Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395388/Gau-3734365.inp" -scrdir="/scratch/webmo-1704971/395388/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3734366. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY EmpiricalDispersio n=GD3BJ ---------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- H2OF(-1) fluoride water dimer Cs -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 F O 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 Variables: B1 2.2 B2 1.06548 B3 0.96143 A1 2.24476 A2 102.60839 D1 0. Add virtual bond connecting atoms H3 and F1 Dist= 2.15D+00. The following ModRedundant input section has been read: B 1 2 S 250 0.0320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 Scan ! ! R2 R(1,3) 1.1361 estimate D2E/DX2 ! ! R3 R(2,3) 1.0655 estimate D2E/DX2 ! ! R4 R(2,4) 0.9614 estimate D2E/DX2 ! ! A1 A(3,2,4) 102.6084 estimate D2E/DX2 ! ! A2 L(1,3,2,4,-1) 175.6501 estimate D2E/DX2 ! ! A3 L(1,3,2,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 251 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 9 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 2.200000 3 1 0 0.041733 0.000000 1.135340 4 1 0 -0.945749 0.000000 2.372957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.200000 0.000000 3 H 1.136107 1.065478 0.000000 4 H 2.554480 0.961434 1.583293 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 598.9136680 11.5102901 11.2932495 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0856838632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0844913473 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 7.95D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384809814 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -24.31766 -18.84205 -0.83397 -0.71624 -0.26614 Alpha occ. eigenvalues -- -0.16368 -0.09289 -0.08560 -0.04673 -0.04391 Alpha virt. eigenvalues -- 0.24410 0.31948 0.33754 0.35066 0.36811 Alpha virt. eigenvalues -- 0.38954 0.44649 0.44725 0.56942 0.65056 Alpha virt. eigenvalues -- 0.72629 0.85361 1.16513 1.22690 1.23010 Alpha virt. eigenvalues -- 1.39309 1.40246 1.50744 1.55158 1.56038 Alpha virt. eigenvalues -- 1.59798 1.66222 1.86681 1.93470 2.00452 Alpha virt. eigenvalues -- 2.06617 2.25602 2.29040 2.31401 2.31444 Alpha virt. eigenvalues -- 2.36795 2.70067 2.79380 2.85574 2.97847 Alpha virt. eigenvalues -- 3.07376 3.27684 3.75282 5.20327 5.61256 Alpha virt. eigenvalues -- 6.00858 6.58990 6.59239 7.05207 7.08306 Alpha virt. eigenvalues -- 7.15485 7.20910 7.25921 7.51042 9.37063 Alpha virt. eigenvalues -- 9.37177 9.48343 9.49018 9.98327 50.18983 Alpha virt. eigenvalues -- 67.10946 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.816965 -0.154899 0.105162 0.016395 2 O -0.154899 8.622129 0.229073 0.217805 3 H 0.105162 0.229073 0.184000 -0.029873 4 H 0.016395 0.217805 -0.029873 0.609580 Mulliken charges: 1 1 F -0.783623 2 O -0.914108 3 H 0.511639 4 H 0.186093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.783623 2 O -0.216377 Electronic spatial extent (au): = 207.9095 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3113 Y= -0.0000 Z= -4.5709 Tot= 4.7553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8922 YY= -15.3101 ZZ= -27.9206 XY= -0.0000 XZ= -3.5437 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8155 YY= 3.3975 ZZ= -9.2130 XY= -0.0000 XZ= -3.5437 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2313 YYY= -0.0000 ZZZ= -86.8129 XYY= 0.4577 XXY= -0.0000 XXZ= -13.7255 XZZ= -8.6510 YZZ= -0.0000 YYZ= -19.3218 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1408 YYYY= -16.3604 ZZZZ= -331.3381 XXXY= -0.0000 XXXZ= 0.1448 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -19.9912 ZZZY= -0.0000 XXYY= -5.4879 XXZZ= -35.5151 YYZZ= -48.3772 XXYZ= -0.0000 YYXZ= 0.9659 ZZXY= -0.0000 N-N= 3.208449134729D+01 E-N=-4.905865639130D+02 KE= 1.761185520054D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000218250 0.000000000 -0.057452976 2 8 -0.002150131 -0.000000000 0.055041248 3 1 0.001685977 0.000000000 0.000049385 4 1 0.000245904 -0.000000000 0.002362344 ------------------------------------------------------------------- Cartesian Forces: Max 0.057452976 RMS 0.022991919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038341299 RMS 0.017819020 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05979 R2 0.00000 0.29985 R3 0.00000 0.00000 0.37808 R4 0.00000 0.00000 0.00000 0.55166 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00230 A3 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00333 0.16000 0.33898 0.55166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.77694795D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06576523 RMS(Int)= 0.00369653 Iteration 2 RMS(Cart)= 0.00211730 RMS(Int)= 0.00199846 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00199846 Iteration 1 RMS(Cart)= 0.00061831 RMS(Int)= 0.00066574 Iteration 2 RMS(Cart)= 0.00020598 RMS(Int)= 0.00073598 Iteration 3 RMS(Cart)= 0.00006862 RMS(Int)= 0.00078626 Iteration 4 RMS(Cart)= 0.00002286 RMS(Int)= 0.00080532 Iteration 5 RMS(Cart)= 0.00000761 RMS(Int)= 0.00081191 Iteration 6 RMS(Cart)= 0.00000254 RMS(Int)= 0.00081413 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00081487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.03834 0.00000 0.00000 -0.00000 4.15740 R2 2.14693 0.01909 0.00000 -0.00589 -0.00132 2.14561 R3 2.01346 0.01912 0.00000 -0.00459 -0.00001 2.01345 R4 1.81685 0.00018 0.00000 0.00033 0.00033 1.81718 A1 1.79085 0.00430 0.00000 0.02686 0.02686 1.81772 A2 3.06567 0.00198 0.00000 0.13278 0.13252 3.19819 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004303 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.098749 0.001800 NO RMS Displacement 0.065841 0.001200 NO Predicted change in Energy=-2.736762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.047922 -0.000000 -0.016028 2 8 0 -0.005091 -0.000000 2.183332 3 1 0 -0.010523 0.000000 1.117875 4 1 0 -0.936324 -0.000000 2.423117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.199999 0.000000 3 H 1.135409 1.065471 0.000000 4 H 2.630241 0.961609 1.600239 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 633.0818203 11.4452423 11.2420025 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0302467320 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0290603369 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 7.58D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.075691 -0.000000 -0.022193 Rot= 0.999952 0.000000 0.009794 0.000000 Ang= 1.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384748167 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000163196 0.000000000 -0.056632749 2 8 -0.005430977 0.000000000 0.054753572 3 1 0.005503763 -0.000000000 -0.000789153 4 1 0.000090410 -0.000000000 0.002668330 ------------------------------------------------------------------- Cartesian Forces: Max 0.056632749 RMS 0.022863337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038071774 RMS 0.017757195 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 6.16D-05 DEPred=-2.74D-04 R=-2.25D-01 Trust test=-2.25D-01 RLast= 1.35D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05988 R2 0.00019 0.29928 R3 -0.00007 -0.00017 0.37813 R4 -0.00013 0.00018 0.00011 0.55164 A1 -0.00014 0.01056 0.00024 -0.00482 0.04214 A2 0.00207 0.00536 -0.00165 -0.00338 -0.01170 A3 -0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.05029 A3 -0.00000 0.00230 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03409 0.05878 0.33909 0.55170 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.26959180D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.57424. Iteration 1 RMS(Cart)= 0.03519624 RMS(Int)= 0.00101933 Iteration 2 RMS(Cart)= 0.00069151 RMS(Int)= 0.00058776 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058776 Iteration 1 RMS(Cart)= 0.00018436 RMS(Int)= 0.00019578 Iteration 2 RMS(Cart)= 0.00006145 RMS(Int)= 0.00021645 Iteration 3 RMS(Cart)= 0.00002048 RMS(Int)= 0.00023124 Iteration 4 RMS(Cart)= 0.00000683 RMS(Int)= 0.00023686 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00023880 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00023945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.03807 0.00000 0.00000 0.00000 4.15740 R2 2.14561 0.01849 0.00076 -0.00195 -0.00254 2.14307 R3 2.01345 0.01934 0.00001 0.00231 0.00097 2.01442 R4 1.81718 0.00058 -0.00019 0.00156 0.00137 1.81854 A1 1.81772 0.00474 -0.01542 0.10178 0.08636 1.90407 A2 3.19819 -0.00437 -0.07610 0.00611 -0.07001 3.12818 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004737 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.055964 0.001800 NO RMS Displacement 0.034752 0.001200 NO Predicted change in Energy=-2.745704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.046159 0.000000 -0.025680 2 8 0 -0.023480 0.000000 2.173218 3 1 0 0.017629 -0.000000 1.108026 4 1 0 -0.944325 -0.000000 2.452732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.200001 0.000000 3 H 1.134065 1.065985 0.000000 4 H 2.669004 0.962332 1.653357 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 653.1450382 11.4103332 11.2144192 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9930610301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.9918783645 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 7.77D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.071941 0.000000 -0.036235 Rot= 0.999925 0.000000 0.012287 -0.000000 Ang= 1.41 deg. B after Tr= -0.003840 0.000000 -0.014419 Rot= 0.999997 0.000000 0.002498 -0.000000 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384866861 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.002157719 -0.000000000 -0.055749538 2 8 -0.001053727 -0.000000000 0.059441129 3 1 -0.002672268 0.000000000 -0.001014783 4 1 0.001568275 -0.000000000 -0.002676808 ------------------------------------------------------------------- Cartesian Forces: Max 0.059441129 RMS 0.023566962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037501538 RMS 0.017445753 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -5.70D-05 DEPred=-2.75D-04 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.29D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06058 R2 0.00062 0.29954 R3 -0.00007 -0.00019 0.37774 R4 0.00265 0.00185 -0.00055 0.56158 A1 0.00797 0.01534 -0.00437 0.01977 0.08229 A2 -0.00104 0.00355 0.00085 -0.01156 -0.01848 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 A3 A2 0.04808 A3 -0.00000 0.00230 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03971 0.08877 0.33956 0.56272 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41346527D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.44662. Iteration 1 RMS(Cart)= 0.02848770 RMS(Int)= 0.00071366 Iteration 2 RMS(Cart)= 0.00054806 RMS(Int)= 0.00019148 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019148 Iteration 1 RMS(Cart)= 0.00006027 RMS(Int)= 0.00006397 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00007072 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00007556 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00007739 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00007802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.03750 -0.00000 0.00000 -0.00000 4.15740 R2 2.14307 0.01829 0.00172 -0.00093 0.00035 2.14342 R3 2.01442 0.01920 -0.00043 0.00065 -0.00022 2.01420 R4 1.81854 -0.00228 -0.00076 -0.00163 -0.00239 1.81616 A1 1.90407 -0.00383 -0.05057 -0.00158 -0.05215 1.85192 A2 3.12818 0.00109 -0.02792 0.02039 -0.00753 3.12064 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.058275 0.001800 NO RMS Displacement 0.028695 0.001200 NO Predicted change in Energy=-8.961127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.031502 0.000000 -0.015785 2 8 0 -0.012397 0.000000 2.183777 3 1 0 0.020379 -0.000000 1.118411 4 1 0 -0.943500 -0.000000 2.421894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.200001 0.000000 3 H 1.134251 1.065870 0.000000 4 H 2.625435 0.961069 1.621152 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 630.2773323 11.4494334 11.2451571 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0345542241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0333676494 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 7.72D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.022300 0.000000 0.014686 Rot= 0.999990 0.000000 -0.004454 -0.000000 Ang= -0.51 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384961075 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001132230 -0.000000000 -0.056672059 2 8 -0.001429945 -0.000000000 0.056954329 3 1 0.000133214 0.000000000 -0.000381100 4 1 0.000164501 0.000000000 0.000098830 ------------------------------------------------------------------- Cartesian Forces: Max 0.056954329 RMS 0.023200295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037918886 RMS 0.017553289 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -9.42D-05 DEPred=-8.96D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.5227D-01 1.5824D-01 Trust test= 1.05D+00 RLast= 5.27D-02 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06068 R2 0.00067 0.29683 R3 -0.00006 0.00026 0.37770 R4 0.00315 -0.00195 0.00052 0.55976 A1 0.00780 0.01054 -0.00246 0.01661 0.08043 A2 0.00046 0.00492 -0.00099 -0.00797 -0.02022 A3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 A3 A2 0.05193 A3 -0.00000 0.00230 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04112 0.09012 0.33739 0.56049 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.33597092D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06044. Iteration 1 RMS(Cart)= 0.00233313 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.03792 0.00000 0.00000 -0.00000 4.15740 R2 2.14342 0.01876 -0.00002 -0.00065 -0.00067 2.14275 R3 2.01420 0.01915 0.00001 0.00063 0.00064 2.01485 R4 1.81616 -0.00014 0.00014 -0.00048 -0.00033 1.81582 A1 1.85192 0.00025 0.00315 0.00050 0.00365 1.85557 A2 3.12064 0.00041 0.00046 0.00097 0.00143 3.12207 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.004537 0.001800 NO RMS Displacement 0.002332 0.001200 NO Predicted change in Energy=-5.746520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.032838 -0.000000 -0.016445 2 8 0 -0.013267 -0.000000 2.183072 3 1 0 0.019802 0.000000 1.117375 4 1 0 -0.943389 0.000000 2.424295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.200000 0.000000 3 H 1.133895 1.066210 0.000000 4 H 2.628732 0.960893 1.623508 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 632.2683328 11.4464686 11.2429287 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.0326664817 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0314802109 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 7.72D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.002068 -0.000000 -0.000958 Rot= 1.000000 -0.000000 0.000388 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.384961724 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001202312 0.000000000 -0.056643578 2 8 -0.001180693 0.000000000 0.056939892 3 1 -0.000028380 -0.000000000 -0.000286384 4 1 0.000006761 -0.000000000 -0.000009930 ------------------------------------------------------------------- Cartesian Forces: Max 0.056939892 RMS 0.023190459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037867645 RMS 0.017529162 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 251 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 2 1 3 4 5 DE= -6.49D-07 DEPred=-5.75D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.04D-03 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06252 R2 0.00278 0.27210 R3 -0.00130 0.03170 0.33508 R4 0.00021 -0.02183 0.02073 0.56098 A1 0.01462 0.03406 -0.03014 0.01195 0.09255 A2 0.00049 0.00484 -0.00122 -0.00787 -0.02052 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.05195 A3 -0.00000 0.00230 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00230 0.04099 0.09177 0.28025 0.56434 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.33703027D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21715 -0.21715 Iteration 1 RMS(Cart)= 0.00058562 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000814 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.03787 -0.00000 0.00000 0.00000 4.15740 R2 2.14275 0.01879 -0.00015 -0.00044 -0.00060 2.14215 R3 2.01485 0.01907 0.00014 0.00046 0.00058 2.01543 R4 1.81582 -0.00001 -0.00007 0.00001 -0.00006 1.81577 A1 1.85557 -0.00001 0.00079 -0.00035 0.00044 1.85601 A2 3.12207 0.00041 0.00031 0.00048 0.00079 3.12286 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-1.524436D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = 0.0379 ! ! R2 R(1,3) 1.1339 -DE/DX = 0.0188 ! ! R3 R(2,3) 1.0662 -DE/DX = 0.0191 ! ! R4 R(2,4) 0.9609 -DE/DX = 0.0 ! ! A1 A(3,2,4) 106.3164 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 178.8814 -DE/DX = 0.0004 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242665 RMS(Int)= 0.01319536 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.01319536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.01319536 Iteration 1 RMS(Cart)= 0.00414334 RMS(Int)= 0.00439795 Iteration 2 RMS(Cart)= 0.00138119 RMS(Int)= 0.00486210 Iteration 3 RMS(Cart)= 0.00046039 RMS(Int)= 0.00519449 Iteration 4 RMS(Cart)= 0.00015345 RMS(Int)= 0.00532063 Iteration 5 RMS(Cart)= 0.00005115 RMS(Int)= 0.00536421 Iteration 6 RMS(Cart)= 0.00001705 RMS(Int)= 0.00537890 Iteration 7 RMS(Cart)= 0.00000568 RMS(Int)= 0.00538382 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00538546 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.037405 0.000000 -0.035898 2 8 0 -0.015584 0.000000 2.195473 3 1 0 0.020230 -0.000000 1.113549 4 1 0 -0.946067 -0.000000 2.435173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.231999 0.000000 3 H 1.149575 1.082517 0.000000 4 H 2.659588 0.960862 1.637199 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 632.6321900 11.1229097 10.9307261 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6436777889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6424947817 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.21D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006371 0.000000 -0.006687 Rot= 0.999999 0.000000 0.001049 -0.000000 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.388002307 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001064019 -0.000000002 -0.045386788 2 8 -0.000485022 -0.000000002 0.042999674 3 1 -0.000415381 0.000000003 0.002755774 4 1 -0.000163616 0.000000000 -0.000368660 ------------------------------------------------------------------- Cartesian Forces: Max 0.045386788 RMS 0.018069840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029344458 RMS 0.013606511 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06252 R2 0.00278 0.27210 R3 -0.00130 0.03170 0.33508 R4 0.00021 -0.02183 0.02073 0.56098 A1 0.01462 0.03406 -0.03014 0.01195 0.09255 A2 0.00049 0.00484 -0.00122 -0.00787 -0.02052 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.05195 A3 -0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.04100 0.09177 0.28025 0.56434 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.93974070D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00997269 RMS(Int)= 0.00006681 Iteration 2 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21787 0.02934 0.00000 0.00000 0.00000 4.21787 R2 2.17238 0.01605 0.00000 0.00696 0.00697 2.17936 R3 2.04566 0.01329 0.00000 -0.00684 -0.00683 2.03883 R4 1.81577 0.00007 0.00000 0.00085 0.00085 1.81662 A1 1.85601 -0.00072 0.00000 -0.01412 -0.01412 1.84189 A2 3.12344 0.00028 0.00000 -0.00642 -0.00642 3.11702 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.019218 0.001800 NO RMS Displacement 0.010002 0.001200 NO Predicted change in Energy=-1.502666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.031783 -0.000000 -0.033834 2 8 0 -0.012235 -0.000000 2.197732 3 1 0 0.022733 0.000000 1.119396 4 1 0 -0.946296 0.000000 2.425003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.232000 0.000000 3 H 1.153266 1.078902 0.000000 4 H 2.646227 0.961313 1.625923 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 625.1603819 11.1341473 10.9393173 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6527344195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6515499594 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.25D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008647 -0.000000 0.003001 Rot= 0.999999 -0.000000 -0.001573 0.000000 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.388021294 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000851068 0.000000019 -0.045361409 2 8 -0.001261651 0.000000021 0.043541394 3 1 0.000164796 -0.000000040 0.001730008 4 1 0.000245787 -0.000000001 0.000090007 ------------------------------------------------------------------- Cartesian Forces: Max 0.045361409 RMS 0.018163413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029672832 RMS 0.013743803 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 2 out of 251 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=-1.50D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.6613D-01 5.5047D-02 Trust test= 1.26D+00 RLast= 1.83D-02 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06640 R2 0.00442 0.23297 R3 -0.00085 0.08366 0.26785 R4 -0.00370 -0.01971 0.01536 0.56457 A1 0.02519 0.04594 -0.03853 0.00058 0.11995 A2 0.00096 0.00460 -0.00059 -0.00830 -0.01917 A3 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.05200 A3 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04261 0.08757 0.20681 0.56627 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.31549404D-06 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.36808. Iteration 1 RMS(Cart)= 0.00299902 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21787 0.02967 0.00000 0.00000 -0.00000 4.21787 R2 2.17936 0.01570 0.00257 0.00312 0.00569 2.18505 R3 2.03883 0.01397 -0.00251 -0.00311 -0.00562 2.03321 R4 1.81662 -0.00022 0.00031 -0.00039 -0.00007 1.81655 A1 1.84189 0.00026 -0.00520 0.00319 -0.00201 1.83988 A2 3.11702 0.00031 -0.00236 -0.00023 -0.00260 3.11443 A3 3.14159 0.00000 -0.00000 0.00002 0.00002 3.14161 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.005343 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-4.831327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.030260 0.000002 -0.034034 2 8 0 -0.011683 0.000002 2.197571 3 1 0 0.023670 -0.000003 1.122224 4 1 0 -0.946263 -0.000000 2.422535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.231999 0.000000 3 H 1.156276 1.075928 0.000000 4 H 2.643545 0.961275 1.622215 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 623.8744347 11.1362513 10.9409537 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6555746940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6543897688 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.28D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.002405 0.000003 -0.000326 Rot= 1.000000 0.000000 -0.000381 -0.000001 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.388027889 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000819562 -0.000000205 -0.045197300 2 8 -0.001259771 -0.000000227 0.044277667 3 1 0.000209778 0.000000423 0.000776610 4 1 0.000230430 0.000000009 0.000143023 ------------------------------------------------------------------- Cartesian Forces: Max 0.045197300 RMS 0.018271761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029881767 RMS 0.013834423 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 2 out of 251 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= -6.59D-06 DEPred=-4.83D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 2.6613D-01 2.5935D-02 Trust test= 1.37D+00 RLast= 8.65D-03 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07748 R2 -0.00492 0.19764 R3 0.01718 0.12278 0.22887 R4 -0.00682 -0.00580 -0.00389 0.56250 A1 0.03814 0.02250 -0.00172 0.00024 0.13137 A2 0.00313 0.00606 -0.00119 -0.00978 -0.01567 A3 -0.00002 0.00002 -0.00003 0.00000 -0.00002 A2 A3 A2 0.05217 A3 -0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.04707 0.08713 0.13961 0.56269 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.22336970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60789 -0.60789 Iteration 1 RMS(Cart)= 0.00132406 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000592 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21787 0.02988 -0.00000 0.00000 0.00000 4.21787 R2 2.18505 0.01532 0.00346 0.00064 0.00408 2.18913 R3 2.03321 0.01455 -0.00342 -0.00062 -0.00405 2.02916 R4 1.81655 -0.00019 -0.00004 -0.00030 -0.00035 1.81620 A1 1.83988 0.00035 -0.00122 0.00300 0.00178 1.84166 A2 3.11443 0.00037 -0.00158 0.00041 -0.00117 3.11326 A3 3.14161 -0.00000 0.00001 -0.00020 -0.00019 3.14141 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002626 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-2.058252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.030144 -0.000019 -0.034807 2 8 0 -0.012021 -0.000021 2.196796 3 1 0 0.024049 0.000039 1.123614 4 1 0 -0.946188 0.000001 2.422694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.232000 0.000000 3 H 1.158436 1.073788 0.000000 4 H 2.644340 0.961091 1.621410 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 624.4777720 11.1354266 10.9403429 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6561884036 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6550033751 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.31D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.000242 -0.000031 -0.001152 Rot= 1.000000 -0.000001 0.000021 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.388030199 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000847919 0.000002434 -0.045036110 2 8 -0.001017760 0.000002651 0.044914509 3 1 0.000082768 -0.000004994 0.000053559 4 1 0.000087073 -0.000000092 0.000068041 ------------------------------------------------------------------- Cartesian Forces: Max 0.045036110 RMS 0.018365142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030014893 RMS 0.013893789 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 2 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-06 DEPred=-2.06D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-03 DXNew= 2.6613D-01 1.8426D-02 Trust test= 1.12D+00 RLast= 6.14D-03 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07983 R2 -0.01423 0.19254 R3 0.02952 0.12372 0.23453 R4 -0.00175 0.00048 -0.00861 0.55692 A1 0.02785 0.00835 0.00950 0.01264 0.10344 A2 0.00510 0.00509 0.00104 -0.00985 -0.01521 A3 0.00024 -0.00036 0.00057 0.00008 -0.00005 A2 A3 A2 0.05270 A3 0.00009 0.00231 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.04801 0.08975 0.10749 0.55756 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.63085509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18071 -0.22891 0.04820 Iteration 1 RMS(Cart)= 0.00094685 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000648 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21787 0.03001 0.00000 0.00000 0.00000 4.21787 R2 2.18913 0.01503 0.00046 -0.00016 0.00028 2.18941 R3 2.02916 0.01498 -0.00046 0.00018 -0.00029 2.02887 R4 1.81620 -0.00007 -0.00006 -0.00010 -0.00016 1.81604 A1 1.84166 0.00016 0.00042 0.00122 0.00164 1.84329 A2 3.11326 0.00044 -0.00009 0.00041 0.00032 3.11358 A3 3.14141 0.00000 -0.00004 0.00165 0.00161 3.14302 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-1.676287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.232 -DE/DX = 0.03 ! ! R2 R(1,3) 1.1584 -DE/DX = 0.015 ! ! R3 R(2,3) 1.0738 -DE/DX = 0.015 ! ! R4 R(2,4) 0.9611 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 105.5192 -DE/DX = 0.0002 ! ! A2 L(1,3,2,4,-1) 178.3765 -DE/DX = 0.0004 ! ! A3 L(1,3,2,4,-2) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01245452 RMS(Int)= 0.01319469 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.01319469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.01319469 Iteration 1 RMS(Cart)= 0.00415226 RMS(Int)= 0.00439744 Iteration 2 RMS(Cart)= 0.00138403 RMS(Int)= 0.00486151 Iteration 3 RMS(Cart)= 0.00046129 RMS(Int)= 0.00519382 Iteration 4 RMS(Cart)= 0.00015374 RMS(Int)= 0.00531991 Iteration 5 RMS(Cart)= 0.00005124 RMS(Int)= 0.00536347 Iteration 6 RMS(Cart)= 0.00001708 RMS(Int)= 0.00537816 Iteration 7 RMS(Cart)= 0.00000569 RMS(Int)= 0.00538307 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00538471 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.034853 0.000148 -0.054599 2 8 0 -0.014587 0.000166 2.208860 3 1 0 0.024541 -0.000309 1.119936 4 1 0 -0.948823 -0.000005 2.434100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.263999 0.000000 3 H 1.174581 1.089627 0.000000 4 H 2.676050 0.961005 1.635379 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 625.2929262 10.8241370 10.6399541 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2773686055 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2761862124 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.84D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006556 0.000256 -0.007179 Rot= 0.999999 0.000005 0.001110 -0.000082 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390396100 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000770305 -0.000020791 -0.035015191 2 8 -0.000210035 -0.000023788 0.032168984 3 1 -0.000435188 0.000044065 0.003177671 4 1 -0.000125082 0.000000514 -0.000331464 ------------------------------------------------------------------- Cartesian Forces: Max 0.035015191 RMS 0.013759724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022287619 RMS 0.010354800 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07983 R2 -0.01423 0.19254 R3 0.02952 0.12372 0.23453 R4 -0.00175 0.00048 -0.00861 0.55692 A1 0.02785 0.00835 0.00950 0.01264 0.10344 A2 0.00510 0.00509 0.00104 -0.00985 -0.01521 A3 0.00024 -0.00036 0.00057 0.00008 -0.00005 A2 A3 A2 0.05270 A3 0.00009 0.00231 ITU= 0 Eigenvalues --- 0.00230 0.04801 0.08975 0.10749 0.55756 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.06679463D-05 EMin= 2.30074121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796122 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02229 0.00000 0.00000 -0.00000 4.27834 R2 2.21964 0.01273 0.00000 0.01779 0.01779 2.23743 R3 2.05910 0.00954 0.00000 -0.01772 -0.01772 2.04138 R4 1.81604 0.00004 0.00000 -0.00011 -0.00011 1.81593 A1 1.84329 -0.00064 0.00000 -0.00630 -0.00630 1.83699 A2 3.11446 0.00038 0.00000 -0.00233 -0.00233 3.11212 A3 3.14301 -0.00003 0.00000 -0.00467 -0.00467 3.13834 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.015753 0.001800 NO RMS Displacement 0.007967 0.001200 NO Predicted change in Energy=-3.043074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.031922 -0.000342 -0.055703 2 8 0 -0.012838 -0.000386 2.207854 3 1 0 0.025158 0.000716 1.128272 4 1 0 -0.948259 0.000012 2.427874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.263999 0.000000 3 H 1.183995 1.080251 0.000000 4 H 2.670002 0.960948 1.623733 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 622.5056731 10.8284994 10.6433585 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2854655017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2842812182 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.92D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.004597 -0.000750 -0.001698 Rot= 1.000000 -0.000014 -0.000844 0.000242 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390432454 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000633977 0.000047845 -0.034748263 2 8 -0.000473394 0.000053663 0.034281780 3 1 -0.000020464 -0.000099801 0.000563617 4 1 -0.000140118 -0.000001706 -0.000097135 ------------------------------------------------------------------- Cartesian Forces: Max 0.034748263 RMS 0.014093942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022982316 RMS 0.010639875 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 251 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= -3.64D-05 DEPred=-3.04D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.6613D-01 7.9227D-02 Trust test= 1.19D+00 RLast= 2.64D-02 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07426 R2 -0.00916 0.18875 R3 0.02078 0.13026 0.22325 R4 -0.00007 -0.00173 -0.00479 0.55699 A1 0.02345 0.01268 0.00202 0.01368 0.10011 A2 0.00401 0.00674 -0.00180 -0.01007 -0.01580 A3 0.00135 -0.00198 0.00337 0.00026 0.00058 A2 A3 A2 0.05300 A3 -0.00018 0.00254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.04566 0.07729 0.10545 0.55763 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.32751349D-06 EMin= 2.33263960D-03 Quartic linear search produced a step of 0.21990. Iteration 1 RMS(Cart)= 0.00844403 RMS(Int)= 0.00014788 Iteration 2 RMS(Cart)= 0.00010988 RMS(Int)= 0.00006027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006027 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00002401 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02298 -0.00000 0.00000 -0.00000 4.27834 R2 2.23743 0.01177 0.00391 0.00150 0.00555 2.24297 R3 2.04138 0.01121 -0.00390 -0.00144 -0.00519 2.03618 R4 1.81593 0.00011 -0.00002 0.00020 0.00018 1.81611 A1 1.83699 -0.00023 -0.00139 -0.00229 -0.00368 1.83331 A2 3.11212 0.00025 -0.00051 -0.00339 -0.00389 3.10823 A3 3.13834 0.00008 -0.00103 0.03919 0.03816 3.17650 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015977 0.001800 NO RMS Displacement 0.008449 0.001200 NO Predicted change in Energy=-6.569393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.029658 0.003674 -0.055476 2 8 0 -0.011934 0.004206 2.208141 3 1 0 0.026616 -0.007738 1.131395 4 1 0 -0.948356 -0.000142 2.424237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.263999 0.000000 3 H 1.186930 1.077502 0.000000 4 H 2.665615 0.961042 1.619280 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 620.1646661 10.8318282 10.6459474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2889157295 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2877305579 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.97D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.003502 0.006169 0.000299 Rot= 0.999998 0.000125 -0.000565 -0.002007 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390422300 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000612952 -0.000516746 -0.034699909 2 8 -0.000631204 -0.000576528 0.034913538 3 1 0.000055225 0.001071282 -0.000216490 4 1 -0.000036973 0.000021993 0.000002862 ------------------------------------------------------------------- Cartesian Forces: Max 0.034913538 RMS 0.014217395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023213997 RMS 0.010748458 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 3 out of 251 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= 1.02D-05 DEPred=-6.57D-06 R=-1.55D+00 Trust test=-1.55D+00 RLast= 3.93D-02 DXMaxT set to 7.91D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06568 R2 0.00130 0.17604 R3 0.00455 0.14988 0.19322 R4 0.00163 -0.00384 -0.00144 0.55668 A1 0.01664 0.02099 -0.01087 0.01503 0.09470 A2 0.00309 0.00783 -0.00346 -0.00987 -0.01653 A3 -0.00373 0.00516 -0.01004 0.00045 -0.00340 A2 A3 A2 0.05291 A3 -0.00115 0.02126 ITU= -1 1 0 Eigenvalues --- 0.01053 0.03166 0.05559 0.10513 0.55738 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.59162744D-05. DidBck=T Rises=T En-DIIS coefs: 0.37399 0.62601 Iteration 1 RMS(Cart)= 0.00961162 RMS(Int)= 0.00017127 Iteration 2 RMS(Cart)= 0.00012402 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002083 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02321 0.00000 0.00000 -0.00000 4.27834 R2 2.24297 0.01148 -0.00347 0.01192 0.00850 2.25147 R3 2.03618 0.01171 0.00325 -0.01183 -0.00853 2.02765 R4 1.81611 0.00003 -0.00011 0.00028 0.00017 1.81628 A1 1.83331 0.00001 0.00230 -0.00740 -0.00510 1.82821 A2 3.10823 0.00038 0.00244 -0.00736 -0.00493 3.10330 A3 3.17650 -0.00083 -0.02389 -0.01542 -0.03930 3.13720 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.016452 0.001800 NO RMS Displacement 0.009624 0.001200 NO Predicted change in Energy=-1.598131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.026474 -0.000433 -0.055273 2 8 0 -0.010634 -0.000593 2.208422 3 1 0 0.028560 0.000967 1.136152 4 1 0 -0.948416 0.000058 2.418996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.263999 0.000000 3 H 1.191428 1.072987 0.000000 4 H 2.659402 0.961133 1.612505 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 617.2464961 10.8365482 10.6495823 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2954310531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2942444960 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.01D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.004954 -0.006320 0.000238 Rot= 0.999997 -0.000144 -0.000801 0.002090 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390425914 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000572988 0.000066824 -0.034649430 2 8 -0.000841626 0.000071048 0.036040235 3 1 0.000196944 -0.000134425 -0.001546568 4 1 0.000071694 -0.000003447 0.000155763 ------------------------------------------------------------------- Cartesian Forces: Max 0.036040235 RMS 0.014442431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023623904 RMS 0.010943432 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 3 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.61D-06 DEPred=-1.60D-05 R= 2.26D-01 Trust test= 2.26D-01 RLast= 4.17D-02 DXMaxT set to 7.91D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07231 R2 -0.00827 0.18937 R3 0.01903 0.12912 0.22320 R4 0.00096 -0.00276 -0.00367 0.55640 A1 0.02136 0.01406 -0.00002 0.01480 0.09790 A2 0.00378 0.00670 -0.00135 -0.00972 -0.01619 A3 0.00127 -0.00137 0.00184 0.00029 -0.00001 A2 A3 A2 0.05292 A3 -0.00076 0.02328 ITU= 0 -1 1 0 Eigenvalues --- 0.02318 0.04494 0.07767 0.10481 0.55708 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.91075450D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30971 0.27369 0.41660 Iteration 1 RMS(Cart)= 0.00604953 RMS(Int)= 0.00004011 Iteration 2 RMS(Cart)= 0.00002649 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02362 0.00000 0.00000 0.00000 4.27834 R2 2.25147 0.01103 -0.00818 0.00000 -0.00821 2.24326 R3 2.02765 0.01258 0.00805 0.00000 0.00802 2.03567 R4 1.81628 -0.00004 -0.00019 0.00000 -0.00019 1.81609 A1 1.82821 0.00031 0.00505 0.00000 0.00505 1.83326 A2 3.10330 0.00046 0.00502 0.00000 0.00502 3.10832 A3 3.13720 0.00011 0.01123 0.00000 0.01123 3.14843 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.009677 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-8.151668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.029603 0.000746 -0.055506 2 8 0 -0.011901 0.000779 2.208114 3 1 0 0.026624 -0.001528 1.131572 4 1 0 -0.948342 0.000003 2.424117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.264000 0.000000 3 H 1.187085 1.077233 0.000000 4 H 2.665503 0.961031 1.619023 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 620.2263787 10.8319246 10.6460003 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2895458659 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2883606585 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.96D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.004842 0.001820 -0.000278 Rot= 1.000000 0.000040 0.000785 -0.000597 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390433731 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000610044 -0.000100129 -0.034704360 2 8 -0.000627483 -0.000113906 0.034994501 3 1 0.000062554 0.000209714 -0.000296071 4 1 -0.000045115 0.000004320 0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.034994501 RMS 0.014230057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023241269 RMS 0.010758431 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 3 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.82D-06 DEPred=-8.15D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.3306D-01 5.2712D-02 Trust test= 9.59D-01 RLast= 1.76D-02 DXMaxT set to 7.91D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07309 R2 -0.00887 0.18912 R3 0.02190 0.12707 0.23101 R4 0.00132 -0.00290 -0.00366 0.55603 A1 0.02181 0.01354 0.00226 0.01527 0.09801 A2 0.00358 0.00678 -0.00102 -0.00949 -0.01643 A3 0.00054 -0.00081 -0.00010 0.00019 -0.00040 A2 A3 A2 0.05293 A3 -0.00070 0.02394 ITU= 1 0 -1 1 0 Eigenvalues --- 0.02391 0.04554 0.08325 0.10444 0.55673 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.16274038D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.38442 -0.13003 -0.25440 0.00000 Iteration 1 RMS(Cart)= 0.00130378 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02324 0.00000 0.00000 -0.00000 4.27834 R2 2.24326 0.01147 -0.00099 -0.00074 -0.00172 2.24154 R3 2.03567 0.01176 0.00091 0.00083 0.00175 2.03743 R4 1.81609 0.00004 -0.00003 0.00010 0.00007 1.81615 A1 1.83326 -0.00001 0.00064 -0.00074 -0.00010 1.83317 A2 3.10832 0.00035 0.00068 -0.00171 -0.00103 3.10729 A3 3.14843 -0.00016 -0.00568 -0.00003 -0.00571 3.14272 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-7.006389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.029319 0.000147 -0.055163 2 8 0 -0.011916 0.000088 2.208461 3 1 0 0.027086 -0.000264 1.131007 4 1 0 -0.948505 0.000029 2.423992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.264000 0.000000 3 H 1.186172 1.078160 0.000000 4 H 2.665023 0.961068 1.619749 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 619.9246444 10.8323680 10.6463373 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2892657109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2880806186 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 8.96D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.000424 -0.000923 0.000508 Rot= 1.000000 -0.000020 -0.000045 0.000301 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.390434431 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000631818 -0.000015534 -0.034738748 2 8 -0.000615432 -0.000019854 0.034755704 3 1 -0.000004162 0.000034673 -0.000011355 4 1 -0.000012224 0.000000715 -0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.034755704 RMS 0.014187787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023169626 RMS 0.010724788 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 3 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.00D-07 DEPred=-7.01D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.30D-03 DXMaxT set to 7.91D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07570 R2 -0.01176 0.18885 R3 0.02609 0.12786 0.22862 R4 0.00222 -0.00164 -0.00569 0.55465 A1 0.02205 0.01156 0.00501 0.01674 0.09677 A2 0.00098 0.00747 -0.00210 -0.00871 -0.01821 A3 -0.00155 -0.00078 0.00018 0.00078 -0.00147 A2 A3 A2 0.05389 A3 0.00020 0.02412 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.02409 0.04500 0.08271 0.10305 0.55545 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.29687205D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.08904 -0.09171 0.01283 -0.01015 0.00000 Iteration 1 RMS(Cart)= 0.00021911 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27834 0.02317 -0.00000 0.00000 0.00000 4.27834 R2 2.24154 0.01157 -0.00005 -0.00000 -0.00006 2.24148 R3 2.03743 0.01158 0.00005 0.00003 0.00006 2.03749 R4 1.81615 0.00001 0.00001 0.00002 0.00002 1.81618 A1 1.83317 -0.00001 -0.00007 -0.00011 -0.00018 1.83298 A2 3.10729 0.00042 -0.00016 0.00005 -0.00010 3.10719 A3 3.14272 -0.00003 -0.00094 0.00000 -0.00094 3.14178 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-6.345552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.264 -DE/DX = 0.0232 ! ! R2 R(1,3) 1.1862 -DE/DX = 0.0116 ! ! R3 R(2,3) 1.0782 -DE/DX = 0.0116 ! ! R4 R(2,4) 0.9611 -DE/DX = 0.0 ! ! A1 A(3,2,4) 105.0326 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 178.0347 -DE/DX = 0.0004 ! ! A3 L(1,3,2,4,-2) 180.0645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01247803 RMS(Int)= 0.01319442 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.01319442 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.01319442 Iteration 1 RMS(Cart)= 0.00415941 RMS(Int)= 0.00439674 Iteration 2 RMS(Cart)= 0.00138628 RMS(Int)= 0.00486072 Iteration 3 RMS(Cart)= 0.00046199 RMS(Int)= 0.00519292 Iteration 4 RMS(Cart)= 0.00015396 RMS(Int)= 0.00531896 Iteration 5 RMS(Cart)= 0.00005131 RMS(Int)= 0.00536251 Iteration 6 RMS(Cart)= 0.00001710 RMS(Int)= 0.00537718 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00538209 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00538373 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.033517 0.000048 -0.074584 2 8 0 -0.014072 -0.000026 2.220922 3 1 0 0.027677 -0.000056 1.127534 4 1 0 -0.951138 0.000034 2.434425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.295999 0.000000 3 H 1.202133 1.094185 0.000000 4 H 2.695306 0.961081 1.632803 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 619.9109867 10.5347245 10.3586896 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9211530569 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.9199689785 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.52D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005750 -0.000152 -0.006632 Rot= 1.000000 -0.000003 0.000949 0.000050 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.392210651 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000546295 -0.000002086 -0.025947340 2 8 0.000057315 -0.000004323 0.022743582 3 1 -0.000461724 0.000006286 0.003532948 4 1 -0.000141885 0.000000124 -0.000329190 ------------------------------------------------------------------- Cartesian Forces: Max 0.025947340 RMS 0.010015239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016122271 RMS 0.007526685 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07570 R2 -0.01176 0.18885 R3 0.02609 0.12786 0.22862 R4 0.00222 -0.00164 -0.00569 0.55465 A1 0.02205 0.01156 0.00501 0.01674 0.09677 A2 0.00098 0.00747 -0.00210 -0.00871 -0.01821 A3 -0.00155 -0.00078 0.00018 0.00078 -0.00147 A2 A3 A2 0.05389 A3 0.00020 0.02412 ITU= 0 Eigenvalues --- 0.02409 0.04500 0.08271 0.10305 0.55545 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.58693869D-05 EMin= 2.40863253D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01132651 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33881 0.01612 0.00000 0.00000 0.00000 4.33881 R2 2.27170 0.00983 0.00000 0.02277 0.02278 2.29448 R3 2.06771 0.00628 0.00000 -0.02256 -0.02255 2.04516 R4 1.81618 0.00007 0.00000 0.00014 0.00014 1.81632 A1 1.83298 -0.00064 0.00000 -0.00930 -0.00930 1.82368 A2 3.10829 0.00037 0.00000 -0.00596 -0.00595 3.10233 A3 3.14178 -0.00000 0.00000 0.00021 0.00021 3.14199 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.021106 0.001800 NO RMS Displacement 0.011350 0.001200 NO Predicted change in Energy=-4.315122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.028498 0.000072 -0.075484 2 8 0 -0.011591 -0.000000 2.220166 3 1 0 0.029762 -0.000105 1.138703 4 1 0 -0.950685 0.000033 2.424912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.296000 0.000000 3 H 1.214187 1.082253 0.000000 4 H 2.685290 0.961155 1.617286 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 615.3151974 10.5416533 10.3640944 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9338341331 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.9326457005 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.62D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007745 0.000037 -0.001430 Rot= 0.999999 0.000000 -0.001333 -0.000011 Ang= 0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.392260841 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000440761 -0.000005399 -0.025940326 2 8 -0.000419586 -0.000008235 0.025362303 3 1 0.000002687 0.000013312 0.000574933 4 1 -0.000023862 0.000000322 0.000003089 ------------------------------------------------------------------- Cartesian Forces: Max 0.025940326 RMS 0.010475562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017107263 RMS 0.007919944 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 251 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= -5.02D-05 DEPred=-4.32D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.3306D-01 1.0170D-01 Trust test= 1.16D+00 RLast= 3.39D-02 DXMaxT set to 1.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07571 R2 -0.00940 0.18366 R3 0.02445 0.13456 0.22179 R4 0.00247 -0.00204 -0.00508 0.55463 A1 0.02269 0.01233 0.00529 0.01687 0.09756 A2 0.00143 0.00687 -0.00109 -0.00875 -0.01796 A3 -0.00167 -0.00065 -0.00008 0.00078 -0.00155 A2 A3 A2 0.05385 A3 0.00021 0.02412 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02409 0.04475 0.07042 0.10366 0.55543 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35650589D-07 EMin= 2.40873042D-02 Quartic linear search produced a step of 0.16714. Iteration 1 RMS(Cart)= 0.00158186 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33881 0.01711 0.00000 0.00000 0.00000 4.33881 R2 2.29448 0.00884 0.00381 0.00024 0.00405 2.29853 R3 2.04516 0.00826 -0.00377 -0.00024 -0.00400 2.04116 R4 1.81632 0.00002 0.00002 -0.00000 0.00002 1.81634 A1 1.82368 -0.00000 -0.00155 0.00111 -0.00045 1.82324 A2 3.10233 0.00035 -0.00100 -0.00002 -0.00101 3.10132 A3 3.14199 -0.00001 0.00004 -0.00033 -0.00029 3.14170 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003319 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-1.257067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.027899 0.000041 -0.075868 2 8 0 -0.011397 -0.000037 2.219795 3 1 0 0.030121 -0.000039 1.140459 4 1 0 -0.950639 0.000035 2.423911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.296000 0.000000 3 H 1.216329 1.080134 0.000000 4 H 2.684480 0.961165 1.615283 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 614.9230160 10.5421461 10.3644594 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9354943358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.9343051169 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.64D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.000946 -0.000048 -0.000586 Rot= 1.000000 -0.000001 -0.000147 0.000016 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.392262037 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000436974 -0.000000782 -0.025932288 2 8 -0.000457755 -0.000002865 0.025922732 3 1 0.000017866 0.000003560 0.000006877 4 1 0.000002915 0.000000087 0.000002679 ------------------------------------------------------------------- Cartesian Forces: Max 0.025932288 RMS 0.010586440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017291488 RMS 0.008003685 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 4 out of 251 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= -1.20D-06 DEPred=-1.26D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-03 DXNew= 1.7104D-01 1.7426D-02 Trust test= 9.51D-01 RLast= 5.81D-03 DXMaxT set to 1.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08059 R2 -0.01175 0.18275 R3 0.03122 0.13367 0.22846 R4 0.00200 -0.00194 -0.00559 0.55466 A1 0.02394 0.01124 0.00760 0.01671 0.09774 A2 0.00148 0.00703 -0.00124 -0.00874 -0.01790 A3 -0.00170 -0.00048 -0.00030 0.00080 -0.00152 A2 A3 A2 0.05383 A3 0.00019 0.02411 ITU= 1 1 0 Eigenvalues --- 0.02408 0.04535 0.07378 0.10363 0.55546 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.52214474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02567 -0.02567 Iteration 1 RMS(Cart)= 0.00014403 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33881 0.01729 0.00000 0.00000 0.00000 4.33881 R2 2.29853 0.00864 0.00010 -0.00002 0.00007 2.29860 R3 2.04116 0.00864 -0.00010 0.00005 -0.00006 2.04110 R4 1.81634 -0.00000 0.00000 -0.00001 -0.00001 1.81633 A1 1.82324 0.00001 -0.00001 0.00001 0.00000 1.82324 A2 3.10132 0.00036 -0.00003 -0.00029 -0.00031 3.10101 A3 3.14170 -0.00000 -0.00001 -0.00009 -0.00009 3.14161 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.491671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.296 -DE/DX = 0.0173 ! ! R2 R(1,3) 1.2163 -DE/DX = 0.0086 ! ! R3 R(2,3) 1.0801 -DE/DX = 0.0086 ! ! R4 R(2,4) 0.9612 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4638 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 177.6924 -DE/DX = 0.0004 ! ! A3 L(1,3,2,4,-2) 180.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01250272 RMS(Int)= 0.01319365 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.01319365 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.01319365 Iteration 1 RMS(Cart)= 0.00416710 RMS(Int)= 0.00439603 Iteration 2 RMS(Cart)= 0.00138867 RMS(Int)= 0.00485991 Iteration 3 RMS(Cart)= 0.00046274 RMS(Int)= 0.00519200 Iteration 4 RMS(Cart)= 0.00015419 RMS(Int)= 0.00531799 Iteration 5 RMS(Cart)= 0.00005138 RMS(Int)= 0.00536150 Iteration 6 RMS(Cart)= 0.00001712 RMS(Int)= 0.00537617 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00538107 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00538271 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.032107 0.000032 -0.095355 2 8 0 -0.013593 -0.000049 2.232195 3 1 0 0.030700 -0.000018 1.137000 4 1 0 -0.953230 0.000035 2.434457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.327999 0.000000 3 H 1.232356 1.096091 0.000000 4 H 2.714929 0.961160 1.628347 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 615.0002663 10.2561701 10.0879367 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5769120500 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5757209350 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005728 -0.000016 -0.006724 Rot= 1.000000 -0.000000 0.000952 0.000005 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.393532485 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000370297 0.000000402 -0.018224107 2 8 0.000257651 -0.000000844 0.014597563 3 1 -0.000484407 0.000000408 0.003943946 4 1 -0.000143540 0.000000035 -0.000317403 ------------------------------------------------------------------- Cartesian Forces: Max 0.018224107 RMS 0.006839354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010835202 RMS 0.005131300 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08059 R2 -0.01175 0.18275 R3 0.03122 0.13367 0.22846 R4 0.00200 -0.00194 -0.00559 0.55466 A1 0.02394 0.01124 0.00760 0.01671 0.09774 A2 0.00148 0.00703 -0.00124 -0.00874 -0.01790 A3 -0.00170 -0.00048 -0.00030 0.00080 -0.00152 A2 A3 A2 0.05383 A3 0.00019 0.02411 ITU= 0 Eigenvalues --- 0.02408 0.04535 0.07378 0.10362 0.55546 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15636511D-04 EMin= 2.40792051D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01243658 RMS(Int)= 0.00003764 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39928 0.01084 0.00000 0.00000 0.00000 4.39928 R2 2.32882 0.00739 0.00000 0.02816 0.02817 2.35699 R3 2.07131 0.00343 0.00000 -0.02793 -0.02792 2.04339 R4 1.81633 0.00007 0.00000 0.00012 0.00012 1.81645 A1 1.82324 -0.00062 0.00000 -0.00842 -0.00842 1.81482 A2 3.10231 0.00035 0.00000 -0.00552 -0.00552 3.09679 A3 3.14161 -0.00000 0.00000 -0.00028 -0.00028 3.14132 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.024750 0.001800 NO RMS Displacement 0.012458 0.001200 NO Predicted change in Energy=-5.801980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.027182 0.000002 -0.097155 2 8 0 -0.011194 -0.000086 2.230528 3 1 0 0.032570 0.000047 1.150097 4 1 0 -0.952574 0.000037 2.424826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.328000 0.000000 3 H 1.247264 1.081317 0.000000 4 H 2.705607 0.961221 1.611038 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 610.9752247 10.2619856 10.0924717 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5927432983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5915435876 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007570 -0.000046 -0.002777 Rot= 0.999999 -0.000001 -0.001300 0.000016 Ang= -0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.393598681 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000277395 0.000005058 -0.018488012 2 8 -0.000299143 0.000004722 0.017987163 3 1 0.000044031 -0.000009513 0.000491150 4 1 -0.000022284 -0.000000266 0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.018488012 RMS 0.007448461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012165648 RMS 0.005632514 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.62D-05 DEPred=-5.80D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.7104D-01 1.2276D-01 Trust test= 1.14D+00 RLast= 4.09D-02 DXMaxT set to 1.23D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08070 R2 -0.01000 0.17968 R3 0.02994 0.13818 0.22333 R4 0.00225 -0.00223 -0.00507 0.55464 A1 0.02459 0.01152 0.00812 0.01680 0.09830 A2 0.00119 0.00715 -0.00168 -0.00875 -0.01807 A3 -0.00161 -0.00055 -0.00013 0.00079 -0.00147 A2 A3 A2 0.05387 A3 0.00019 0.02411 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02408 0.04432 0.06621 0.10428 0.55544 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41888290D-07 EMin= 2.40807180D-02 Quartic linear search produced a step of 0.12447. Iteration 1 RMS(Cart)= 0.00160856 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39928 0.01217 0.00000 0.00000 0.00000 4.39928 R2 2.35699 0.00632 0.00351 0.00020 0.00371 2.36070 R3 2.04339 0.00583 -0.00347 -0.00015 -0.00363 2.03977 R4 1.81645 0.00002 0.00001 -0.00001 0.00001 1.81645 A1 1.81482 0.00001 -0.00105 0.00077 -0.00028 1.81454 A2 3.09679 0.00025 -0.00069 -0.00098 -0.00167 3.09512 A3 3.14132 0.00001 -0.00004 0.00037 0.00033 3.14166 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-1.038299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.026421 0.000037 -0.097457 2 8 0 -0.011057 -0.000042 2.230241 3 1 0 0.033220 -0.000030 1.151752 4 1 0 -0.952600 0.000035 2.423762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.328000 0.000000 3 H 1.249227 1.079398 0.000000 4 H 2.704631 0.961225 1.609301 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 610.5177491 10.2625633 10.0929055 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5946788348 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5934778890 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.001184 0.000055 -0.000466 Rot= 1.000000 0.000002 -0.000165 -0.000019 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.393599643 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000293059 -0.000000399 -0.018519980 2 8 -0.000303381 -0.000001896 0.018518628 3 1 0.000010648 0.000002232 0.000002156 4 1 -0.000000326 0.000000063 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.018519980 RMS 0.007561455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012350518 RMS 0.005716466 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 5 out of 251 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= -9.62D-07 DEPred=-1.04D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-03 DXNew= 2.0646D-01 1.6407D-02 Trust test= 9.27D-01 RLast= 5.47D-03 DXMaxT set to 1.23D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08496 R2 -0.01152 0.17907 R3 0.03619 0.13679 0.23187 R4 0.00206 -0.00235 -0.00520 0.55462 A1 0.02505 0.01107 0.00900 0.01672 0.09825 A2 0.00195 0.00710 -0.00072 -0.00874 -0.01791 A3 -0.00187 -0.00042 -0.00054 0.00081 -0.00149 A2 A3 A2 0.05395 A3 0.00014 0.02413 ITU= 1 1 0 Eigenvalues --- 0.02409 0.04546 0.07052 0.10419 0.55541 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30930121D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02216 -0.02216 Iteration 1 RMS(Cart)= 0.00014183 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39928 0.01235 0.00000 0.00000 0.00000 4.39928 R2 2.36070 0.00617 0.00008 -0.00004 0.00004 2.36074 R3 2.03977 0.00617 -0.00008 0.00006 -0.00002 2.03974 R4 1.81645 0.00000 0.00000 -0.00000 -0.00000 1.81645 A1 1.81454 -0.00000 -0.00001 -0.00006 -0.00006 1.81448 A2 3.09512 0.00030 -0.00004 -0.00022 -0.00026 3.09486 A3 3.14166 -0.00000 0.00001 -0.00007 -0.00006 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.461297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.328 -DE/DX = 0.0124 ! ! R2 R(1,3) 1.2492 -DE/DX = 0.0062 ! ! R3 R(2,3) 1.0794 -DE/DX = 0.0062 ! ! R4 R(2,4) 0.9612 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9655 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 177.3372 -DE/DX = 0.0003 ! ! A3 L(1,3,2,4,-2) 180.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01252957 RMS(Int)= 0.01319272 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.01319272 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.01319272 Iteration 1 RMS(Cart)= 0.00417522 RMS(Int)= 0.00439500 Iteration 2 RMS(Cart)= 0.00139117 RMS(Int)= 0.00485874 Iteration 3 RMS(Cart)= 0.00046351 RMS(Int)= 0.00519069 Iteration 4 RMS(Cart)= 0.00015443 RMS(Int)= 0.00531660 Iteration 5 RMS(Cart)= 0.00005145 RMS(Int)= 0.00536008 Iteration 6 RMS(Cart)= 0.00001714 RMS(Int)= 0.00537473 Iteration 7 RMS(Cart)= 0.00000571 RMS(Int)= 0.00537963 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00538126 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.030676 0.000031 -0.116968 2 8 0 -0.013233 -0.000051 2.242623 3 1 0 0.033675 -0.000015 1.148260 4 1 0 -0.955134 0.000035 2.434382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.359999 0.000000 3 H 1.265232 1.095367 0.000000 4 H 2.735180 0.961224 1.622299 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 610.6311233 9.9877467 9.8270118 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2450605665 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2438542335 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005762 -0.000011 -0.006755 Rot= 1.000000 -0.000000 0.000952 0.000004 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.394444113 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000233398 0.000000415 -0.011747045 2 8 0.000421107 -0.000000303 0.007685040 3 1 -0.000508752 -0.000000135 0.004369141 4 1 -0.000145754 0.000000024 -0.000307136 ------------------------------------------------------------------- Cartesian Forces: Max 0.011747045 RMS 0.004249985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006374312 RMS 0.003183436 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08496 R2 -0.01152 0.17907 R3 0.03619 0.13679 0.23187 R4 0.00206 -0.00235 -0.00520 0.55462 A1 0.02505 0.01107 0.00900 0.01672 0.09825 A2 0.00195 0.00710 -0.00072 -0.00874 -0.01791 A3 -0.00187 -0.00042 -0.00054 0.00081 -0.00149 A2 A3 A2 0.05395 A3 0.00014 0.02413 ITU= 0 Eigenvalues --- 0.02409 0.04547 0.07052 0.10418 0.55541 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45770589D-04 EMin= 2.40928715D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01350140 RMS(Int)= 0.00003666 Iteration 2 RMS(Cart)= 0.00004045 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45975 0.00637 0.00000 0.00000 0.00000 4.45975 R2 2.39094 0.00537 0.00000 0.03248 0.03248 2.42343 R3 2.06994 0.00099 0.00000 -0.03221 -0.03220 2.03775 R4 1.81645 0.00008 0.00000 0.00013 0.00013 1.81658 A1 1.81448 -0.00060 0.00000 -0.00782 -0.00782 1.80666 A2 3.09639 0.00030 0.00000 -0.00541 -0.00541 3.09098 A3 3.14159 0.00000 0.00000 -0.00061 -0.00061 3.14098 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.027745 0.001800 NO RMS Displacement 0.013523 0.001200 NO Predicted change in Energy=-7.311174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.025720 -0.000035 -0.119442 2 8 0 -0.010873 -0.000132 2.240274 3 1 0 0.035483 0.000128 1.162942 4 1 0 -0.954346 0.000039 2.424523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.360000 0.000000 3 H 1.282422 1.078328 0.000000 4 H 2.726222 0.961295 1.603541 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 606.9499673 9.9927631 9.8309081 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2648848801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2636657583 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007571 -0.000102 -0.003790 Rot= 0.999999 -0.000003 -0.001294 0.000035 Ang= -0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.394525528 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000149065 0.000010579 -0.012247621 2 8 -0.000243239 0.000012438 0.011835842 3 1 0.000099762 -0.000022290 0.000380613 4 1 -0.000005588 -0.000000728 0.000031165 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247621 RMS 0.004918751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008041058 RMS 0.003723298 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 251 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= -8.14D-05 DEPred=-7.31D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.0646D-01 1.4016D-01 Trust test= 1.11D+00 RLast= 4.67D-02 DXMaxT set to 1.40D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08483 R2 -0.01063 0.17786 R3 0.03458 0.13933 0.22669 R4 0.00217 -0.00246 -0.00496 0.55461 A1 0.02602 0.01067 0.01019 0.01672 0.09898 A2 0.00106 0.00768 -0.00215 -0.00871 -0.01832 A3 -0.00166 -0.00056 -0.00019 0.00080 -0.00141 A2 A3 A2 0.05409 A3 0.00012 0.02413 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02410 0.04425 0.06587 0.10529 0.55540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79204444D-07 EMin= 2.40979894D-02 Quartic linear search produced a step of 0.08177. Iteration 1 RMS(Cart)= 0.00140918 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45975 0.00804 0.00000 0.00000 0.00000 4.45975 R2 2.42343 0.00421 0.00266 0.00028 0.00293 2.42636 R3 2.03775 0.00383 -0.00263 -0.00018 -0.00281 2.03493 R4 1.81658 0.00001 0.00001 -0.00004 -0.00003 1.81655 A1 1.80666 0.00005 -0.00064 0.00083 0.00019 1.80685 A2 3.09098 0.00014 -0.00044 -0.00166 -0.00210 3.08887 A3 3.14098 0.00002 -0.00005 0.00077 0.00072 3.14170 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-7.184381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.024960 0.000041 -0.119676 2 8 0 -0.010869 -0.000035 2.240052 3 1 0 0.036340 -0.000041 1.164247 4 1 0 -0.954446 0.000034 2.423674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.360000 0.000000 3 H 1.283974 1.076840 0.000000 4 H 2.725411 0.961278 1.602440 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 606.5767841 9.9932068 9.8312395 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2666456626 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2654253753 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.001177 0.000119 -0.000363 Rot= 1.000000 0.000004 -0.000141 -0.000042 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.394526183 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000184176 -0.000001342 -0.012287135 2 8 -0.000186635 -0.000002617 0.012289156 3 1 0.000003055 0.000003835 0.000000638 4 1 -0.000000596 0.000000125 -0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289156 RMS 0.005017186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008194804 RMS 0.003792825 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 6 out of 251 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= -6.55D-07 DEPred=-7.18D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.64D-03 DXMaxT set to 1.40D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08929 R2 -0.01164 0.17659 R3 0.04158 0.13815 0.23756 R4 0.00205 -0.00257 -0.00510 0.55460 A1 0.02554 0.01016 0.00960 0.01667 0.09870 A2 0.00280 0.00780 0.00044 -0.00870 -0.01822 A3 -0.00222 -0.00040 -0.00107 0.00082 -0.00136 A2 A3 A2 0.05452 A3 -0.00010 0.02420 ITU= 0 1 0 Eigenvalues --- 0.02415 0.04595 0.07050 0.10496 0.55538 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01627798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01303 -0.01303 Iteration 1 RMS(Cart)= 0.00009828 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45975 0.00819 0.00000 0.00000 0.00000 4.45975 R2 2.42636 0.00409 0.00004 -0.00002 0.00002 2.42638 R3 2.03493 0.00409 -0.00004 0.00003 -0.00001 2.03492 R4 1.81655 0.00000 -0.00000 0.00000 0.00000 1.81655 A1 1.80685 -0.00000 0.00000 -0.00008 -0.00008 1.80677 A2 3.08887 0.00023 -0.00003 -0.00011 -0.00014 3.08874 A3 3.14170 -0.00000 0.00001 -0.00012 -0.00011 3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.703381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.36 -DE/DX = 0.0082 ! ! R2 R(1,3) 1.284 -DE/DX = 0.0041 ! ! R3 R(2,3) 1.0768 -DE/DX = 0.0041 ! ! R4 R(2,4) 0.9613 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5249 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 176.9795 -DE/DX = 0.0002 ! ! A3 L(1,3,2,4,-2) 180.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01255868 RMS(Int)= 0.01319164 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.01319164 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.01319164 Iteration 1 RMS(Cart)= 0.00418418 RMS(Int)= 0.00439402 Iteration 2 RMS(Cart)= 0.00139391 RMS(Int)= 0.00485763 Iteration 3 RMS(Cart)= 0.00046434 RMS(Int)= 0.00518941 Iteration 4 RMS(Cart)= 0.00015468 RMS(Int)= 0.00531524 Iteration 5 RMS(Cart)= 0.00005153 RMS(Int)= 0.00535869 Iteration 6 RMS(Cart)= 0.00001716 RMS(Int)= 0.00537333 Iteration 7 RMS(Cart)= 0.00000572 RMS(Int)= 0.00537822 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00537985 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00538040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.029296 0.000029 -0.139230 2 8 0 -0.013032 -0.000050 2.252394 3 1 0 0.036638 -0.000014 1.160712 4 1 0 -0.956918 0.000035 2.434421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.391999 0.000000 3 H 1.299963 1.092812 0.000000 4 H 2.756139 0.961278 1.615391 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 606.7579151 9.7289607 9.5754251 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9254551600 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9242293475 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.17D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005845 -0.000019 -0.006813 Rot= 1.000000 -0.000001 0.000960 0.000007 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395011284 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000127833 0.000000352 -0.006280659 2 8 0.000554368 0.000000078 0.001819726 3 1 -0.000534826 -0.000000444 0.004758635 4 1 -0.000147375 0.000000014 -0.000297703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280659 RMS 0.002347388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681424 RMS 0.001769565 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08929 R2 -0.01164 0.17659 R3 0.04158 0.13815 0.23756 R4 0.00205 -0.00257 -0.00510 0.55460 A1 0.02554 0.01016 0.00960 0.01667 0.09870 A2 0.00280 0.00780 0.00044 -0.00870 -0.01822 A3 -0.00222 -0.00040 -0.00107 0.00082 -0.00136 A2 A3 A2 0.05452 A3 -0.00010 0.02420 ITU= 0 Eigenvalues --- 0.02415 0.04596 0.07049 0.10496 0.55538 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70130029D-04 EMin= 2.41548446D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01397964 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52022 0.00260 0.00000 0.00000 0.00000 4.52022 R2 2.45657 0.00368 0.00000 0.03507 0.03508 2.49166 R3 2.06511 -0.00110 0.00000 -0.03479 -0.03479 2.03033 R4 1.81655 0.00009 0.00000 0.00014 0.00014 1.81669 A1 1.80677 -0.00058 0.00000 -0.00707 -0.00707 1.79970 A2 3.09048 0.00025 0.00000 -0.00497 -0.00497 3.08551 A3 3.14158 0.00000 0.00000 -0.00135 -0.00135 3.14023 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.029363 0.001800 NO RMS Displacement 0.013998 0.001200 NO Predicted change in Energy=-8.531386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.024521 -0.000118 -0.142205 2 8 0 -0.010774 -0.000239 2.249534 3 1 0 0.038265 0.000311 1.176250 4 1 0 -0.956029 0.000046 2.424718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.392000 0.000000 3 H 1.318527 1.074404 0.000000 4 H 2.747830 0.961351 1.596024 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 603.5042741 9.7330855 9.5786055 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9491095033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9478719652 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007241 -0.000229 -0.004539 Rot= 0.999999 -0.000008 -0.001238 0.000080 Ang= -0.14 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.395104193 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000045734 0.000022965 -0.006955640 2 8 -0.000204605 0.000029771 0.006625590 3 1 0.000161210 -0.000050856 0.000276433 4 1 -0.000002339 -0.000001881 0.000053617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955640 RMS 0.002775377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546308 RMS 0.002106333 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 251 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= -9.29D-05 DEPred=-8.53D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 2.3571D-01 1.5052D-01 Trust test= 1.09D+00 RLast= 5.02D-02 DXMaxT set to 1.51D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08821 R2 -0.01163 0.17701 R3 0.03872 0.13885 0.23098 R4 0.00219 -0.00263 -0.00482 0.55459 A1 0.02674 0.00918 0.01129 0.01665 0.09956 A2 0.00125 0.00885 -0.00207 -0.00865 -0.01885 A3 -0.00177 -0.00070 -0.00032 0.00080 -0.00120 A2 A3 A2 0.05481 A3 -0.00015 0.02420 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02418 0.04461 0.06768 0.10663 0.55537 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.41052261D-07 EMin= 2.41755502D-02 Quartic linear search produced a step of 0.05207. Iteration 1 RMS(Cart)= 0.00141154 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52022 0.00455 0.00000 0.00000 -0.00000 4.52022 R2 2.49166 0.00241 0.00183 0.00039 0.00222 2.49387 R3 2.03033 0.00214 -0.00181 -0.00024 -0.00205 2.02828 R4 1.81669 0.00001 0.00001 -0.00005 -0.00005 1.81665 A1 1.79970 0.00010 -0.00037 0.00090 0.00053 1.80024 A2 3.08551 0.00001 -0.00026 -0.00243 -0.00269 3.08282 A3 3.14023 0.00004 -0.00007 0.00162 0.00155 3.14178 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002147 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-5.646228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.023678 0.000048 -0.142339 2 8 0 -0.010874 -0.000020 2.249411 3 1 0 0.039401 -0.000060 1.177268 4 1 0 -0.956222 0.000032 2.423958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.392000 0.000000 3 H 1.319701 1.073321 0.000000 4 H 2.747014 0.961327 1.595463 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 603.1186955 9.7335240 9.5789329 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9506150850 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9493768490 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.001295 0.000259 -0.000214 Rot= 1.000000 0.000010 -0.000137 -0.000093 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395104709 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000100619 -0.000002842 -0.006993573 2 8 -0.000096125 -0.000004229 0.006998640 3 1 -0.000002662 0.000006820 -0.000001091 4 1 -0.000001832 0.000000250 -0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006998640 RMS 0.002856433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004665168 RMS 0.002159093 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 7 out of 251 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= -5.16D-07 DEPred=-5.65D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 4.36D-03 DXMaxT set to 1.51D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09182 R2 -0.01175 0.17506 R3 0.04482 0.13839 0.24129 R4 0.00218 -0.00289 -0.00487 0.55456 A1 0.02521 0.00822 0.00856 0.01652 0.09952 A2 0.00372 0.00999 0.00225 -0.00849 -0.01908 A3 -0.00281 -0.00076 -0.00210 0.00079 -0.00086 A2 A3 A2 0.05552 A3 -0.00075 0.02448 ITU= 0 1 0 Eigenvalues --- 0.02441 0.04617 0.07136 0.10644 0.55532 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.36553184D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98871 0.01129 Iteration 1 RMS(Cart)= 0.00007869 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52022 0.00467 0.00000 0.00000 0.00000 4.52023 R2 2.49387 0.00233 -0.00003 0.00003 0.00000 2.49387 R3 2.02828 0.00233 0.00002 -0.00002 0.00000 2.02829 R4 1.81665 0.00000 0.00000 0.00000 0.00000 1.81665 A1 1.80024 -0.00001 -0.00001 -0.00008 -0.00009 1.80015 A2 3.08282 0.00015 0.00003 -0.00009 -0.00006 3.08277 A3 3.14178 -0.00000 -0.00002 -0.00018 -0.00020 3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-8.057638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.392 -DE/DX = 0.0047 ! ! R2 R(1,3) 1.3197 -DE/DX = 0.0023 ! ! R3 R(2,3) 1.0733 -DE/DX = 0.0023 ! ! R4 R(2,4) 0.9613 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1459 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 176.6326 -DE/DX = 0.0002 ! ! A3 L(1,3,2,4,-2) 180.0105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01258949 RMS(Int)= 0.01319044 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.01319044 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.01319044 Iteration 1 RMS(Cart)= 0.00419355 RMS(Int)= 0.00439287 Iteration 2 RMS(Cart)= 0.00139676 RMS(Int)= 0.00485632 Iteration 3 RMS(Cart)= 0.00046520 RMS(Int)= 0.00518792 Iteration 4 RMS(Cart)= 0.00015494 RMS(Int)= 0.00531366 Iteration 5 RMS(Cart)= 0.00005160 RMS(Int)= 0.00535706 Iteration 6 RMS(Cart)= 0.00001719 RMS(Int)= 0.00537168 Iteration 7 RMS(Cart)= 0.00000572 RMS(Int)= 0.00537657 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00537820 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00537874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.028088 0.000026 -0.161936 2 8 0 -0.013022 -0.000048 2.261715 3 1 0 0.039554 -0.000011 1.173691 4 1 0 -0.958636 0.000034 2.434827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.423999 0.000000 3 H 1.335676 1.089294 0.000000 4 H 2.777913 0.961329 1.608368 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 603.3575116 9.4793526 9.3327261 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6173850317 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6161452166 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005908 -0.000034 -0.006871 Rot= 1.000000 -0.000001 0.000964 0.000012 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395284837 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000045429 0.000000347 -0.001697285 2 8 0.000666131 0.000000463 -0.003199866 3 1 -0.000562705 -0.000000810 0.005186448 4 1 -0.000148855 -0.000000000 -0.000289297 ------------------------------------------------------------------- Cartesian Forces: Max 0.005186448 RMS 0.001845884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910090 RMS 0.001437738 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09182 R2 -0.01175 0.17506 R3 0.04482 0.13839 0.24129 R4 0.00218 -0.00289 -0.00487 0.55456 A1 0.02521 0.00822 0.00856 0.01652 0.09952 A2 0.00372 0.00999 0.00225 -0.00849 -0.01908 A3 -0.00281 -0.00076 -0.00210 0.00079 -0.00086 A2 A3 A2 0.05552 A3 -0.00075 0.02448 ITU= 0 Eigenvalues --- 0.02441 0.04619 0.07135 0.10643 0.55532 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98305593D-04 EMin= 2.44107473D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01474919 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00003912 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58070 -0.00060 0.00000 0.00000 0.00000 4.58070 R2 2.52406 0.00230 0.00000 0.03774 0.03775 2.56181 R3 2.05847 -0.00291 0.00000 -0.03741 -0.03740 2.02107 R4 1.81665 0.00009 0.00000 0.00016 0.00016 1.81681 A1 1.80014 -0.00057 0.00000 -0.00662 -0.00662 1.79352 A2 3.08472 0.00019 0.00000 -0.00524 -0.00524 3.07949 A3 3.14158 0.00000 0.00000 -0.00239 -0.00239 3.13918 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.031262 0.001800 NO RMS Displacement 0.014768 0.001200 NO Predicted change in Energy=-9.945663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.023192 -0.000234 -0.165296 2 8 0 -0.010807 -0.000394 2.258465 3 1 0 0.041304 0.000573 1.190234 4 1 0 -0.957705 0.000055 2.424894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.424000 0.000000 3 H 1.355651 1.069503 0.000000 4 H 2.769700 0.961413 1.588208 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 600.2579779 9.4829786 9.3354952 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6456407457 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6443932212 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007362 -0.000407 -0.005120 Rot= 0.999999 -0.000015 -0.001244 0.000147 Ang= -0.14 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.395390245 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000027996 0.000039969 -0.002590729 2 8 -0.000196467 0.000054877 0.002371637 3 1 0.000215221 -0.000091051 0.000135278 4 1 0.000009242 -0.000003796 0.000083815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590729 RMS 0.001019010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682109 RMS 0.000784107 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-9.95D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 2.5314D-01 1.6157D-01 Trust test= 1.06D+00 RLast= 5.39D-02 DXMaxT set to 1.62D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09195 R2 -0.01266 0.17609 R3 0.04334 0.13790 0.23602 R4 0.00223 -0.00288 -0.00473 0.55455 A1 0.02711 0.00686 0.01121 0.01646 0.10058 A2 0.00179 0.01121 -0.00077 -0.00842 -0.01979 A3 -0.00202 -0.00124 -0.00083 0.00076 -0.00061 A2 A3 A2 0.05588 A3 -0.00085 0.02451 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02447 0.04500 0.07006 0.10880 0.55531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.24349769D-07 EMin= 2.44682525D-02 Quartic linear search produced a step of 0.02052. Iteration 1 RMS(Cart)= 0.00125756 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58070 0.00168 0.00000 0.00000 -0.00000 4.58070 R2 2.56181 0.00091 0.00077 0.00049 0.00126 2.56307 R3 2.02107 0.00078 -0.00077 -0.00031 -0.00107 2.02000 R4 1.81681 0.00001 0.00000 -0.00007 -0.00007 1.81674 A1 1.79352 0.00015 -0.00014 0.00119 0.00106 1.79458 A2 3.07949 -0.00010 -0.00011 -0.00262 -0.00273 3.07676 A3 3.13918 0.00007 -0.00005 0.00270 0.00265 3.14183 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-4.733884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.022498 0.000049 -0.165388 2 8 0 -0.011043 -0.000004 2.258379 3 1 0 0.042484 -0.000073 1.190784 4 1 0 -0.957955 0.000029 2.424521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.424000 0.000000 3 H 1.356320 1.068936 0.000000 4 H 2.769281 0.961376 1.588390 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 600.0187024 9.4831826 9.3356346 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6463963305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6451485735 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.25D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.001071 0.000445 -0.000147 Rot= 1.000000 0.000019 -0.000088 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395390692 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000035625 -0.000003891 -0.002614131 2 8 -0.000033306 -0.000005498 0.002622360 3 1 -0.000002702 0.000009021 -0.000003400 4 1 0.000000382 0.000000369 -0.000004829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622360 RMS 0.001068995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744906 RMS 0.000807528 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 8 out of 251 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= -4.48D-07 DEPred=-4.73D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.28D-03 DXMaxT set to 1.62D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09419 R2 -0.01287 0.17502 R3 0.04650 0.13773 0.24049 R4 0.00204 -0.00289 -0.00499 0.55457 A1 0.02411 0.00546 0.00713 0.01666 0.10155 A2 0.00459 0.01290 0.00300 -0.00860 -0.02010 A3 -0.00361 -0.00166 -0.00302 0.00087 0.00044 A2 A3 A2 0.05547 A3 -0.00163 0.02525 ITU= 0 1 0 Eigenvalues --- 0.02513 0.04502 0.07196 0.10903 0.55535 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.13546015D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96533 0.03467 Iteration 1 RMS(Cart)= 0.00009313 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58070 0.00174 0.00000 0.00000 0.00000 4.58070 R2 2.56307 0.00087 -0.00004 0.00003 -0.00001 2.56306 R3 2.02000 0.00087 0.00004 -0.00002 0.00002 2.02001 R4 1.81674 -0.00000 0.00000 -0.00000 0.00000 1.81674 A1 1.79458 -0.00001 -0.00004 -0.00006 -0.00010 1.79448 A2 3.07676 0.00006 0.00009 -0.00016 -0.00007 3.07669 A3 3.14183 -0.00001 -0.00009 -0.00017 -0.00026 3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-3.438632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.424 -DE/DX = 0.0017 ! ! R2 R(1,3) 1.3563 -DE/DX = 0.0009 ! ! R3 R(2,3) 1.0689 -DE/DX = 0.0009 ! ! R4 R(2,4) 0.9614 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8219 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 176.2854 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01262282 RMS(Int)= 0.01318904 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.01318903 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.01318903 Iteration 1 RMS(Cart)= 0.00420361 RMS(Int)= 0.00439151 Iteration 2 RMS(Cart)= 0.00139978 RMS(Int)= 0.00485476 Iteration 3 RMS(Cart)= 0.00046611 RMS(Int)= 0.00518616 Iteration 4 RMS(Cart)= 0.00015521 RMS(Int)= 0.00531178 Iteration 5 RMS(Cart)= 0.00005168 RMS(Int)= 0.00535514 Iteration 6 RMS(Cart)= 0.00001721 RMS(Int)= 0.00536974 Iteration 7 RMS(Cart)= 0.00000573 RMS(Int)= 0.00537462 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00537625 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00537679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.026954 0.000021 -0.185020 2 8 0 -0.013180 -0.000042 2.270651 3 1 0 0.042529 -0.000010 1.187173 4 1 0 -0.960319 0.000031 2.435493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.455999 0.000000 3 H 1.372281 1.084910 0.000000 4 H 2.800321 0.961376 1.601252 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 600.3019788 9.2386264 9.0985992 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3207065355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.3194611048 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005927 -0.000044 -0.006920 Rot= 1.000000 -0.000002 0.000963 0.000016 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395319132 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017881 0.000000272 0.002013853 2 8 0.000762856 0.000000621 -0.007396286 3 1 -0.000594801 -0.000000884 0.005664570 4 1 -0.000150174 -0.000000009 -0.000282137 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396286 RMS 0.002767162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466694 RMS 0.002145971 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09419 R2 -0.01287 0.17502 R3 0.04650 0.13773 0.24049 R4 0.00204 -0.00289 -0.00499 0.55457 A1 0.02411 0.00546 0.00713 0.01666 0.10155 A2 0.00459 0.01290 0.00300 -0.00860 -0.02010 A3 -0.00361 -0.00166 -0.00302 0.00087 0.00044 A2 A3 A2 0.05547 A3 -0.00163 0.02525 ITU= 0 Eigenvalues --- 0.02513 0.04503 0.07195 0.10902 0.55535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.35063425D-04 EMin= 2.51292427D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01611435 RMS(Int)= 0.00003825 Iteration 2 RMS(Cart)= 0.00004926 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64117 -0.00324 0.00000 0.00000 -0.00000 4.64117 R2 2.59324 0.00122 0.00000 0.04128 0.04129 2.63453 R3 2.05018 -0.00447 0.00000 -0.04078 -0.04077 2.00941 R4 1.81674 0.00010 0.00000 0.00011 0.00011 1.81685 A1 1.79448 -0.00055 0.00000 -0.00617 -0.00617 1.78831 A2 3.07887 0.00013 0.00000 -0.00702 -0.00702 3.07186 A3 3.14157 0.00000 0.00000 -0.00247 -0.00247 3.13911 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.034086 0.001800 NO RMS Displacement 0.016140 0.001200 NO Predicted change in Energy=-1.179326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.021403 -0.000248 -0.188721 2 8 0 -0.011030 -0.000412 2.267064 3 1 0 0.045056 0.000603 1.205210 4 1 0 -0.959445 0.000056 2.424744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.455999 0.000000 3 H 1.394132 1.063335 0.000000 4 H 2.791462 0.961434 1.579963 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 597.0734756 9.2421587 9.1012794 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3550732009 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.3538231005 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008276 -0.000423 -0.005643 Rot= 0.999999 -0.000018 -0.001338 0.000156 Ang= -0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.395437727 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000058220 0.000040408 0.000882418 2 8 -0.000145519 0.000058089 -0.000790216 3 1 0.000210873 -0.000094101 -0.000197257 4 1 -0.000007134 -0.000004396 0.000105056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882418 RMS 0.000357773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523264 RMS 0.000264179 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 251 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= -1.19D-04 DEPred=-1.18D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.7173D-01 1.7648D-01 Trust test= 1.01D+00 RLast= 5.88D-02 DXMaxT set to 1.76D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09550 R2 -0.01388 0.17575 R3 0.04813 0.13639 0.24233 R4 0.00231 -0.00303 -0.00455 0.55455 A1 0.02621 0.00419 0.01038 0.01666 0.10249 A2 0.00315 0.01375 0.00073 -0.00857 -0.02059 A3 -0.00284 -0.00211 -0.00179 0.00085 0.00065 A2 A3 A2 0.05570 A3 -0.00171 0.02527 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02519 0.04458 0.07376 0.11157 0.55533 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.70254115D-07 EMin= 2.51919084D-02 Quartic linear search produced a step of -0.03185. Iteration 1 RMS(Cart)= 0.00094734 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64117 -0.00052 0.00000 0.00000 0.00000 4.64117 R2 2.63453 -0.00036 -0.00132 0.00036 -0.00095 2.63357 R3 2.00941 -0.00015 0.00130 -0.00023 0.00107 2.01048 R4 1.81685 0.00002 -0.00000 -0.00002 -0.00002 1.81682 A1 1.78831 0.00019 0.00020 0.00122 0.00142 1.78973 A2 3.07186 -0.00015 0.00022 -0.00172 -0.00150 3.07036 A3 3.13911 0.00007 0.00008 0.00249 0.00257 3.14168 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-4.339187D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.456 -DE/DX = -0.0005 ! ! R2 R(1,3) 1.3941 -DE/DX = -0.0004 ! ! R3 R(2,3) 1.0633 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9614 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4628 -DE/DX = 0.0002 ! ! A2 L(1,3,2,4,-1) 176.0044 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.8576 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265930 RMS(Int)= 0.01318740 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.01318740 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.01318740 Iteration 1 RMS(Cart)= 0.00421453 RMS(Int)= 0.00438992 Iteration 2 RMS(Cart)= 0.00140305 RMS(Int)= 0.00485296 Iteration 3 RMS(Cart)= 0.00046708 RMS(Int)= 0.00518410 Iteration 4 RMS(Cart)= 0.00015549 RMS(Int)= 0.00530960 Iteration 5 RMS(Cart)= 0.00005176 RMS(Int)= 0.00535290 Iteration 6 RMS(Cart)= 0.00001723 RMS(Int)= 0.00536748 Iteration 7 RMS(Cart)= 0.00000574 RMS(Int)= 0.00537235 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00537397 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00537452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.025846 0.000026 -0.208410 2 8 0 -0.013497 -0.000019 2.279278 3 1 0 0.045630 -0.000034 1.201040 4 1 0 -0.961995 0.000027 2.436389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.487999 0.000000 3 H 1.409589 1.079858 0.000000 4 H 2.823259 0.961422 1.594175 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 597.5068607 9.0064498 8.8727081 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0350177386 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0337723942 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.005818 0.000434 -0.006997 Rot= 0.999999 0.000021 0.001002 -0.000166 Ang= 0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.395163856 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000064915 -0.000001449 0.004956569 2 8 0.000849089 -0.000001942 -0.010819990 3 1 -0.000635560 0.000003249 0.006142897 4 1 -0.000148615 0.000000142 -0.000279476 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819990 RMS 0.003879479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005767508 RMS 0.002986675 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09550 R2 -0.01388 0.17575 R3 0.04813 0.13639 0.24233 R4 0.00231 -0.00303 -0.00455 0.55455 A1 0.02621 0.00419 0.01038 0.01666 0.10249 A2 0.00315 0.01375 0.00073 -0.00857 -0.02059 A3 -0.00284 -0.00211 -0.00179 0.00085 0.00065 A2 A3 A2 0.05570 A3 -0.00171 0.02527 ITU= 0 Eigenvalues --- 0.02519 0.04458 0.07376 0.11157 0.55533 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.65513014D-04 EMin= 2.51871842D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667029 RMS(Int)= 0.00003734 Iteration 2 RMS(Cart)= 0.00005622 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70164 -0.00536 0.00000 0.00000 -0.00000 4.70164 R2 2.66374 0.00040 0.00000 0.04338 0.04340 2.70714 R3 2.04064 -0.00577 0.00000 -0.04270 -0.04268 1.99795 R4 1.81682 0.00010 0.00000 0.00007 0.00007 1.81689 A1 1.78973 -0.00055 0.00000 -0.00452 -0.00452 1.78521 A2 3.07277 0.00007 0.00000 -0.00874 -0.00873 3.06404 A3 3.14167 -0.00000 0.00000 0.00002 0.00002 3.14170 Item Value Threshold Converged? Maximum Force 0.003096 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.035407 0.001800 NO RMS Displacement 0.016700 0.001200 NO Predicted change in Energy=-1.332151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.020000 0.000030 -0.212487 2 8 0 -0.011665 -0.000016 2.275310 3 1 0 0.048938 -0.000041 1.219776 4 1 0 -0.961289 0.000027 2.425698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.487999 0.000000 3 H 1.432556 1.057272 0.000000 4 H 2.814773 0.961459 1.573151 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 594.4215105 9.0093726 8.8748604 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0739523447 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0727041775 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008671 0.000005 -0.006209 Rot= 0.999999 0.000000 -0.001331 -0.000002 Ang= 0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.395293524 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000065182 -0.000001751 0.003669625 2 8 -0.000036939 -0.000002435 -0.003257028 3 1 0.000104635 0.000003985 -0.000452154 4 1 -0.000002514 0.000000201 0.000039557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669625 RMS 0.001422937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298240 RMS 0.001071073 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 251 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= -1.30D-04 DEPred=-1.33D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 2.9681D-01 1.8499D-01 Trust test= 9.73D-01 RLast= 6.17D-02 DXMaxT set to 1.85D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09867 R2 -0.01524 0.17625 R3 0.05283 0.13443 0.24926 R4 0.00238 -0.00309 -0.00441 0.55454 A1 0.02706 0.00379 0.01166 0.01667 0.10270 A2 0.00239 0.01416 -0.00045 -0.00856 -0.02076 A3 -0.00287 -0.00209 -0.00185 0.00085 0.00064 A2 A3 A2 0.05579 A3 -0.00170 0.02527 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02519 0.04455 0.07842 0.11310 0.55532 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.29285377D-08 EMin= 2.51884408D-02 Quartic linear search produced a step of -0.05976. Iteration 1 RMS(Cart)= 0.00086715 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70164 -0.00230 0.00000 0.00000 0.00000 4.70164 R2 2.70714 -0.00137 -0.00259 0.00010 -0.00249 2.70465 R3 1.99795 -0.00091 0.00255 -0.00002 0.00253 2.00048 R4 1.81689 0.00001 -0.00000 0.00001 0.00000 1.81690 A1 1.78521 0.00007 0.00027 0.00011 0.00038 1.78559 A2 3.06404 -0.00017 0.00052 -0.00093 -0.00041 3.06363 A3 3.14170 -0.00000 -0.00000 -0.00018 -0.00018 3.14152 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001914 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-6.608383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.020070 0.000011 -0.212179 2 8 0 -0.011817 -0.000044 2.275616 3 1 0 0.049161 0.000004 1.218763 4 1 0 -0.961429 0.000029 2.426096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.488000 0.000000 3 H 1.431238 1.058611 0.000000 4 H 2.814931 0.961461 1.574467 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 594.4365447 9.0093878 8.8748785 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0715598310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0703117721 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.000102 -0.000030 0.000465 Rot= 1.000000 -0.000002 0.000038 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.395294113 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000044087 0.000001047 0.003742307 2 8 0.000054385 0.000001766 -0.003744247 3 1 -0.000009200 -0.000002678 0.000001617 4 1 -0.000001098 -0.000000135 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744247 RMS 0.001528323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497476 RMS 0.001155640 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 10 out of 251 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= -5.90D-07 DEPred=-6.61D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 3.60D-03 DXMaxT set to 1.85D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10071 R2 -0.01854 0.17947 R3 0.05650 0.12877 0.25583 R4 0.00214 -0.00305 -0.00481 0.55451 A1 0.02713 0.00297 0.01189 0.01655 0.10248 A2 0.00202 0.01518 -0.00118 -0.00845 -0.02064 A3 -0.00317 -0.00187 -0.00235 0.00085 0.00055 A2 A3 A2 0.05580 A3 -0.00160 0.02529 ITU= 0 1 0 Eigenvalues --- 0.02520 0.04482 0.08669 0.11490 0.55528 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.09393433D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99777 0.00223 Iteration 1 RMS(Cart)= 0.00012354 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70164 -0.00250 -0.00000 0.00000 -0.00000 4.70164 R2 2.70465 -0.00124 0.00001 -0.00003 -0.00002 2.70463 R3 2.00048 -0.00125 -0.00001 0.00001 0.00000 2.00049 R4 1.81690 0.00000 -0.00000 0.00000 0.00000 1.81690 A1 1.78559 0.00000 -0.00000 0.00005 0.00004 1.78563 A2 3.06363 -0.00010 0.00000 0.00021 0.00021 3.06385 A3 3.14152 0.00000 0.00000 0.00009 0.00009 3.14161 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.540409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.488 -DE/DX = -0.0025 ! ! R2 R(1,3) 1.4312 -DE/DX = -0.0012 ! ! R3 R(2,3) 1.0586 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9615 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3067 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 175.5331 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01269841 RMS(Int)= 0.01318530 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.01318529 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01318529 Iteration 1 RMS(Cart)= 0.00422622 RMS(Int)= 0.00438808 Iteration 2 RMS(Cart)= 0.00140650 RMS(Int)= 0.00485086 Iteration 3 RMS(Cart)= 0.00046809 RMS(Int)= 0.00518172 Iteration 4 RMS(Cart)= 0.00015578 RMS(Int)= 0.00530706 Iteration 5 RMS(Cart)= 0.00005184 RMS(Int)= 0.00535030 Iteration 6 RMS(Cart)= 0.00001725 RMS(Int)= 0.00536485 Iteration 7 RMS(Cart)= 0.00000574 RMS(Int)= 0.00536972 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00537134 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00537187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.024765 0.000021 -0.231957 2 8 0 -0.013943 -0.000030 2.287745 3 1 0 0.048837 -0.000019 1.215023 4 1 0 -0.963674 0.000028 2.437486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.519999 0.000000 3 H 1.447180 1.074558 0.000000 4 H 2.846565 0.961463 1.587322 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 594.9023828 8.7825491 8.6547785 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7595630224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.7583208356 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006168 0.000015 -0.007127 Rot= 1.000000 0.000001 0.000986 -0.000006 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.394857201 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000100724 -0.000000459 0.007279693 2 8 0.000925421 -0.000000283 -0.013615186 3 1 -0.000673976 0.000000694 0.006606626 4 1 -0.000150721 0.000000048 -0.000271133 ------------------------------------------------------------------- Cartesian Forces: Max 0.013615186 RMS 0.004859970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007062530 RMS 0.003725724 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10071 R2 -0.01854 0.17947 R3 0.05650 0.12877 0.25583 R4 0.00214 -0.00305 -0.00481 0.55451 A1 0.02713 0.00297 0.01189 0.01655 0.10248 A2 0.00202 0.01518 -0.00118 -0.00845 -0.02064 A3 -0.00317 -0.00187 -0.00235 0.00085 0.00055 A2 A3 A2 0.05580 A3 -0.00160 0.02529 ITU= 0 Eigenvalues --- 0.02520 0.04483 0.08668 0.11486 0.55528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51439119D-04 EMin= 2.51987792D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01504479 RMS(Int)= 0.00003462 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76211 -0.00706 0.00000 0.00000 0.00000 4.76211 R2 2.73477 -0.00022 0.00000 0.03842 0.03845 2.77322 R3 2.03062 -0.00685 0.00000 -0.03765 -0.03762 1.99300 R4 1.81690 0.00011 0.00000 0.00005 0.00005 1.81695 A1 1.78563 -0.00053 0.00000 -0.00373 -0.00373 1.78190 A2 3.06650 0.00001 0.00000 -0.00907 -0.00907 3.05743 A3 3.14161 -0.00000 0.00000 -0.00117 -0.00117 3.14044 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.031543 0.001800 NO RMS Displacement 0.015072 0.001200 NO Predicted change in Energy=-1.260017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019201 -0.000105 -0.235434 2 8 0 -0.012437 -0.000217 2.284367 3 1 0 0.052412 0.000279 1.231715 4 1 0 -0.963192 0.000043 2.427649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.520000 0.000000 3 H 1.467525 1.054648 0.000000 4 H 2.838504 0.961491 1.568983 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 592.0241600 8.7851724 8.6567137 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7968350221 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.7955911245 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008170 -0.000201 -0.005306 Rot= 0.999999 -0.000011 -0.001212 0.000078 Ang= -0.14 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.394996081 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000072724 0.000017626 0.006083210 2 8 0.000127088 0.000028092 -0.006556173 3 1 -0.000026943 -0.000043375 0.000457600 4 1 -0.000027421 -0.000002342 0.000015364 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556173 RMS 0.002585607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004211700 RMS 0.001952655 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 251 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= -1.39D-04 DEPred=-1.26D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 3.1111D-01 1.6408D-01 Trust test= 1.10D+00 RLast= 5.47D-02 DXMaxT set to 1.85D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10059 R2 -0.01616 0.17661 R3 0.05609 0.13268 0.25485 R4 0.00245 -0.00331 -0.00430 0.55449 A1 0.02760 0.00311 0.01258 0.01659 0.10265 A2 0.00215 0.01495 -0.00096 -0.00848 -0.02065 A3 -0.00278 -0.00209 -0.00173 0.00084 0.00062 A2 A3 A2 0.05578 A3 -0.00162 0.02529 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02522 0.04453 0.08183 0.11448 0.55526 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02645008D-07 EMin= 2.52189619D-02 Quartic linear search produced a step of 0.06461. Iteration 1 RMS(Cart)= 0.00083250 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76211 -0.00421 0.00000 0.00000 0.00000 4.76211 R2 2.77322 -0.00187 0.00248 0.00001 0.00249 2.77571 R3 1.99300 -0.00233 -0.00243 -0.00007 -0.00250 1.99050 R4 1.81695 0.00003 0.00000 0.00003 0.00003 1.81699 A1 1.78190 0.00002 -0.00024 0.00068 0.00044 1.78234 A2 3.05743 -0.00017 -0.00059 0.00060 0.00001 3.05745 A3 3.14044 0.00003 -0.00008 0.00144 0.00136 3.14180 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-6.568819D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.52 -DE/DX = -0.0042 ! ! R2 R(1,3) 1.4675 -DE/DX = -0.0019 ! ! R3 R(2,3) 1.0546 -DE/DX = -0.0023 ! ! R4 R(2,4) 0.9615 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0954 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 175.1779 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01273937 RMS(Int)= 0.01318324 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.01318324 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01318324 Iteration 1 RMS(Cart)= 0.00423822 RMS(Int)= 0.00438598 Iteration 2 RMS(Cart)= 0.00141002 RMS(Int)= 0.00484846 Iteration 3 RMS(Cart)= 0.00046911 RMS(Int)= 0.00517900 Iteration 4 RMS(Cart)= 0.00015607 RMS(Int)= 0.00530418 Iteration 5 RMS(Cart)= 0.00005193 RMS(Int)= 0.00534735 Iteration 6 RMS(Cart)= 0.00001728 RMS(Int)= 0.00536187 Iteration 7 RMS(Cart)= 0.00000575 RMS(Int)= 0.00536672 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00536834 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00536888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.023863 0.000038 -0.255656 2 8 0 -0.014540 0.000005 2.296055 3 1 0 0.052019 -0.000067 1.228866 4 1 0 -0.965359 0.000024 2.439033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.551999 0.000000 3 H 1.484788 1.069263 0.000000 4 H 2.870524 0.961508 1.581000 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 592.5516749 8.5664290 8.4443503 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4932936025 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.4920563094 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006044 0.000231 -0.007789 Rot= 1.000000 0.000013 0.000964 -0.000093 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.394429460 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000131885 -0.000003383 0.009113356 2 8 0.000993190 -0.000005353 -0.015878659 3 1 -0.000713773 0.000008336 0.007037230 4 1 -0.000147532 0.000000400 -0.000271927 ------------------------------------------------------------------- Cartesian Forces: Max 0.015878659 RMS 0.005673893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008430396 RMS 0.004340984 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10059 R2 -0.01616 0.17661 R3 0.05609 0.13268 0.25485 R4 0.00245 -0.00331 -0.00430 0.55449 A1 0.02760 0.00311 0.01258 0.01659 0.10265 A2 0.00215 0.01495 -0.00096 -0.00848 -0.02065 A3 -0.00278 -0.00209 -0.00173 0.00084 0.00062 A2 A3 A2 0.05578 A3 -0.00162 0.02529 ITU= 0 Eigenvalues --- 0.02522 0.04454 0.08182 0.11445 0.55526 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04992033D-04 EMin= 2.52157844D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01685407 RMS(Int)= 0.00004143 Iteration 2 RMS(Cart)= 0.00006107 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82258 -0.00843 0.00000 0.00000 0.00000 4.82258 R2 2.80584 -0.00068 0.00000 0.04387 0.04390 2.84974 R3 2.02061 -0.00775 0.00000 -0.04293 -0.04291 1.97771 R4 1.81699 0.00011 0.00000 0.00006 0.00006 1.81705 A1 1.78234 -0.00053 0.00000 -0.00325 -0.00325 1.77909 A2 3.06034 -0.00005 0.00000 -0.01012 -0.01011 3.05023 A3 3.14180 -0.00001 0.00000 -0.00012 -0.00012 3.14168 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.035655 0.001800 NO RMS Displacement 0.016886 0.001200 NO Predicted change in Energy=-1.529515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017807 0.000027 -0.259802 2 8 0 -0.013013 -0.000015 2.292011 3 1 0 0.056029 -0.000038 1.247733 4 1 0 -0.964839 0.000026 2.428354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.552000 0.000000 3 H 1.508020 1.046558 0.000000 4 H 2.862128 0.961541 1.560781 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 589.5845274 8.5687318 8.4459820 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5388246057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5375860111 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008831 -0.000019 -0.006317 Rot= 0.999999 -0.000001 -0.001293 0.000008 Ang= -0.15 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.394575095 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000106142 -0.000001489 0.007728972 2 8 0.000003270 -0.000002052 -0.007102708 3 1 0.000104336 0.000003341 -0.000659134 4 1 -0.000001465 0.000000200 0.000032870 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728972 RMS 0.003036489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004939858 RMS 0.002292509 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 251 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-04 DEPred=-1.53D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 3.1111D-01 1.8689D-01 Trust test= 9.52D-01 RLast= 6.23D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10289 R2 -0.01803 0.17802 R3 0.06047 0.12926 0.26299 R4 0.00253 -0.00334 -0.00420 0.55449 A1 0.02815 0.00270 0.01359 0.01660 0.10277 A2 0.00131 0.01549 -0.00236 -0.00846 -0.02080 A3 -0.00281 -0.00208 -0.00178 0.00084 0.00062 A2 A3 A2 0.05589 A3 -0.00162 0.02529 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02522 0.04454 0.08753 0.11745 0.55525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68447744D-08 EMin= 2.52176561D-02 Quartic linear search produced a step of -0.07519. Iteration 1 RMS(Cart)= 0.00108469 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82258 -0.00494 -0.00000 0.00000 0.00000 4.82258 R2 2.84974 -0.00279 -0.00330 0.00009 -0.00321 2.84653 R3 1.97771 -0.00212 0.00323 -0.00000 0.00322 1.98093 R4 1.81705 0.00001 -0.00000 0.00001 0.00001 1.81706 A1 1.77909 0.00006 0.00024 -0.00006 0.00019 1.77928 A2 3.05023 -0.00033 0.00076 -0.00083 -0.00007 3.05015 A3 3.14168 -0.00000 0.00001 -0.00016 -0.00015 3.14153 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-1.186367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017977 0.000011 -0.259397 2 8 0 -0.013144 -0.000041 2.292414 3 1 0 0.056114 0.000002 1.246440 4 1 0 -0.964963 0.000028 2.428840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.552000 0.000000 3 H 1.506320 1.048264 0.000000 4 H 2.862305 0.961546 1.562264 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 589.6176801 8.5687859 8.4460414 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5353548885 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5341163354 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.000249 -0.000026 0.000611 Rot= 1.000000 -0.000002 0.000052 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.394576159 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000090874 0.000000789 0.007827071 2 8 0.000103524 0.000001679 -0.007829792 3 1 -0.000010311 -0.000002330 0.000001052 4 1 -0.000002339 -0.000000139 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829792 RMS 0.003196193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005224638 RMS 0.002417119 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 12 out of 251 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= -1.06D-06 DEPred=-1.19D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-03 DXNew= 3.1432D-01 1.3676D-02 Trust test= 8.97D-01 RLast= 4.56D-03 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10563 R2 -0.02163 0.18146 R3 0.06499 0.12326 0.27041 R4 0.00216 -0.00315 -0.00483 0.55447 A1 0.02805 0.00236 0.01339 0.01651 0.10261 A2 0.00098 0.01619 -0.00288 -0.00836 -0.02070 A3 -0.00300 -0.00193 -0.00210 0.00084 0.00058 A2 A3 A2 0.05588 A3 -0.00157 0.02529 ITU= 1 1 0 Eigenvalues --- 0.02522 0.04481 0.09467 0.12128 0.55522 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.35019534D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00588 -0.00588 Iteration 1 RMS(Cart)= 0.00017129 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82258 -0.00522 0.00000 0.00000 -0.00000 4.82258 R2 2.84653 -0.00260 -0.00002 -0.00002 -0.00004 2.84649 R3 1.98093 -0.00260 0.00002 -0.00001 0.00001 1.98094 R4 1.81706 0.00000 0.00000 0.00001 0.00001 1.81707 A1 1.77928 0.00000 0.00000 0.00008 0.00008 1.77935 A2 3.05015 -0.00026 -0.00000 0.00028 0.00028 3.05043 A3 3.14153 0.00000 -0.00000 0.00009 0.00008 3.14161 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-7.328445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.552 -DE/DX = -0.0052 ! ! R2 R(1,3) 1.5063 -DE/DX = -0.0026 ! ! R3 R(2,3) 1.0483 -DE/DX = -0.0026 ! ! R4 R(2,4) 0.9615 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9451 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 174.7609 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01278480 RMS(Int)= 0.01318055 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.01318054 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01318054 Iteration 1 RMS(Cart)= 0.00425159 RMS(Int)= 0.00438358 Iteration 2 RMS(Cart)= 0.00141390 RMS(Int)= 0.00484572 Iteration 3 RMS(Cart)= 0.00047022 RMS(Int)= 0.00517589 Iteration 4 RMS(Cart)= 0.00015638 RMS(Int)= 0.00530088 Iteration 5 RMS(Cart)= 0.00005201 RMS(Int)= 0.00534396 Iteration 6 RMS(Cart)= 0.00001730 RMS(Int)= 0.00535845 Iteration 7 RMS(Cart)= 0.00000575 RMS(Int)= 0.00536329 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00536490 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00536543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.022823 0.000020 -0.279283 2 8 0 -0.015240 -0.000027 2.304436 3 1 0 0.055508 -0.000020 1.242600 4 1 0 -0.967108 0.000027 2.440544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.583999 0.000000 3 H 1.522234 1.064190 0.000000 4 H 2.894378 0.961550 1.575060 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 590.1941856 8.3581273 8.2414152 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2357713510 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.2345399774 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006271 0.000014 -0.007281 Rot= 1.000000 0.000001 0.000989 -0.000006 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.393904147 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000146708 -0.000000518 0.010554531 2 8 0.001070887 -0.000000312 -0.017747950 3 1 -0.000773572 0.000000773 0.007456379 4 1 -0.000150607 0.000000057 -0.000262960 ------------------------------------------------------------------- Cartesian Forces: Max 0.017747950 RMS 0.006349829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009532205 RMS 0.004850026 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10563 R2 -0.02163 0.18146 R3 0.06499 0.12326 0.27041 R4 0.00216 -0.00315 -0.00483 0.55447 A1 0.02805 0.00236 0.01339 0.01651 0.10261 A2 0.00098 0.01619 -0.00288 -0.00836 -0.02070 A3 -0.00300 -0.00193 -0.00210 0.00084 0.00058 A2 A3 A2 0.05588 A3 -0.00157 0.02529 ITU= 0 Eigenvalues --- 0.02522 0.04482 0.09467 0.12122 0.55522 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77143880D-04 EMin= 2.52205865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01477326 RMS(Int)= 0.00003484 Iteration 2 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88305 -0.00953 0.00000 0.00000 0.00000 4.88305 R2 2.87661 -0.00102 0.00000 0.03778 0.03781 2.91441 R3 2.01103 -0.00851 0.00000 -0.03683 -0.03681 1.97422 R4 1.81707 0.00011 0.00000 0.00004 0.00004 1.81711 A1 1.77935 -0.00051 0.00000 -0.00294 -0.00294 1.77641 A2 3.05359 -0.00008 0.00000 -0.00940 -0.00939 3.04419 A3 3.14161 -0.00000 0.00000 -0.00071 -0.00071 3.14090 Item Value Threshold Converged? Maximum Force 0.003769 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.030923 0.001800 NO RMS Displacement 0.014799 0.001200 NO Predicted change in Energy=-1.388233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017343 -0.000056 -0.282706 2 8 0 -0.013951 -0.000149 2.301105 3 1 0 0.059310 0.000167 1.258964 4 1 0 -0.966718 0.000038 2.430934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.584000 0.000000 3 H 1.542241 1.044713 0.000000 4 H 2.886558 0.961572 1.557642 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 587.5158981 8.3601921 8.2428979 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2774608693 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.2762285898 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007905 -0.000124 -0.005225 Rot= 0.999999 -0.000008 -0.001139 0.000050 Ang= -0.13 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.394056559 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000115658 0.000009810 0.009352427 2 8 0.000159247 0.000017320 -0.009884011 3 1 -0.000005224 -0.000025511 0.000499683 4 1 -0.000038365 -0.000001619 0.000031902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009884011 RMS 0.003931216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409762 RMS 0.002968240 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 251 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= -1.52D-04 DEPred=-1.39D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 3.1432D-01 1.6104D-01 Trust test= 1.10D+00 RLast= 5.37D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10393 R2 -0.01893 0.17871 R3 0.06293 0.12719 0.26821 R4 0.00265 -0.00351 -0.00405 0.55444 A1 0.02871 0.00221 0.01457 0.01656 0.10288 A2 0.00085 0.01614 -0.00315 -0.00839 -0.02079 A3 -0.00277 -0.00207 -0.00173 0.00083 0.00063 A2 A3 A2 0.05592 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02523 0.04449 0.09008 0.12028 0.55520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.73938263D-08 EMin= 2.52302858D-02 Quartic linear search produced a step of 0.06359. Iteration 1 RMS(Cart)= 0.00077891 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88305 -0.00641 0.00000 0.00000 0.00000 4.88305 R2 2.91441 -0.00294 0.00240 0.00003 0.00244 2.91685 R3 1.97422 -0.00344 -0.00234 -0.00007 -0.00241 1.97181 R4 1.81711 0.00004 0.00000 0.00005 0.00005 1.81716 A1 1.77641 0.00005 -0.00019 0.00090 0.00071 1.77712 A2 3.04419 -0.00034 -0.00060 0.00035 -0.00025 3.04394 A3 3.14090 0.00002 -0.00005 0.00086 0.00081 3.14171 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-6.847398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.584 -DE/DX = -0.0064 ! ! R2 R(1,3) 1.5422 -DE/DX = -0.0029 ! ! R3 R(2,3) 1.0447 -DE/DX = -0.0034 ! ! R4 R(2,4) 0.9616 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7808 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 174.4195 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01283023 RMS(Int)= 0.01317811 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.01317811 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01317811 Iteration 1 RMS(Cart)= 0.00426457 RMS(Int)= 0.00438088 Iteration 2 RMS(Cart)= 0.00141763 RMS(Int)= 0.00484267 Iteration 3 RMS(Cart)= 0.00047127 RMS(Int)= 0.00517243 Iteration 4 RMS(Cart)= 0.00015667 RMS(Int)= 0.00529721 Iteration 5 RMS(Cart)= 0.00005208 RMS(Int)= 0.00534021 Iteration 6 RMS(Cart)= 0.00001732 RMS(Int)= 0.00535466 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00535948 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00536109 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00536162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.022107 0.000029 -0.303041 2 8 0 -0.016070 -0.000008 2.312680 3 1 0 0.058787 -0.000045 1.255982 4 1 0 -0.968840 0.000024 2.442675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.615999 0.000000 3 H 1.559454 1.059346 0.000000 4 H 2.919063 0.961598 1.569795 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 588.1212433 8.1568591 8.0452764 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9859140518 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.9846894373 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.66D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006066 0.000139 -0.007952 Rot= 1.000000 0.000009 0.000964 -0.000058 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.393301740 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000166665 -0.000001895 0.011679584 2 8 0.001136851 -0.000002977 -0.019245928 3 1 -0.000825117 0.000004607 0.007835177 4 1 -0.000145068 0.000000264 -0.000268833 ------------------------------------------------------------------- Cartesian Forces: Max 0.019245928 RMS 0.006893855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010410635 RMS 0.005262604 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10393 R2 -0.01893 0.17871 R3 0.06293 0.12719 0.26821 R4 0.00265 -0.00351 -0.00405 0.55444 A1 0.02871 0.00221 0.01457 0.01656 0.10288 A2 0.00085 0.01614 -0.00315 -0.00839 -0.02079 A3 -0.00277 -0.00207 -0.00173 0.00083 0.00063 A2 A3 A2 0.05592 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02523 0.04449 0.09007 0.12023 0.55520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26890984D-04 EMin= 2.52280130D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01643004 RMS(Int)= 0.00004518 Iteration 2 RMS(Cart)= 0.00006163 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001294 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94352 -0.01041 0.00000 0.00000 0.00000 4.94352 R2 2.94694 -0.00127 0.00000 0.04256 0.04259 2.98953 R3 2.00187 -0.00914 0.00000 -0.04138 -0.04135 1.96052 R4 1.81716 0.00011 0.00000 0.00007 0.00007 1.81722 A1 1.77712 -0.00052 0.00000 -0.00230 -0.00230 1.77482 A2 3.04735 -0.00013 0.00000 -0.01082 -0.01081 3.03653 A3 3.14171 -0.00000 0.00000 -0.00010 -0.00010 3.14161 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.034550 0.001800 NO RMS Displacement 0.016460 0.001200 NO Predicted change in Energy=-1.638361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016084 0.000018 -0.307026 2 8 0 -0.014815 -0.000026 2.308792 3 1 0 0.063203 -0.000019 1.274266 4 1 0 -0.968488 0.000026 2.432265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.616000 0.000000 3 H 1.581993 1.037464 0.000000 4 H 2.910858 0.961633 1.550918 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 585.2845181 8.1586828 8.0465169 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0352346236 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0340092678 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.64D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008635 -0.000017 -0.006076 Rot= 0.999999 -0.000001 -0.001217 0.000008 Ang= -0.14 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.393458870 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000129895 -0.000000380 0.010346834 2 8 0.000041763 -0.000000179 -0.009726616 3 1 0.000087737 0.000000524 -0.000642148 4 1 0.000000395 0.000000035 0.000021929 ------------------------------------------------------------------- Cartesian Forces: Max 0.010346834 RMS 0.004103892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006696044 RMS 0.003102112 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 251 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= -1.57D-04 DEPred=-1.64D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 3.1432D-01 1.8115D-01 Trust test= 9.59D-01 RLast= 6.04D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10575 R2 -0.02072 0.18024 R3 0.06689 0.12364 0.27629 R4 0.00269 -0.00352 -0.00401 0.55444 A1 0.02904 0.00191 0.01527 0.01657 0.10294 A2 0.00000 0.01673 -0.00463 -0.00838 -0.02093 A3 -0.00278 -0.00207 -0.00174 0.00083 0.00063 A2 A3 A2 0.05605 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02523 0.04445 0.09412 0.12517 0.55520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05480787D-08 EMin= 2.52305499D-02 Quartic linear search produced a step of -0.06708. Iteration 1 RMS(Cart)= 0.00092844 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94352 -0.00670 -0.00000 0.00000 0.00000 4.94352 R2 2.98953 -0.00365 -0.00286 0.00007 -0.00279 2.98675 R3 1.96052 -0.00300 0.00277 0.00001 0.00278 1.96330 R4 1.81722 0.00000 -0.00000 0.00001 0.00001 1.81723 A1 1.77482 0.00004 0.00015 -0.00013 0.00002 1.77485 A2 3.03653 -0.00048 0.00073 -0.00063 0.00009 3.03662 A3 3.14161 -0.00000 0.00001 -0.00006 -0.00005 3.14156 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000189 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-9.800126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016251 0.000013 -0.306667 2 8 0 -0.014902 -0.000035 2.309148 3 1 0 0.063209 -0.000005 1.273155 4 1 0 -0.968574 0.000027 2.432661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.616000 0.000000 3 H 1.580519 1.038934 0.000000 4 H 2.910978 0.961637 1.552105 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 585.3138077 8.1587556 8.0465932 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0319183615 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0306930064 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.64D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.000241 -0.000009 0.000541 Rot= 1.000000 -0.000001 0.000044 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.393459756 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000120557 0.000000327 0.010430887 2 8 0.000130906 0.000001088 -0.010432827 3 1 -0.000007494 -0.000001323 -0.000000692 4 1 -0.000002855 -0.000000092 0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432827 RMS 0.004259098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965085 RMS 0.003221614 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 14 out of 251 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= -8.86D-07 DEPred=-9.80D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.94D-03 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10901 R2 -0.02458 0.18393 R3 0.07187 0.11741 0.28378 R4 0.00219 -0.00320 -0.00488 0.55443 A1 0.02865 0.00192 0.01450 0.01649 0.10276 A2 -0.00024 0.01728 -0.00489 -0.00826 -0.02076 A3 -0.00291 -0.00197 -0.00197 0.00083 0.00061 A2 A3 A2 0.05599 A3 -0.00156 0.02530 ITU= 0 1 0 Eigenvalues --- 0.02523 0.04472 0.09934 0.13125 0.55518 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.47140005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01131 -0.01131 Iteration 1 RMS(Cart)= 0.00016229 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94352 -0.00697 0.00000 0.00000 -0.00000 4.94352 R2 2.98675 -0.00346 -0.00003 -0.00001 -0.00004 2.98670 R3 1.96330 -0.00346 0.00003 -0.00002 0.00001 1.96331 R4 1.81723 0.00000 0.00000 0.00001 0.00001 1.81724 A1 1.77485 0.00000 0.00000 0.00009 0.00009 1.77493 A2 3.03662 -0.00042 0.00000 0.00024 0.00025 3.03687 A3 3.14156 0.00000 -0.00000 0.00005 0.00005 3.14161 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.054771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.616 -DE/DX = -0.007 ! ! R2 R(1,3) 1.5805 -DE/DX = -0.0035 ! ! R3 R(2,3) 1.0389 -DE/DX = -0.0035 ! ! R4 R(2,4) 0.9616 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6912 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 173.9857 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01288005 RMS(Int)= 0.01317488 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.01317488 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.01317488 Iteration 1 RMS(Cart)= 0.00427904 RMS(Int)= 0.00437801 Iteration 2 RMS(Cart)= 0.00142176 RMS(Int)= 0.00483938 Iteration 3 RMS(Cart)= 0.00047243 RMS(Int)= 0.00516870 Iteration 4 RMS(Cart)= 0.00015698 RMS(Int)= 0.00529325 Iteration 5 RMS(Cart)= 0.00005216 RMS(Int)= 0.00533614 Iteration 6 RMS(Cart)= 0.00001733 RMS(Int)= 0.00535056 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00535536 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00535696 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00535749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.021215 0.000019 -0.326651 2 8 0 -0.016963 -0.000026 2.321073 3 1 0 0.062363 -0.000019 1.269226 4 1 0 -0.970631 0.000026 2.444650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.647999 0.000000 3 H 1.596408 1.054834 0.000000 4 H 2.943445 0.961640 1.564831 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 585.9763368 7.9628305 7.8560743 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7436678542 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7424505311 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.71D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006318 0.000009 -0.007423 Rot= 1.000000 0.000001 0.000985 -0.000004 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -176.392637684 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000173605 -0.000000432 0.012548697 2 8 0.001211294 -0.000000133 -0.020495197 3 1 -0.000888054 0.000000517 0.008203413 4 1 -0.000149635 0.000000048 -0.000256913 ------------------------------------------------------------------- Cartesian Forces: Max 0.020495197 RMS 0.007343894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011114045 RMS 0.005600549 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10901 R2 -0.02458 0.18393 R3 0.07187 0.11741 0.28378 R4 0.00219 -0.00320 -0.00488 0.55443 A1 0.02865 0.00192 0.01450 0.01649 0.10276 A2 -0.00024 0.01728 -0.00489 -0.00826 -0.02076 A3 -0.00291 -0.00197 -0.00197 0.00083 0.00061 A2 A3 A2 0.05599 A3 -0.00156 0.02530 ITU= 0 Eigenvalues --- 0.02523 0.04471 0.09934 0.13117 0.55518 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.96157218D-04 EMin= 2.52301193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01452495 RMS(Int)= 0.00003708 Iteration 2 RMS(Cart)= 0.00004888 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00399 -0.01111 0.00000 0.00000 0.00000 5.00399 R2 3.01677 -0.00144 0.00000 0.03693 0.03696 3.05373 R3 1.99335 -0.00968 0.00000 -0.03579 -0.03577 1.95758 R4 1.81724 0.00012 0.00000 0.00004 0.00004 1.81727 A1 1.77493 -0.00050 0.00000 -0.00245 -0.00245 1.77249 A2 3.04054 -0.00015 0.00000 -0.00972 -0.00971 3.03083 A3 3.14161 -0.00000 0.00000 -0.00046 -0.00046 3.14115 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.030249 0.001800 NO RMS Displacement 0.014549 0.001200 NO Predicted change in Energy=-1.482975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015776 -0.000030 -0.329940 2 8 0 -0.015841 -0.000109 2.317871 3 1 0 0.066374 0.000104 1.285233 4 1 0 -0.970324 0.000035 2.435133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.648000 0.000000 3 H 1.615965 1.035906 0.000000 4 H 2.935646 0.961659 1.548229 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 583.4067256 7.9645430 7.8572772 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7887322498 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7875143295 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.69D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007710 -0.000080 -0.005025 Rot= 0.999999 -0.000006 -0.001082 0.000034 Ang= -0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.392799611 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000142141 0.000005732 0.011409339 2 8 0.000177642 0.000011246 -0.011979583 3 1 0.000013757 -0.000015821 0.000520430 4 1 -0.000049259 -0.000001157 0.000049814 ------------------------------------------------------------------- Cartesian Forces: Max 0.011979583 RMS 0.004778524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007793111 RMS 0.003607070 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-1.48D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 3.1432D-01 1.5720D-01 Trust test= 1.09D+00 RLast= 5.24D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10621 R2 -0.02153 0.18110 R3 0.06875 0.12143 0.28110 R4 0.00285 -0.00367 -0.00383 0.55440 A1 0.02960 0.00147 0.01629 0.01656 0.10312 A2 -0.00050 0.01734 -0.00547 -0.00831 -0.02094 A3 -0.00277 -0.00207 -0.00173 0.00083 0.00063 A2 A3 A2 0.05607 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04442 0.09545 0.12938 0.55516 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42514046D-07 EMin= 2.52360842D-02 Quartic linear search produced a step of 0.06079. Iteration 1 RMS(Cart)= 0.00074880 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00399 -0.00779 0.00000 0.00000 0.00000 5.00399 R2 3.05373 -0.00361 0.00225 0.00006 0.00230 3.05604 R3 1.95758 -0.00413 -0.00217 -0.00009 -0.00226 1.95532 R4 1.81727 0.00006 0.00000 0.00006 0.00006 1.81733 A1 1.77249 0.00008 -0.00015 0.00116 0.00102 1.77350 A2 3.03083 -0.00050 -0.00059 0.00022 -0.00037 3.03046 A3 3.14115 0.00001 -0.00003 0.00053 0.00050 3.14165 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-6.823599D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.648 -DE/DX = -0.0078 ! ! R2 R(1,3) 1.616 -DE/DX = -0.0036 ! ! R3 R(2,3) 1.0359 -DE/DX = -0.0041 ! ! R4 R(2,4) 0.9617 -DE/DX = 0.0001 ! ! A1 A(3,2,4) 101.556 -DE/DX = 0.0001 ! ! A2 L(1,3,2,4,-1) 173.6536 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 179.9745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01292887 RMS(Int)= 0.01317199 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.01317199 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.01317199 Iteration 1 RMS(Cart)= 0.00429277 RMS(Int)= 0.00437483 Iteration 2 RMS(Cart)= 0.00142563 RMS(Int)= 0.00483577 Iteration 3 RMS(Cart)= 0.00047349 RMS(Int)= 0.00516461 Iteration 4 RMS(Cart)= 0.00015727 RMS(Int)= 0.00528892 Iteration 5 RMS(Cart)= 0.00005223 RMS(Int)= 0.00533172 Iteration 6 RMS(Cart)= 0.00001735 RMS(Int)= 0.00534609 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00535088 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00535247 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00535300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.020703 0.000022 -0.350405 2 8 0 -0.017974 -0.000017 2.329316 3 1 0 0.065654 -0.000030 1.282061 4 1 0 -0.972398 0.000025 2.447325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.679999 0.000000 3 H 1.633084 1.050589 0.000000 4 H 2.968761 0.961692 1.560574 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 584.1163144 7.7751885 7.6730522 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5079700048 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5067605523 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.77D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006170 0.000087 -0.008140 Rot= 1.000000 0.000007 0.000973 -0.000038 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.391925839 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000188084 -0.000000983 0.013213517 2 8 0.001278089 -0.000001319 -0.021471636 3 1 -0.000949399 0.000002153 0.008527392 4 1 -0.000140605 0.000000149 -0.000269272 ------------------------------------------------------------------- Cartesian Forces: Max 0.021471636 RMS 0.007697441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011667627 RMS 0.005870600 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10621 R2 -0.02153 0.18110 R3 0.06875 0.12143 0.28110 R4 0.00285 -0.00367 -0.00383 0.55440 A1 0.02960 0.00147 0.01629 0.01656 0.10312 A2 -0.00050 0.01734 -0.00547 -0.00831 -0.02094 A3 -0.00277 -0.00207 -0.00173 0.00083 0.00063 A2 A3 A2 0.05607 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02523 0.04441 0.09545 0.12931 0.55516 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.40928047D-04 EMin= 2.52342969D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01599970 RMS(Int)= 0.00004945 Iteration 2 RMS(Cart)= 0.00006220 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06447 -0.01167 0.00000 0.00000 0.00000 5.06447 R2 3.08608 -0.00155 0.00000 0.04109 0.04112 3.12720 R3 1.98532 -0.01012 0.00000 -0.03967 -0.03964 1.94569 R4 1.81733 0.00011 0.00000 0.00007 0.00007 1.81740 A1 1.77350 -0.00052 0.00000 -0.00164 -0.00164 1.77186 A2 3.03438 -0.00019 0.00000 -0.01133 -0.01132 3.02306 A3 3.14165 -0.00000 0.00000 -0.00009 -0.00009 3.14157 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.033393 0.001800 NO RMS Displacement 0.016028 0.001200 NO Predicted change in Energy=-1.707853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014729 0.000014 -0.354175 2 8 0 -0.016936 -0.000033 2.325637 3 1 0 0.070376 -0.000008 1.299732 4 1 0 -0.972184 0.000027 2.437103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.680000 0.000000 3 H 1.654843 1.029614 0.000000 4 H 2.960613 0.961729 1.542902 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 581.3569789 7.7766913 7.6740373 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5598397571 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5586297949 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.74D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008425 -0.000014 -0.005754 Rot= 0.999999 -0.000001 -0.001150 0.000006 Ang= -0.13 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.392091174 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000146370 0.000000153 0.011986672 2 8 0.000070322 0.000000864 -0.011415107 3 1 0.000073503 -0.000000940 -0.000584081 4 1 0.000002545 -0.000000076 0.000012516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986672 RMS 0.004781545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007814694 RMS 0.003617156 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.71D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 3.1432D-01 1.7474D-01 Trust test= 9.68D-01 RLast= 5.82D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10776 R2 -0.02314 0.18257 R3 0.07237 0.11804 0.28892 R4 0.00286 -0.00366 -0.00385 0.55440 A1 0.02977 0.00128 0.01673 0.01656 0.10314 A2 -0.00136 0.01798 -0.00703 -0.00829 -0.02106 A3 -0.00276 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.05622 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04435 0.09785 0.13569 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41227299D-08 EMin= 2.52371994D-02 Quartic linear search produced a step of -0.05714. Iteration 1 RMS(Cart)= 0.00074790 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06447 -0.00781 -0.00000 0.00000 0.00000 5.06447 R2 3.12720 -0.00417 -0.00235 0.00006 -0.00229 3.12491 R3 1.94569 -0.00357 0.00226 0.00001 0.00227 1.94796 R4 1.81740 -0.00000 -0.00000 0.00001 0.00000 1.81741 A1 1.77186 0.00002 0.00009 -0.00019 -0.00010 1.77176 A2 3.02306 -0.00061 0.00065 -0.00051 0.00014 3.02320 A3 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-7.200057D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.68 -DE/DX = -0.0078 ! ! R2 R(1,3) 1.6548 -DE/DX = -0.0042 ! ! R3 R(2,3) 1.0296 -DE/DX = -0.0036 ! ! R4 R(2,4) 0.9617 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5202 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 173.2084 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 179.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01298385 RMS(Int)= 0.01316834 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.01316834 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.01316834 Iteration 1 RMS(Cart)= 0.00430810 RMS(Int)= 0.00437103 Iteration 2 RMS(Cart)= 0.00142989 RMS(Int)= 0.00483145 Iteration 3 RMS(Cart)= 0.00047464 RMS(Int)= 0.00515972 Iteration 4 RMS(Cart)= 0.00015756 RMS(Int)= 0.00528374 Iteration 5 RMS(Cart)= 0.00005230 RMS(Int)= 0.00532641 Iteration 6 RMS(Cart)= 0.00001736 RMS(Int)= 0.00534073 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00534551 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00534709 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00534762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019852 0.000015 -0.373912 2 8 0 -0.019008 -0.000032 2.337810 3 1 0 0.069369 -0.000010 1.294870 4 1 0 -0.974229 0.000026 2.449529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.711999 0.000000 3 H 1.669516 1.046677 0.000000 4 H 2.993328 0.961731 1.556384 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 582.0646087 7.5943438 7.4965346 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.2792076842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.2780063987 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006426 0.000001 -0.007046 Rot= 1.000000 0.000000 0.000995 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.391176354 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000187680 0.000000030 0.013706877 2 8 0.001356006 0.000000872 -0.022306248 3 1 -0.001015675 -0.000000865 0.008846530 4 1 -0.000152651 -0.000000037 -0.000247160 ------------------------------------------------------------------- Cartesian Forces: Max 0.022306248 RMS 0.007993217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012103639 RMS 0.006089984 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10776 R2 -0.02314 0.18257 R3 0.07237 0.11804 0.28892 R4 0.00286 -0.00366 -0.00385 0.55440 A1 0.02977 0.00128 0.01673 0.01656 0.10314 A2 -0.00136 0.01798 -0.00703 -0.00829 -0.02106 A3 -0.00276 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.05622 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.04433 0.09786 0.13559 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.42034818D-04 EMin= 2.52363935D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01546885 RMS(Int)= 0.00004852 Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.12494 -0.01210 0.00000 0.00000 0.00000 5.12494 R2 3.15493 -0.00160 0.00000 0.03989 0.03992 3.19484 R3 1.97793 -0.01050 0.00000 -0.03840 -0.03837 1.93956 R4 1.81741 0.00012 0.00000 0.00009 0.00009 1.81750 A1 1.77176 -0.00048 0.00000 -0.00118 -0.00118 1.77058 A2 3.02739 -0.00019 0.00000 -0.01109 -0.01109 3.01631 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.004501 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.032320 0.001800 NO RMS Displacement 0.015495 0.001200 NO Predicted change in Energy=-1.713082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014115 0.000017 -0.377604 2 8 0 -0.018085 -0.000029 2.334204 3 1 0 0.074011 -0.000014 1.311973 4 1 0 -0.974057 0.000026 2.439724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.712000 0.000000 3 H 1.690639 1.026371 0.000000 4 H 2.985602 0.961778 1.539567 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 579.4511851 7.5955779 7.4973016 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.3312043473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.3300026601 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008031 0.000003 -0.005633 Rot= 0.999999 0.000000 -0.001083 -0.000001 Ang= 0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.391345284 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000149993 -0.000000161 0.012553994 2 8 0.000096301 0.000000298 -0.012152955 3 1 0.000054892 -0.000000125 -0.000417540 4 1 -0.000001200 -0.000000012 0.000016501 ------------------------------------------------------------------- Cartesian Forces: Max 0.012553994 RMS 0.005045679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008251080 RMS 0.003816613 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 251 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= -1.69D-04 DEPred=-1.71D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 3.1432D-01 1.6944D-01 Trust test= 9.86D-01 RLast= 5.65D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10864 R2 -0.02427 0.18371 R3 0.07484 0.11545 0.29476 R4 0.00290 -0.00368 -0.00380 0.55439 A1 0.03003 0.00103 0.01729 0.01656 0.10319 A2 -0.00206 0.01852 -0.00833 -0.00828 -0.02116 A3 -0.00276 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.05637 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04433 0.09900 0.14127 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52390373D-02 Quartic linear search produced a step of -0.04045. Iteration 1 RMS(Cart)= 0.00059558 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.12494 -0.00825 -0.00000 0.00000 0.00000 5.12494 R2 3.19484 -0.00430 -0.00161 0.00003 -0.00159 3.19326 R3 1.93956 -0.00387 0.00155 -0.00000 0.00155 1.94111 R4 1.81750 0.00000 -0.00000 0.00001 0.00001 1.81750 A1 1.77058 0.00003 0.00005 0.00005 0.00010 1.77068 A2 3.01631 -0.00065 0.00045 -0.00015 0.00030 3.01660 A3 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.501967D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.712 -DE/DX = -0.0083 ! ! R2 R(1,3) 1.6906 -DE/DX = -0.0043 ! ! R3 R(2,3) 1.0264 -DE/DX = -0.0039 ! ! R4 R(2,4) 0.9618 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4469 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 172.8216 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01303712 RMS(Int)= 0.01316469 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.01316468 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.01316468 Iteration 1 RMS(Cart)= 0.00432309 RMS(Int)= 0.00436745 Iteration 2 RMS(Cart)= 0.00143404 RMS(Int)= 0.00482738 Iteration 3 RMS(Cart)= 0.00047576 RMS(Int)= 0.00515511 Iteration 4 RMS(Cart)= 0.00015784 RMS(Int)= 0.00527885 Iteration 5 RMS(Cart)= 0.00005237 RMS(Int)= 0.00532140 Iteration 6 RMS(Cart)= 0.00001738 RMS(Int)= 0.00533568 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00534043 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00534201 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00534253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019363 0.000016 -0.397547 2 8 0 -0.020135 -0.000029 2.346168 3 1 0 0.072790 -0.000013 1.307284 4 1 0 -0.976033 0.000026 2.452392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.743999 0.000000 3 H 1.705668 1.043032 0.000000 4 H 3.018769 0.961782 1.552837 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 580.2621088 7.4193534 7.3256857 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.0561814853 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.0549888115 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006532 -0.000001 -0.007352 Rot= 1.000000 -0.000000 0.001000 0.000000 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.390398615 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000194785 -0.000000133 0.014064690 2 8 0.001425542 0.000000540 -0.022947638 3 1 -0.001082667 -0.000000399 0.009132756 4 1 -0.000148090 -0.000000008 -0.000249808 ------------------------------------------------------------------- Cartesian Forces: Max 0.022947638 RMS 0.008221635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012439397 RMS 0.006263547 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10864 R2 -0.02427 0.18371 R3 0.07484 0.11545 0.29476 R4 0.00290 -0.00368 -0.00380 0.55439 A1 0.03003 0.00103 0.01729 0.01656 0.10319 A2 -0.00206 0.01852 -0.00833 -0.00828 -0.02116 A3 -0.00276 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.05637 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.04430 0.09901 0.14115 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.47339866D-04 EMin= 2.52381516D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01540307 RMS(Int)= 0.00005132 Iteration 2 RMS(Cart)= 0.00006038 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18541 -0.01244 0.00000 0.00000 0.00000 5.18541 R2 3.22325 -0.00163 0.00000 0.03938 0.03941 3.26265 R3 1.97104 -0.01081 0.00000 -0.03776 -0.03773 1.93331 R4 1.81750 0.00012 0.00000 0.00008 0.00008 1.81758 A1 1.77068 -0.00048 0.00000 -0.00107 -0.00107 1.76960 A2 3.02105 -0.00021 0.00000 -0.01139 -0.01139 3.00967 A3 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.004655 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.032001 0.001800 NO RMS Displacement 0.015429 0.001200 NO Predicted change in Energy=-1.739337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.013581 0.000015 -0.401116 2 8 0 -0.019282 -0.000033 2.342687 3 1 0 0.077597 -0.000009 1.324218 4 1 0 -0.975912 0.000027 2.442508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.744000 0.000000 3 H 1.726522 1.023066 0.000000 4 H 3.010863 0.961824 1.536377 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 577.6316777 7.4205437 7.3264248 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.1092654946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.1080724426 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.84D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008029 -0.000002 -0.005448 Rot= 0.999999 -0.000000 -0.001067 0.000001 Ang= -0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.390570288 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000155356 0.000000074 0.012968963 2 8 0.000103134 0.000000803 -0.012579748 3 1 0.000056483 -0.000000804 -0.000408739 4 1 -0.000004260 -0.000000073 0.000019524 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968963 RMS 0.005217355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008533823 RMS 0.003946633 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 251 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= -1.72D-04 DEPred=-1.74D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 3.1432D-01 1.6723D-01 Trust test= 9.87D-01 RLast= 5.57D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10928 R2 -0.02527 0.18481 R3 0.07710 0.11289 0.30069 R4 0.00299 -0.00372 -0.00369 0.55439 A1 0.03033 0.00075 0.01796 0.01657 0.10326 A2 -0.00275 0.01908 -0.00966 -0.00827 -0.02128 A3 -0.00276 -0.00207 -0.00171 0.00083 0.00064 A2 A3 A2 0.05652 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04432 0.09980 0.14725 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52410510D-02 Quartic linear search produced a step of -0.03863. Iteration 1 RMS(Cart)= 0.00060694 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18541 -0.00853 -0.00000 0.00000 0.00000 5.18541 R2 3.26265 -0.00443 -0.00152 0.00002 -0.00150 3.26115 R3 1.93331 -0.00401 0.00146 -0.00001 0.00145 1.93476 R4 1.81758 0.00001 -0.00000 0.00001 0.00001 1.81760 A1 1.76960 0.00003 0.00004 0.00012 0.00016 1.76976 A2 3.00967 -0.00071 0.00044 -0.00008 0.00036 3.01003 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-3.216414D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.744 -DE/DX = -0.0085 ! ! R2 R(1,3) 1.7265 -DE/DX = -0.0044 ! ! R3 R(2,3) 1.0231 -DE/DX = -0.004 ! ! R4 R(2,4) 0.9618 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3908 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 172.4413 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 179.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01309205 RMS(Int)= 0.01316080 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.01316079 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.01316079 Iteration 1 RMS(Cart)= 0.00433839 RMS(Int)= 0.00436361 Iteration 2 RMS(Cart)= 0.00143824 RMS(Int)= 0.00482301 Iteration 3 RMS(Cart)= 0.00047687 RMS(Int)= 0.00515015 Iteration 4 RMS(Cart)= 0.00015812 RMS(Int)= 0.00527360 Iteration 5 RMS(Cart)= 0.00005243 RMS(Int)= 0.00531601 Iteration 6 RMS(Cart)= 0.00001739 RMS(Int)= 0.00533024 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00533497 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00533654 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00533706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.018921 0.000017 -0.421145 2 8 0 -0.021312 -0.000029 2.354563 3 1 0 0.076219 -0.000014 1.319493 4 1 0 -0.977844 0.000026 2.455386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.775999 0.000000 3 H 1.741581 1.039655 0.000000 4 H 3.044334 0.961830 1.549613 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 578.5035427 7.2502561 7.1605150 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.8389663846 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8377826334 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006596 0.000003 -0.007479 Rot= 0.999999 0.000000 0.001001 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.389599860 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000200203 -0.000000180 0.014311097 2 8 0.001496428 0.000000447 -0.023458781 3 1 -0.001150344 -0.000000267 0.009397518 4 1 -0.000145881 -0.000000000 -0.000249834 ------------------------------------------------------------------- Cartesian Forces: Max 0.023458781 RMS 0.008401992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012693568 RMS 0.006400276 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10928 R2 -0.02527 0.18481 R3 0.07710 0.11289 0.30069 R4 0.00299 -0.00372 -0.00369 0.55439 A1 0.03033 0.00075 0.01796 0.01657 0.10326 A2 -0.00275 0.01908 -0.00966 -0.00827 -0.02128 A3 -0.00276 -0.00207 -0.00171 0.00083 0.00064 A2 A3 A2 0.05652 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.04428 0.09981 0.14712 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51211477D-04 EMin= 2.52400256D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01526775 RMS(Int)= 0.00005347 Iteration 2 RMS(Cart)= 0.00006113 RMS(Int)= 0.00001430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001430 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24588 -0.01269 0.00000 0.00000 0.00000 5.24588 R2 3.29111 -0.00162 0.00000 0.03883 0.03886 3.32998 R3 1.96466 -0.01108 0.00000 -0.03710 -0.03707 1.92760 R4 1.81760 0.00012 0.00000 0.00008 0.00008 1.81768 A1 1.76976 -0.00048 0.00000 -0.00087 -0.00087 1.76889 A2 3.01474 -0.00023 0.00000 -0.01159 -0.01158 3.00316 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.004800 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.031599 0.001800 NO RMS Displacement 0.015293 0.001200 NO Predicted change in Energy=-1.758460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.013154 0.000016 -0.424621 2 8 0 -0.020538 -0.000032 2.351175 3 1 0 0.081140 -0.000010 1.336215 4 1 0 -0.977772 0.000027 2.445528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.776000 0.000000 3 H 1.762147 1.020040 0.000000 4 H 3.036394 0.961873 1.533581 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 575.8853738 7.2513571 7.1611858 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.8928133344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8916292374 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007949 -0.000002 -0.005307 Rot= 0.999999 -0.000000 -0.001042 0.000001 Ang= -0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.389773930 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000160286 0.000000022 0.013273787 2 8 0.000112940 0.000000728 -0.012910264 3 1 0.000050057 -0.000000685 -0.000379398 4 1 -0.000002710 -0.000000065 0.000015875 ------------------------------------------------------------------- Cartesian Forces: Max 0.013273787 RMS 0.005346755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008750203 RMS 0.004045767 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 251 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= -1.74D-04 DEPred=-1.76D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 3.1432D-01 1.6484D-01 Trust test= 9.90D-01 RLast= 5.49D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10990 R2 -0.02621 0.18586 R3 0.07927 0.11045 0.30638 R4 0.00305 -0.00375 -0.00361 0.55438 A1 0.03057 0.00051 0.01852 0.01657 0.10331 A2 -0.00344 0.01964 -0.01100 -0.00826 -0.02139 A3 -0.00275 -0.00208 -0.00170 0.00083 0.00064 A2 A3 A2 0.05669 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04431 0.10043 0.15316 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52429700D-02 Quartic linear search produced a step of -0.03506. Iteration 1 RMS(Cart)= 0.00055144 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24588 -0.00875 -0.00000 0.00000 0.00000 5.24588 R2 3.32998 -0.00452 -0.00136 0.00001 -0.00135 3.32862 R3 1.92760 -0.00412 0.00130 -0.00000 0.00129 1.92889 R4 1.81768 0.00000 -0.00000 0.00001 0.00001 1.81769 A1 1.76889 0.00003 0.00003 0.00009 0.00012 1.76901 A2 3.00316 -0.00076 0.00041 -0.00004 0.00037 3.00352 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-2.644052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.776 -DE/DX = -0.0088 ! ! R2 R(1,3) 1.7621 -DE/DX = -0.0045 ! ! R3 R(2,3) 1.02 -DE/DX = -0.0041 ! ! R4 R(2,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3501 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 172.0682 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01314828 RMS(Int)= 0.01315668 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.01315668 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.01315668 Iteration 1 RMS(Cart)= 0.00435395 RMS(Int)= 0.00435956 Iteration 2 RMS(Cart)= 0.00144247 RMS(Int)= 0.00481839 Iteration 3 RMS(Cart)= 0.00047797 RMS(Int)= 0.00514492 Iteration 4 RMS(Cart)= 0.00015839 RMS(Int)= 0.00526805 Iteration 5 RMS(Cart)= 0.00005249 RMS(Int)= 0.00531033 Iteration 6 RMS(Cart)= 0.00001739 RMS(Int)= 0.00532450 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00532922 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00533078 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00533130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.018541 0.000018 -0.444715 2 8 0 -0.022533 -0.000028 2.362984 3 1 0 0.079631 -0.000015 1.331505 4 1 0 -0.979655 0.000026 2.458524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.807999 0.000000 3 H 1.777271 1.036526 0.000000 4 H 3.070047 0.961878 1.546693 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 576.7940374 7.0867855 7.0007705 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.6272541531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6260796067 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006602 0.000003 -0.007577 Rot= 1.000000 0.000000 0.000992 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.388786198 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000205019 -0.000000210 0.014464126 2 8 0.001567062 0.000000383 -0.023859564 3 1 -0.001217535 -0.000000179 0.009643953 4 1 -0.000144509 0.000000006 -0.000248515 ------------------------------------------------------------------- Cartesian Forces: Max 0.023859564 RMS 0.008541849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012879290 RMS 0.006506156 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10990 R2 -0.02621 0.18586 R3 0.07927 0.11045 0.30638 R4 0.00305 -0.00375 -0.00361 0.55438 A1 0.03057 0.00051 0.01852 0.01657 0.10331 A2 -0.00344 0.01964 -0.01100 -0.00826 -0.02139 A3 -0.00275 -0.00208 -0.00170 0.00083 0.00064 A2 A3 A2 0.05669 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.04426 0.10044 0.15301 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.54746732D-04 EMin= 2.52418858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01516630 RMS(Int)= 0.00005569 Iteration 2 RMS(Cart)= 0.00006210 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30635 -0.01288 0.00000 0.00000 0.00000 5.30635 R2 3.35855 -0.00158 0.00000 0.03836 0.03839 3.39695 R3 1.95875 -0.01130 0.00000 -0.03650 -0.03647 1.92228 R4 1.81769 0.00012 0.00000 0.00008 0.00008 1.81777 A1 1.76901 -0.00048 0.00000 -0.00070 -0.00070 1.76831 A2 3.00849 -0.00024 0.00000 -0.01179 -0.01178 2.99671 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.004936 0.000450 NO RMS Force 0.002835 0.000300 NO Maximum Displacement 0.031264 0.001800 NO RMS Displacement 0.015190 0.001200 NO Predicted change in Energy=-1.775930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012778 0.000016 -0.448101 2 8 0 -0.021831 -0.000032 2.359686 3 1 0 0.084665 -0.000011 1.348049 4 1 0 -0.979629 0.000027 2.448663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.808000 0.000000 3 H 1.797588 1.017227 0.000000 4 H 3.062043 0.961921 1.531036 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 574.1799078 7.0878145 7.0013877 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.6818101342 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6806352668 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007886 -0.000003 -0.005171 Rot= 0.999999 -0.000000 -0.001019 0.000001 Ang= -0.12 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.388962467 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000164893 -0.000000001 0.013480634 2 8 0.000120851 0.000000703 -0.013144210 3 1 0.000046644 -0.000000638 -0.000351180 4 1 -0.000002602 -0.000000064 0.000014756 ------------------------------------------------------------------- Cartesian Forces: Max 0.013480634 RMS 0.005436491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008900915 RMS 0.004114538 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-04 DEPred=-1.78D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 3.1432D-01 1.6276D-01 Trust test= 9.93D-01 RLast= 5.43D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11048 R2 -0.02707 0.18682 R3 0.08134 0.10815 0.31188 R4 0.00311 -0.00378 -0.00355 0.55438 A1 0.03080 0.00028 0.01906 0.01657 0.10336 A2 -0.00412 0.02021 -0.01235 -0.00825 -0.02149 A3 -0.00275 -0.00208 -0.00169 0.00083 0.00064 A2 A3 A2 0.05686 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02524 0.04431 0.10090 0.15899 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52448790D-02 Quartic linear search produced a step of -0.03180. Iteration 1 RMS(Cart)= 0.00051343 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30635 -0.00890 -0.00000 0.00000 0.00000 5.30635 R2 3.39695 -0.00457 -0.00122 0.00000 -0.00122 3.39573 R3 1.92228 -0.00421 0.00116 -0.00000 0.00116 1.92343 R4 1.81777 0.00000 -0.00000 0.00001 0.00001 1.81778 A1 1.76831 0.00003 0.00002 0.00009 0.00012 1.76843 A2 2.99671 -0.00081 0.00037 -0.00000 0.00037 2.99708 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-2.171268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.808 -DE/DX = -0.0089 ! ! R2 R(1,3) 1.7976 -DE/DX = -0.0046 ! ! R3 R(2,3) 1.0172 -DE/DX = -0.0042 ! ! R4 R(2,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3169 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.6986 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01320581 RMS(Int)= 0.01315235 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.01315234 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.01315234 Iteration 1 RMS(Cart)= 0.00436976 RMS(Int)= 0.00435529 Iteration 2 RMS(Cart)= 0.00144673 RMS(Int)= 0.00481353 Iteration 3 RMS(Cart)= 0.00047907 RMS(Int)= 0.00513942 Iteration 4 RMS(Cart)= 0.00015865 RMS(Int)= 0.00526221 Iteration 5 RMS(Cart)= 0.00005254 RMS(Int)= 0.00530435 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00531847 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00532316 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00532471 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00532523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.018220 0.000018 -0.468267 2 8 0 -0.023797 -0.000028 2.371422 3 1 0 0.083029 -0.000016 1.343340 4 1 0 -0.981468 0.000026 2.461802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.839999 0.000000 3 H 1.812766 1.033617 0.000000 4 H 3.095914 0.961926 1.544057 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 575.1288376 6.9286971 6.8462193 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.4207967874 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4196317020 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006616 0.000003 -0.007684 Rot= 1.000000 0.000000 0.000986 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.387963102 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000209226 -0.000000225 0.014535659 2 8 0.001638153 0.000000348 -0.024161209 3 1 -0.001286274 -0.000000132 0.009873623 4 1 -0.000142654 0.000000009 -0.000248073 ------------------------------------------------------------------- Cartesian Forces: Max 0.024161209 RMS 0.008645816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013005029 RMS 0.006585110 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11048 R2 -0.02707 0.18682 R3 0.08134 0.10815 0.31188 R4 0.00311 -0.00378 -0.00355 0.55438 A1 0.03080 0.00028 0.01906 0.01657 0.10336 A2 -0.00412 0.02021 -0.01235 -0.00825 -0.02149 A3 -0.00275 -0.00208 -0.00169 0.00083 0.00064 A2 A3 A2 0.05686 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.04425 0.10091 0.15883 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.58045948D-04 EMin= 2.52437369D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01509994 RMS(Int)= 0.00005805 Iteration 2 RMS(Cart)= 0.00006335 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36682 -0.01301 0.00000 0.00000 0.00000 5.36682 R2 3.42563 -0.00153 0.00000 0.03796 0.03799 3.46362 R3 1.95325 -0.01148 0.00000 -0.03597 -0.03594 1.91731 R4 1.81778 0.00012 0.00000 0.00008 0.00008 1.81786 A1 1.76843 -0.00047 0.00000 -0.00056 -0.00056 1.76787 A2 3.00230 -0.00024 0.00000 -0.01200 -0.01200 2.99030 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005065 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.030993 0.001800 NO RMS Displacement 0.015123 0.001200 NO Predicted change in Energy=-1.792242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012449 0.000017 -0.471564 2 8 0 -0.023162 -0.000032 2.368213 3 1 0 0.088181 -0.000012 1.359741 4 1 0 -0.981484 0.000027 2.451906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.840000 0.000000 3 H 1.832870 1.014599 0.000000 4 H 3.087811 0.961969 1.528727 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 572.5097025 6.9296703 6.8467965 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.4760252503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4748598643 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007843 -0.000003 -0.005037 Rot= 0.999999 -0.000000 -0.001000 0.000001 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.388141385 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000168968 -0.000000017 0.013602639 2 8 0.000127650 0.000000687 -0.013289867 3 1 0.000043873 -0.000000606 -0.000326591 4 1 -0.000002556 -0.000000064 0.000013819 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602639 RMS 0.005490947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008993899 RMS 0.004156624 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 251 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= -1.78D-04 DEPred=-1.79D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 3.1432D-01 1.6097D-01 Trust test= 9.95D-01 RLast= 5.37D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11101 R2 -0.02785 0.18770 R3 0.08330 0.10598 0.31723 R4 0.00316 -0.00381 -0.00348 0.55438 A1 0.03102 0.00007 0.01957 0.01657 0.10340 A2 -0.00479 0.02078 -0.01370 -0.00824 -0.02160 A3 -0.00275 -0.00208 -0.00168 0.00083 0.00064 A2 A3 A2 0.05705 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.04432 0.10126 0.16473 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52467758D-02 Quartic linear search produced a step of -0.02902. Iteration 1 RMS(Cart)= 0.00048130 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36682 -0.00899 -0.00000 0.00000 0.00000 5.36682 R2 3.46362 -0.00460 -0.00110 -0.00000 -0.00110 3.46252 R3 1.91731 -0.00426 0.00104 -0.00000 0.00104 1.91835 R4 1.81786 0.00000 -0.00000 0.00001 0.00001 1.81787 A1 1.76787 0.00002 0.00002 0.00010 0.00011 1.76799 A2 2.99030 -0.00085 0.00035 0.00002 0.00037 2.99067 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.803676D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.84 -DE/DX = -0.009 ! ! R2 R(1,3) 1.8329 -DE/DX = -0.0046 ! ! R3 R(2,3) 1.0146 -DE/DX = -0.0043 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2916 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.3316 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01326470 RMS(Int)= 0.01314779 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.01314778 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.01314778 Iteration 1 RMS(Cart)= 0.00438584 RMS(Int)= 0.00435079 Iteration 2 RMS(Cart)= 0.00145101 RMS(Int)= 0.00480842 Iteration 3 RMS(Cart)= 0.00048016 RMS(Int)= 0.00513362 Iteration 4 RMS(Cart)= 0.00015890 RMS(Int)= 0.00525607 Iteration 5 RMS(Cart)= 0.00005259 RMS(Int)= 0.00529806 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00531211 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00531678 Iteration 8 RMS(Cart)= 0.00000191 RMS(Int)= 0.00531832 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00531884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017945 0.000019 -0.491798 2 8 0 -0.025099 -0.000028 2.379879 3 1 0 0.086421 -0.000017 1.355024 4 1 0 -0.983282 0.000026 2.465192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.871999 0.000000 3 H 1.848092 1.030904 0.000000 4 H 3.121898 0.961973 1.541667 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 573.4973191 6.7757716 6.6966518 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.2193868110 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2182314155 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006630 0.000003 -0.007786 Rot= 1.000000 0.000000 0.000979 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.387135283 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000212683 -0.000000234 0.014538496 2 8 0.001709551 0.000000322 -0.024376945 3 1 -0.001356107 -0.000000099 0.010086277 4 1 -0.000140761 0.000000012 -0.000247828 ------------------------------------------------------------------- Cartesian Forces: Max 0.024376945 RMS 0.008718870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013079178 RMS 0.006640759 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11101 R2 -0.02785 0.18770 R3 0.08330 0.10598 0.31723 R4 0.00316 -0.00381 -0.00348 0.55438 A1 0.03102 0.00007 0.01957 0.01657 0.10340 A2 -0.00479 0.02078 -0.01370 -0.00824 -0.02160 A3 -0.00275 -0.00208 -0.00168 0.00083 0.00064 A2 A3 A2 0.05705 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04425 0.10127 0.16455 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.60959232D-04 EMin= 2.52455799D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01505221 RMS(Int)= 0.00006042 Iteration 2 RMS(Cart)= 0.00006471 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001561 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42729 -0.01308 0.00000 0.00000 0.00000 5.42729 R2 3.49239 -0.00146 0.00000 0.03760 0.03764 3.53002 R3 1.94813 -0.01163 0.00000 -0.03548 -0.03545 1.91268 R4 1.81787 0.00012 0.00000 0.00008 0.00008 1.81795 A1 1.76799 -0.00047 0.00000 -0.00043 -0.00043 1.76755 A2 2.99614 -0.00025 0.00000 -0.01222 -0.01221 2.98393 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005186 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.030763 0.001800 NO RMS Displacement 0.015075 0.001200 NO Predicted change in Energy=-1.806647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012161 0.000017 -0.495010 2 8 0 -0.024528 -0.000032 2.376755 3 1 0 0.091687 -0.000012 1.371304 4 1 0 -0.983336 0.000027 2.455249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.872000 0.000000 3 H 1.868007 1.012146 0.000000 4 H 3.113686 0.962016 1.526634 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 570.8700971 6.7766963 6.6971951 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.2752285693 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2740728938 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007805 -0.000003 -0.004910 Rot= 1.000000 -0.000000 -0.000982 0.000001 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.387315333 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000172538 -0.000000033 0.013654314 2 8 0.000133722 0.000000665 -0.013362409 3 1 0.000041230 -0.000000569 -0.000304661 4 1 -0.000002414 -0.000000062 0.000012756 ------------------------------------------------------------------- Cartesian Forces: Max 0.013654314 RMS 0.005516163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009039140 RMS 0.004176636 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 251 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-04 DEPred=-1.81D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 3.1432D-01 1.5938D-01 Trust test= 9.97D-01 RLast= 5.31D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11148 R2 -0.02856 0.18851 R3 0.08516 0.10392 0.32242 R4 0.00321 -0.00383 -0.00342 0.55437 A1 0.03122 -0.00012 0.02006 0.01657 0.10344 A2 -0.00547 0.02135 -0.01507 -0.00823 -0.02170 A3 -0.00274 -0.00209 -0.00168 0.00083 0.00064 A2 A3 A2 0.05724 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.04433 0.10154 0.17038 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52486554D-02 Quartic linear search produced a step of -0.02659. Iteration 1 RMS(Cart)= 0.00045209 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42729 -0.00904 -0.00000 0.00000 0.00000 5.42729 R2 3.53002 -0.00461 -0.00100 -0.00000 -0.00101 3.52902 R3 1.91268 -0.00428 0.00094 -0.00000 0.00094 1.91362 R4 1.81795 0.00000 -0.00000 0.00001 0.00001 1.81795 A1 1.76755 0.00002 0.00001 0.00010 0.00011 1.76766 A2 2.98393 -0.00089 0.00032 0.00004 0.00037 2.98430 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.509797D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.872 -DE/DX = -0.009 ! ! R2 R(1,3) 1.868 -DE/DX = -0.0046 ! ! R3 R(2,3) 1.0121 -DE/DX = -0.0043 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2734 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.9668 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01332493 RMS(Int)= 0.01314299 Iteration 2 RMS(Cart)= 0.00002310 RMS(Int)= 0.01314298 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.01314298 Iteration 1 RMS(Cart)= 0.00440216 RMS(Int)= 0.00434607 Iteration 2 RMS(Cart)= 0.00145532 RMS(Int)= 0.00480304 Iteration 3 RMS(Cart)= 0.00048124 RMS(Int)= 0.00512753 Iteration 4 RMS(Cart)= 0.00015914 RMS(Int)= 0.00524962 Iteration 5 RMS(Cart)= 0.00005263 RMS(Int)= 0.00529145 Iteration 6 RMS(Cart)= 0.00001741 RMS(Int)= 0.00530544 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00531008 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00531162 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00531213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017709 0.000019 -0.515309 2 8 0 -0.026435 -0.000028 2.388354 3 1 0 0.089805 -0.000017 1.366572 4 1 0 -0.985095 0.000026 2.468680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.903999 0.000000 3 H 1.883262 1.028373 0.000000 4 H 3.147985 0.962020 1.539498 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 571.8946765 6.6277937 6.5518630 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.0228102416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0216647419 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006642 0.000003 -0.007883 Rot= 1.000000 0.000000 0.000972 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.386306555 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000215534 -0.000000240 0.014485224 2 8 0.001781190 0.000000300 -0.024520359 3 1 -0.001426780 -0.000000074 0.010282830 4 1 -0.000138876 0.000000013 -0.000247694 ------------------------------------------------------------------- Cartesian Forces: Max 0.024520359 RMS 0.008766136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013110427 RMS 0.006676961 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11148 R2 -0.02856 0.18851 R3 0.08516 0.10392 0.32242 R4 0.00321 -0.00383 -0.00342 0.55437 A1 0.03122 -0.00012 0.02006 0.01657 0.10344 A2 -0.00547 0.02135 -0.01507 -0.00823 -0.02170 A3 -0.00274 -0.00209 -0.00168 0.00083 0.00064 A2 A3 A2 0.05724 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04424 0.10155 0.17018 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.63471744D-04 EMin= 2.52474108D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01501976 RMS(Int)= 0.00006277 Iteration 2 RMS(Cart)= 0.00006615 RMS(Int)= 0.00001605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001605 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48776 -0.01311 0.00000 0.00000 0.00000 5.48776 R2 3.55885 -0.00137 0.00000 0.03728 0.03732 3.59616 R3 1.94334 -0.01175 0.00000 -0.03503 -0.03499 1.90835 R4 1.81795 0.00012 0.00000 0.00008 0.00008 1.81803 A1 1.76767 -0.00047 0.00000 -0.00032 -0.00032 1.76734 A2 2.99003 -0.00024 0.00000 -0.01243 -0.01242 2.97761 A3 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005300 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.030565 0.001800 NO RMS Displacement 0.015042 0.001200 NO Predicted change in Energy=-1.819066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011912 0.000018 -0.518440 2 8 0 -0.025925 -0.000032 2.385313 3 1 0 0.095182 -0.000013 1.382746 4 1 0 -0.985185 0.000027 2.458677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.904000 0.000000 3 H 1.903008 1.009855 0.000000 4 H 3.139654 0.962061 1.524736 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 569.2570382 6.6286770 6.5523783 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.0792069904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0780612329 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007773 -0.000003 -0.004786 Rot= 1.000000 -0.000000 -0.000965 0.000002 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.386488178 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000175815 -0.000000048 0.013646689 2 8 0.000139206 0.000000642 -0.013376527 3 1 0.000038943 -0.000000533 -0.000282042 4 1 -0.000002334 -0.000000061 0.000011880 ------------------------------------------------------------------- Cartesian Forces: Max 0.013646689 RMS 0.005517360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009045099 RMS 0.004178470 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 251 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= -1.82D-04 DEPred=-1.82D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.1432D-01 1.5793D-01 Trust test= 9.98D-01 RLast= 5.26D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11191 R2 -0.02919 0.18924 R3 0.08694 0.10198 0.32746 R4 0.00325 -0.00386 -0.00337 0.55437 A1 0.03140 -0.00031 0.02052 0.01658 0.10348 A2 -0.00614 0.02193 -0.01645 -0.00822 -0.02180 A3 -0.00274 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.05745 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.04435 0.10176 0.17588 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52505111D-02 Quartic linear search produced a step of -0.02421. Iteration 1 RMS(Cart)= 0.00042060 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48776 -0.00905 -0.00000 0.00000 0.00000 5.48776 R2 3.59616 -0.00460 -0.00090 -0.00001 -0.00091 3.59525 R3 1.90835 -0.00429 0.00085 -0.00000 0.00084 1.90919 R4 1.81803 0.00000 -0.00000 0.00001 0.00001 1.81804 A1 1.76734 0.00002 0.00001 0.00010 0.00011 1.76745 A2 2.97761 -0.00093 0.00030 0.00005 0.00036 2.97796 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.243641D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.904 -DE/DX = -0.009 ! ! R2 R(1,3) 1.903 -DE/DX = -0.0046 ! ! R3 R(2,3) 1.0099 -DE/DX = -0.0043 ! ! R4 R(2,4) 0.9621 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2612 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.6044 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01338648 RMS(Int)= 0.01313796 Iteration 2 RMS(Cart)= 0.00002486 RMS(Int)= 0.01313795 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.01313795 Iteration 1 RMS(Cart)= 0.00441873 RMS(Int)= 0.00434112 Iteration 2 RMS(Cart)= 0.00145965 RMS(Int)= 0.00479741 Iteration 3 RMS(Cart)= 0.00048230 RMS(Int)= 0.00512115 Iteration 4 RMS(Cart)= 0.00015938 RMS(Int)= 0.00524286 Iteration 5 RMS(Cart)= 0.00005267 RMS(Int)= 0.00528453 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00529845 Iteration 7 RMS(Cart)= 0.00000575 RMS(Int)= 0.00530307 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00530460 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00530510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017507 0.000019 -0.538802 2 8 0 -0.027801 -0.000028 2.396848 3 1 0 0.093184 -0.000018 1.377998 4 1 0 -0.986906 0.000026 2.472253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.936000 0.000000 3 H 1.918294 1.026007 0.000000 4 H 3.174162 0.962065 1.537527 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 570.3158924 6.4845590 6.4116577 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.8308768750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8297414556 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.13D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006650 0.000003 -0.007978 Rot= 1.000000 0.000000 0.000965 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.385480190 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000218001 -0.000000239 0.014383300 2 8 0.001852995 0.000000291 -0.024601589 3 1 -0.001498049 -0.000000066 0.010466000 4 1 -0.000136945 0.000000014 -0.000247711 ------------------------------------------------------------------- Cartesian Forces: Max 0.024601589 RMS 0.008791379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013104661 RMS 0.006696578 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11191 R2 -0.02919 0.18924 R3 0.08694 0.10198 0.32746 R4 0.00325 -0.00386 -0.00337 0.55437 A1 0.03140 -0.00031 0.02052 0.01658 0.10348 A2 -0.00614 0.02193 -0.01645 -0.00822 -0.02180 A3 -0.00274 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.05745 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04425 0.10177 0.17567 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.65823921D-04 EMin= 2.52492259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01501247 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001654 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.54823 -0.01310 0.00000 0.00000 0.00000 5.54823 R2 3.62505 -0.00128 0.00000 0.03701 0.03705 3.66210 R3 1.93887 -0.01184 0.00000 -0.03462 -0.03458 1.90429 R4 1.81804 0.00012 0.00000 0.00008 0.00008 1.81812 A1 1.76745 -0.00047 0.00000 -0.00023 -0.00023 1.76722 A2 2.98394 -0.00024 0.00000 -0.01265 -0.01264 2.97130 A3 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.030413 0.001800 NO RMS Displacement 0.015034 0.001200 NO Predicted change in Energy=-1.830698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011687 0.000018 -0.541852 2 8 0 -0.027350 -0.000032 2.393888 3 1 0 0.098677 -0.000013 1.394092 4 1 0 -0.987030 0.000027 2.462170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.936000 0.000000 3 H 1.937898 1.007707 0.000000 4 H 3.165688 0.962106 1.523007 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 567.6622103 6.4854095 6.4121522 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.8878019307 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8866662772 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007755 -0.000003 -0.004666 Rot= 1.000000 -0.000000 -0.000951 0.000002 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.385663303 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000178801 -0.000000054 0.013585267 2 8 0.000143798 0.000000632 -0.013336842 3 1 0.000037320 -0.000000516 -0.000259652 4 1 -0.000002317 -0.000000062 0.000011226 ------------------------------------------------------------------- Cartesian Forces: Max 0.013585267 RMS 0.005496608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009015132 RMS 0.004163688 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 3.1432D-01 1.5670D-01 Trust test= 1.00D+00 RLast= 5.22D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11233 R2 -0.02976 0.18988 R3 0.08867 0.10018 0.33238 R4 0.00329 -0.00389 -0.00332 0.55437 A1 0.03159 -0.00048 0.02097 0.01658 0.10352 A2 -0.00681 0.02250 -0.01786 -0.00821 -0.02191 A3 -0.00274 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.05767 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.04437 0.10192 0.18126 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52523465D-02 Quartic linear search produced a step of -0.02193. Iteration 1 RMS(Cart)= 0.00038508 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.54823 -0.00902 -0.00000 0.00000 0.00000 5.54824 R2 3.66210 -0.00456 -0.00081 -0.00001 -0.00082 3.66128 R3 1.90429 -0.00428 0.00076 -0.00000 0.00075 1.90504 R4 1.81812 0.00000 -0.00000 0.00001 0.00001 1.81812 A1 1.76722 0.00002 0.00001 0.00010 0.00010 1.76732 A2 2.97130 -0.00097 0.00028 0.00005 0.00033 2.97162 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.009585D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.936 -DE/DX = -0.009 ! ! R2 R(1,3) 1.9379 -DE/DX = -0.0046 ! ! R3 R(2,3) 1.0077 -DE/DX = -0.0043 ! ! R4 R(2,4) 0.9621 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2542 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.2428 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01344952 RMS(Int)= 0.01313267 Iteration 2 RMS(Cart)= 0.00002665 RMS(Int)= 0.01313266 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.01313266 Iteration 1 RMS(Cart)= 0.00443558 RMS(Int)= 0.00433593 Iteration 2 RMS(Cart)= 0.00146401 RMS(Int)= 0.00479150 Iteration 3 RMS(Cart)= 0.00048335 RMS(Int)= 0.00511446 Iteration 4 RMS(Cart)= 0.00015960 RMS(Int)= 0.00523576 Iteration 5 RMS(Cart)= 0.00005270 RMS(Int)= 0.00527726 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00529112 Iteration 7 RMS(Cart)= 0.00000575 RMS(Int)= 0.00529571 Iteration 8 RMS(Cart)= 0.00000190 RMS(Int)= 0.00529722 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00529773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017326 0.000020 -0.562276 2 8 0 -0.029196 -0.000028 2.405359 3 1 0 0.096571 -0.000018 1.389328 4 1 0 -0.988717 0.000026 2.475886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.968000 0.000000 3 H 1.953212 1.023785 0.000000 4 H 3.200399 0.962110 1.535728 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 568.7519318 6.3458762 6.2758531 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.6434316902 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6423065136 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006652 0.000003 -0.008070 Rot= 1.000000 0.000000 0.000957 -0.000002 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384659266 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000220007 -0.000000232 0.014236678 2 8 0.001924957 0.000000298 -0.024626127 3 1 -0.001569947 -0.000000079 0.010637262 4 1 -0.000135002 0.000000013 -0.000247813 ------------------------------------------------------------------- Cartesian Forces: Max 0.024626127 RMS 0.008796679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013064982 RMS 0.006701174 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11233 R2 -0.02976 0.18988 R3 0.08867 0.10018 0.33238 R4 0.00329 -0.00389 -0.00332 0.55437 A1 0.03159 -0.00048 0.02097 0.01658 0.10352 A2 -0.00681 0.02250 -0.01786 -0.00821 -0.02191 A3 -0.00274 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.05767 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04426 0.10193 0.18102 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68122004D-04 EMin= 2.52510281D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01503434 RMS(Int)= 0.00006794 Iteration 2 RMS(Cart)= 0.00006977 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001712 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60871 -0.01306 0.00000 0.00000 -0.00000 5.60871 R2 3.69104 -0.00117 0.00000 0.03679 0.03683 3.72787 R3 1.93467 -0.01192 0.00000 -0.03425 -0.03422 1.90046 R4 1.81812 0.00012 0.00000 0.00008 0.00008 1.81820 A1 1.76732 -0.00047 0.00000 -0.00015 -0.00015 1.76717 A2 2.97785 -0.00023 0.00000 -0.01290 -0.01289 2.96496 A3 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005512 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.030312 0.001800 NO RMS Displacement 0.015055 0.001200 NO Predicted change in Energy=-1.842070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011470 0.000018 -0.565247 2 8 0 -0.028803 -0.000032 2.402479 3 1 0 0.102191 -0.000013 1.405368 4 1 0 -0.988874 0.000027 2.465697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.967999 0.000000 3 H 1.972703 1.005679 0.000000 4 H 3.191757 0.962150 1.521421 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 566.0752834 6.3467025 6.2763337 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.7008742075 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6997488221 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007754 -0.000003 -0.004547 Rot= 1.000000 -0.000000 -0.000938 0.000002 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384843785 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000181240 -0.000000056 0.013475507 2 8 0.000147272 0.000000632 -0.013245256 3 1 0.000036320 -0.000000513 -0.000240926 4 1 -0.000002352 -0.000000064 0.000010674 ------------------------------------------------------------------- Cartesian Forces: Max 0.013475507 RMS 0.005455426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008951714 RMS 0.004133452 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 251 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= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 3.1432D-01 1.5570D-01 Trust test= 1.00D+00 RLast= 5.19D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11273 R2 -0.03025 0.19042 R3 0.09034 0.09850 0.33723 R4 0.00333 -0.00392 -0.00328 0.55436 A1 0.03176 -0.00064 0.02140 0.01658 0.10356 A2 -0.00749 0.02309 -0.01928 -0.00820 -0.02201 A3 -0.00273 -0.00209 -0.00166 0.00083 0.00064 A2 A3 A2 0.05790 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.04439 0.10204 0.18653 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52541687D-02 Quartic linear search produced a step of -0.02001. Iteration 1 RMS(Cart)= 0.00035178 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60871 -0.00895 0.00000 0.00000 0.00000 5.60871 R2 3.72787 -0.00452 -0.00074 -0.00000 -0.00074 3.72713 R3 1.90046 -0.00425 0.00068 -0.00000 0.00068 1.90114 R4 1.81820 0.00000 -0.00000 0.00001 0.00001 1.81821 A1 1.76717 0.00002 0.00000 0.00010 0.00010 1.76727 A2 2.96496 -0.00100 0.00026 0.00004 0.00030 2.96526 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-8.308228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.968 -DE/DX = -0.009 ! ! R2 R(1,3) 1.9727 -DE/DX = -0.0045 ! ! R3 R(2,3) 1.0057 -DE/DX = -0.0043 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2517 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.8798 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01351422 RMS(Int)= 0.01312710 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.01312709 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.01312709 Iteration 1 RMS(Cart)= 0.00445274 RMS(Int)= 0.00433046 Iteration 2 RMS(Cart)= 0.00146840 RMS(Int)= 0.00478528 Iteration 3 RMS(Cart)= 0.00048440 RMS(Int)= 0.00510741 Iteration 4 RMS(Cart)= 0.00015981 RMS(Int)= 0.00522830 Iteration 5 RMS(Cart)= 0.00005273 RMS(Int)= 0.00526962 Iteration 6 RMS(Cart)= 0.00001740 RMS(Int)= 0.00528340 Iteration 7 RMS(Cart)= 0.00000574 RMS(Int)= 0.00528796 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00528947 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00528997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017152 0.000020 -0.585730 2 8 0 -0.030619 -0.000028 2.413889 3 1 0 0.099980 -0.000018 1.400581 4 1 0 -0.990529 0.000026 2.479557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.000000 0.000000 3 H 1.988037 1.021690 0.000000 4 H 3.226670 0.962154 1.534078 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 567.1944790 6.2115628 6.1442745 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.4603239250 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4592091325 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006654 0.000003 -0.008159 Rot= 1.000000 0.000000 0.000949 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.383846518 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000221295 -0.000000222 0.014051832 2 8 0.001997178 0.000000311 -0.024599479 3 1 -0.001642812 -0.000000100 0.010795630 4 1 -0.000133071 0.000000011 -0.000247983 ------------------------------------------------------------------- Cartesian Forces: Max 0.024599479 RMS 0.008784217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012995329 RMS 0.006692389 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11273 R2 -0.03025 0.19042 R3 0.09034 0.09850 0.33723 R4 0.00333 -0.00392 -0.00328 0.55436 A1 0.03176 -0.00064 0.02140 0.01658 0.10356 A2 -0.00749 0.02309 -0.01928 -0.00820 -0.02201 A3 -0.00273 -0.00209 -0.00166 0.00083 0.00064 A2 A3 A2 0.05790 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04426 0.10205 0.18628 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.70163943D-04 EMin= 2.52528213D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01507321 RMS(Int)= 0.00007073 Iteration 2 RMS(Cart)= 0.00007189 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001773 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.01300 0.00000 0.00000 -0.00000 5.66918 R2 3.75684 -0.00106 0.00000 0.03661 0.03665 3.79349 R3 1.93071 -0.01197 0.00000 -0.03392 -0.03388 1.89684 R4 1.81821 0.00012 0.00000 0.00007 0.00007 1.81828 A1 1.76728 -0.00047 0.00000 -0.00008 -0.00008 1.76720 A2 2.97174 -0.00022 0.00000 -0.01316 -0.01315 2.95859 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.005610 0.000450 NO RMS Force 0.003201 0.000300 NO Maximum Displacement 0.030241 0.001800 NO RMS Displacement 0.015093 0.001200 NO Predicted change in Energy=-1.852173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011255 0.000019 -0.588623 2 8 0 -0.030284 -0.000032 2.411089 3 1 0 0.105730 -0.000014 1.416583 4 1 0 -0.990718 0.000027 2.469248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 2.999999 0.000000 3 H 2.007431 1.003763 0.000000 4 H 3.217845 0.962193 1.519967 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 564.4919040 6.2123697 6.1447453 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.5182502702 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.5171352976 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007762 -0.000003 -0.004430 Rot= 1.000000 -0.000000 -0.000927 0.000001 Ang= -0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.384032251 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000182986 -0.000000060 0.013326963 2 8 0.000150000 0.000000622 -0.013111100 3 1 0.000035383 -0.000000497 -0.000225959 4 1 -0.000002397 -0.000000064 0.000010097 ------------------------------------------------------------------- Cartesian Forces: Max 0.013326963 RMS 0.005397664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008861157 RMS 0.004090677 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 251 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= -1.86D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.1432D-01 1.5484D-01 Trust test= 1.00D+00 RLast= 5.16D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11308 R2 -0.03069 0.19090 R3 0.09194 0.09690 0.34200 R4 0.00337 -0.00394 -0.00323 0.55436 A1 0.03193 -0.00080 0.02182 0.01658 0.10359 A2 -0.00817 0.02367 -0.02073 -0.00819 -0.02211 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.05814 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04442 0.10213 0.19173 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52559758D-02 Quartic linear search produced a step of -0.01848. Iteration 1 RMS(Cart)= 0.00032572 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.00886 0.00000 0.00000 0.00000 5.66918 R2 3.79349 -0.00446 -0.00068 -0.00000 -0.00068 3.79281 R3 1.89684 -0.00420 0.00063 -0.00000 0.00062 1.89746 R4 1.81828 0.00000 -0.00000 0.00001 0.00001 1.81829 A1 1.76720 0.00002 0.00000 0.00009 0.00009 1.76729 A2 2.95859 -0.00103 0.00024 0.00003 0.00027 2.95886 A3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.992649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0 -DE/DX = -0.0089 ! ! R2 R(1,3) 2.0074 -DE/DX = -0.0045 ! ! R3 R(2,3) 1.0038 -DE/DX = -0.0042 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2531 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.5148 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01358057 RMS(Int)= 0.01312125 Iteration 2 RMS(Cart)= 0.00003031 RMS(Int)= 0.01312124 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.01312124 Iteration 1 RMS(Cart)= 0.00447021 RMS(Int)= 0.00432472 Iteration 2 RMS(Cart)= 0.00147282 RMS(Int)= 0.00477875 Iteration 3 RMS(Cart)= 0.00048542 RMS(Int)= 0.00510002 Iteration 4 RMS(Cart)= 0.00016001 RMS(Int)= 0.00522046 Iteration 5 RMS(Cart)= 0.00005275 RMS(Int)= 0.00526159 Iteration 6 RMS(Cart)= 0.00001739 RMS(Int)= 0.00527530 Iteration 7 RMS(Cart)= 0.00000573 RMS(Int)= 0.00527984 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00528133 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00528183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016983 0.000020 -0.609164 2 8 0 -0.032067 -0.000028 2.422439 3 1 0 0.103408 -0.000018 1.411765 4 1 0 -0.992340 0.000026 2.483257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.032000 0.000000 3 H 2.022775 1.019714 0.000000 4 H 3.252967 0.962196 1.532566 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 565.6415232 6.0814404 6.0167519 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.2813838835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.2802795978 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006662 0.000003 -0.008246 Rot= 1.000000 0.000000 0.000941 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.383043996 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000221828 -0.000000214 0.013838518 2 8 0.002069715 0.000000318 -0.024530599 3 1 -0.001716781 -0.000000113 0.010940346 4 1 -0.000131106 0.000000009 -0.000248264 ------------------------------------------------------------------- Cartesian Forces: Max 0.024530599 RMS 0.008757402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012901930 RMS 0.006672809 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11308 R2 -0.03069 0.19090 R3 0.09194 0.09690 0.34200 R4 0.00337 -0.00394 -0.00323 0.55436 A1 0.03193 -0.00080 0.02182 0.01658 0.10359 A2 -0.00817 0.02367 -0.02073 -0.00819 -0.02211 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.05814 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02525 0.04428 0.10214 0.19146 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71761900D-04 EMin= 2.52546017D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01511480 RMS(Int)= 0.00007344 Iteration 2 RMS(Cart)= 0.00007399 RMS(Int)= 0.00001830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001830 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72965 -0.01290 0.00000 0.00000 -0.00000 5.72965 R2 3.82249 -0.00094 0.00000 0.03644 0.03648 3.85897 R3 1.92698 -0.01200 0.00000 -0.03359 -0.03355 1.89343 R4 1.81829 0.00012 0.00000 0.00007 0.00007 1.81836 A1 1.76730 -0.00047 0.00000 -0.00001 -0.00001 1.76729 A2 2.96560 -0.00020 0.00000 -0.01341 -0.01340 2.95221 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005702 0.000450 NO RMS Force 0.003250 0.000300 NO Maximum Displacement 0.030179 0.001800 NO RMS Displacement 0.015134 0.001200 NO Predicted change in Energy=-1.860070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011049 0.000019 -0.611981 2 8 0 -0.031789 -0.000032 2.419715 3 1 0 0.109281 -0.000014 1.427735 4 1 0 -0.992557 0.000027 2.472829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.031999 0.000000 3 H 2.042080 1.001961 0.000000 4 H 3.243960 0.962235 1.518640 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 562.9149671 6.0822290 6.0172138 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.3397364732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3386320410 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.18D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007767 -0.000002 -0.004316 Rot= 1.000000 -0.000000 -0.000915 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.383230708 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000184216 -0.000000070 0.013149772 2 8 0.000152499 0.000000595 -0.012947946 3 1 0.000034122 -0.000000463 -0.000211322 4 1 -0.000002406 -0.000000062 0.000009495 ------------------------------------------------------------------- Cartesian Forces: Max 0.013149772 RMS 0.005328140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008751351 RMS 0.004039002 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 251 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= -1.87D-04 DEPred=-1.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 3.1432D-01 1.5402D-01 Trust test= 1.00D+00 RLast= 5.13D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11338 R2 -0.03107 0.19133 R3 0.09347 0.09539 0.34667 R4 0.00341 -0.00397 -0.00319 0.55436 A1 0.03209 -0.00094 0.02223 0.01658 0.10362 A2 -0.00884 0.02426 -0.02219 -0.00818 -0.02221 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.05840 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04446 0.10220 0.19685 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52577561D-02 Quartic linear search produced a step of -0.01705. Iteration 1 RMS(Cart)= 0.00030321 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72965 -0.00875 0.00000 0.00000 0.00000 5.72965 R2 3.85897 -0.00439 -0.00062 -0.00000 -0.00063 3.85835 R3 1.89343 -0.00415 0.00057 -0.00000 0.00057 1.89400 R4 1.81836 0.00000 -0.00000 0.00001 0.00001 1.81837 A1 1.76729 0.00002 0.00000 0.00009 0.00009 1.76738 A2 2.95221 -0.00105 0.00023 0.00003 0.00026 2.95246 A3 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-5.844673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.032 -DE/DX = -0.0088 ! ! R2 R(1,3) 2.0421 -DE/DX = -0.0044 ! ! R3 R(2,3) 1.002 -DE/DX = -0.0041 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.258 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.149 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01364840 RMS(Int)= 0.01311513 Iteration 2 RMS(Cart)= 0.00003216 RMS(Int)= 0.01311512 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.01311512 Iteration 1 RMS(Cart)= 0.00448793 RMS(Int)= 0.00431872 Iteration 2 RMS(Cart)= 0.00147725 RMS(Int)= 0.00477192 Iteration 3 RMS(Cart)= 0.00048644 RMS(Int)= 0.00509229 Iteration 4 RMS(Cart)= 0.00016020 RMS(Int)= 0.00521227 Iteration 5 RMS(Cart)= 0.00005276 RMS(Int)= 0.00525321 Iteration 6 RMS(Cart)= 0.00001738 RMS(Int)= 0.00526684 Iteration 7 RMS(Cart)= 0.00000572 RMS(Int)= 0.00527134 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00527283 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00527332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016823 0.000021 -0.632580 2 8 0 -0.033539 -0.000028 2.431005 3 1 0 0.106847 -0.000019 1.422880 4 1 0 -0.994147 0.000026 2.486991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.064000 0.000000 3 H 2.057431 1.017853 0.000000 4 H 3.279297 0.962238 1.531183 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 564.0953949 5.9553365 5.8931209 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.1064412581 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1053475848 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006672 0.000003 -0.008334 Rot= 1.000000 0.000000 0.000934 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.382253146 A.U. after 10 cycles NFock= 10 Conv=0.73D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000221874 -0.000000208 0.013604458 2 8 0.002142439 0.000000319 -0.024428795 3 1 -0.001791487 -0.000000119 0.011073004 4 1 -0.000129078 0.000000008 -0.000248667 ------------------------------------------------------------------- Cartesian Forces: Max 0.024428795 RMS 0.008719642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012790485 RMS 0.006645022 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11338 R2 -0.03107 0.19133 R3 0.09347 0.09539 0.34667 R4 0.00341 -0.00397 -0.00319 0.55436 A1 0.03209 -0.00094 0.02223 0.01658 0.10362 A2 -0.00884 0.02426 -0.02219 -0.00818 -0.02221 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.05840 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04430 0.10221 0.19655 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.73025477D-04 EMin= 2.52563601D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01516030 RMS(Int)= 0.00007608 Iteration 2 RMS(Cart)= 0.00007607 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.79012 -0.01279 0.00000 0.00000 -0.00000 5.79012 R2 3.88798 -0.00081 0.00000 0.03628 0.03633 3.92431 R3 1.92346 -0.01202 0.00000 -0.03327 -0.03323 1.89023 R4 1.81837 0.00011 0.00000 0.00007 0.00007 1.81844 A1 1.76738 -0.00047 0.00000 0.00005 0.00005 1.76742 A2 2.95946 -0.00018 0.00000 -0.01364 -0.01363 2.94583 A3 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 0.030129 0.001800 NO RMS Displacement 0.015179 0.001200 NO Predicted change in Energy=-1.866310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010855 0.000020 -0.635325 2 8 0 -0.033315 -0.000032 2.428356 3 1 0 0.112835 -0.000015 1.438824 4 1 0 -0.994390 0.000027 2.476441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.063999 0.000000 3 H 2.076654 1.000267 0.000000 4 H 3.270107 0.962276 1.517431 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 561.3466753 5.9561079 5.8935748 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.1651744692 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1640806883 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.21D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007769 -0.000002 -0.004206 Rot= 1.000000 -0.000000 -0.000904 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.382440691 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000185201 -0.000000079 0.012949323 2 8 0.000154688 0.000000568 -0.012763124 3 1 0.000032919 -0.000000429 -0.000195186 4 1 -0.000002406 -0.000000060 0.000008987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012949323 RMS 0.005249443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008626506 RMS 0.003980371 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 251 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= -1.88D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 3.1432D-01 1.5326D-01 Trust test= 1.00D+00 RLast= 5.11D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11365 R2 -0.03139 0.19168 R3 0.09494 0.09398 0.35125 R4 0.00344 -0.00400 -0.00315 0.55436 A1 0.03224 -0.00108 0.02263 0.01658 0.10365 A2 -0.00952 0.02485 -0.02366 -0.00817 -0.02231 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05866 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04450 0.10225 0.20186 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52595015D-02 Quartic linear search produced a step of -0.01553. Iteration 1 RMS(Cart)= 0.00027656 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.79012 -0.00863 0.00000 0.00000 0.00000 5.79012 R2 3.92431 -0.00432 -0.00056 -0.00000 -0.00057 3.92374 R3 1.89023 -0.00409 0.00052 -0.00000 0.00051 1.89074 R4 1.81844 0.00000 -0.00000 0.00001 0.00000 1.81844 A1 1.76742 0.00002 -0.00000 0.00009 0.00009 1.76751 A2 2.94583 -0.00107 0.00021 0.00002 0.00023 2.94606 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.720462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.064 -DE/DX = -0.0086 ! ! R2 R(1,3) 2.0767 -DE/DX = -0.0043 ! ! R3 R(2,3) 1.0003 -DE/DX = -0.0041 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2659 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.7836 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371765 RMS(Int)= 0.01310874 Iteration 2 RMS(Cart)= 0.00003404 RMS(Int)= 0.01310872 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.01310872 Iteration 1 RMS(Cart)= 0.00450589 RMS(Int)= 0.00431247 Iteration 2 RMS(Cart)= 0.00148169 RMS(Int)= 0.00476480 Iteration 3 RMS(Cart)= 0.00048743 RMS(Int)= 0.00508423 Iteration 4 RMS(Cart)= 0.00016037 RMS(Int)= 0.00520373 Iteration 5 RMS(Cart)= 0.00005277 RMS(Int)= 0.00524446 Iteration 6 RMS(Cart)= 0.00001736 RMS(Int)= 0.00525801 Iteration 7 RMS(Cart)= 0.00000571 RMS(Int)= 0.00526249 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00526396 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00526445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016673 0.000021 -0.655981 2 8 0 -0.035032 -0.000028 2.439587 3 1 0 0.110294 -0.000019 1.433936 4 1 0 -0.995950 0.000026 2.490755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.096000 0.000000 3 H 2.092013 1.016097 0.000000 4 H 3.305655 0.962279 1.529916 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 562.5555260 5.8330889 5.7732268 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.9353549709 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9342719983 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006679 0.000002 -0.008421 Rot= 1.000000 0.000000 0.000926 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.381475228 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000221678 -0.000000200 0.013352300 2 8 0.002215095 0.000000326 -0.024299118 3 1 -0.001866418 -0.000000132 0.011195944 4 1 -0.000126999 0.000000006 -0.000249126 ------------------------------------------------------------------- Cartesian Forces: Max 0.024299118 RMS 0.008672743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012663556 RMS 0.006610388 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11365 R2 -0.03139 0.19168 R3 0.09494 0.09398 0.35125 R4 0.00344 -0.00400 -0.00315 0.55436 A1 0.03224 -0.00108 0.02263 0.01658 0.10365 A2 -0.00952 0.02485 -0.02366 -0.00817 -0.02231 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05866 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04433 0.10226 0.20154 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.74187410D-04 EMin= 2.52580911D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01522230 RMS(Int)= 0.00007883 Iteration 2 RMS(Cart)= 0.00007832 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001942 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85059 -0.01266 0.00000 0.00000 -0.00000 5.85059 R2 3.95333 -0.00069 0.00000 0.03616 0.03620 3.98954 R3 1.92014 -0.01203 0.00000 -0.03298 -0.03294 1.88720 R4 1.81844 0.00011 0.00000 0.00007 0.00007 1.81852 A1 1.76751 -0.00046 0.00000 0.00009 0.00009 1.76761 A2 2.95331 -0.00016 0.00000 -0.01388 -0.01387 2.93944 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005872 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.030108 0.001800 NO RMS Displacement 0.015240 0.001200 NO Predicted change in Energy=-1.872049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010664 0.000020 -0.658653 2 8 0 -0.034864 -0.000032 2.437012 3 1 0 0.116400 -0.000015 1.449869 4 1 0 -0.996216 0.000027 2.480070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.095999 0.000000 3 H 2.111171 0.998665 0.000000 4 H 3.296269 0.962317 1.516321 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 559.7822159 5.8338468 5.7736757 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.9944531647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9933701273 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007780 -0.000002 -0.004097 Rot= 1.000000 -0.000000 -0.000893 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.381663552 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000185974 -0.000000080 0.012727069 2 8 0.000156083 0.000000556 -0.012556067 3 1 0.000032398 -0.000000416 -0.000179638 4 1 -0.000002507 -0.000000060 0.000008636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012727069 RMS 0.005161762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008486908 RMS 0.003914928 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 251 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= -1.88D-04 DEPred=-1.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 3.1432D-01 1.5263D-01 Trust test= 1.01D+00 RLast= 5.09D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11392 R2 -0.03167 0.19195 R3 0.09638 0.09267 0.35577 R4 0.00348 -0.00402 -0.00311 0.55436 A1 0.03239 -0.00121 0.02302 0.01658 0.10368 A2 -0.01020 0.02543 -0.02516 -0.00816 -0.02242 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05894 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04455 0.10228 0.20679 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52612147D-02 Quartic linear search produced a step of -0.01407. Iteration 1 RMS(Cart)= 0.00024443 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85059 -0.00849 0.00000 0.00000 0.00000 5.85059 R2 3.98954 -0.00423 -0.00051 0.00000 -0.00051 3.98903 R3 1.88720 -0.00402 0.00046 -0.00000 0.00046 1.88766 R4 1.81852 0.00000 -0.00000 0.00001 0.00000 1.81852 A1 1.76761 0.00002 -0.00000 0.00008 0.00008 1.76769 A2 2.93944 -0.00109 0.00020 -0.00000 0.00019 2.93963 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-3.732628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.096 -DE/DX = -0.0085 ! ! R2 R(1,3) 2.1112 -DE/DX = -0.0042 ! ! R3 R(2,3) 0.9987 -DE/DX = -0.004 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2764 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.4173 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01378848 RMS(Int)= 0.01310205 Iteration 2 RMS(Cart)= 0.00003593 RMS(Int)= 0.01310203 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.01310203 Iteration 1 RMS(Cart)= 0.00452412 RMS(Int)= 0.00430593 Iteration 2 RMS(Cart)= 0.00148614 RMS(Int)= 0.00475736 Iteration 3 RMS(Cart)= 0.00048840 RMS(Int)= 0.00507580 Iteration 4 RMS(Cart)= 0.00016053 RMS(Int)= 0.00519481 Iteration 5 RMS(Cart)= 0.00005277 RMS(Int)= 0.00523533 Iteration 6 RMS(Cart)= 0.00001734 RMS(Int)= 0.00524880 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00525324 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00525470 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00525518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016522 0.000021 -0.679366 2 8 0 -0.036547 -0.000029 2.448184 3 1 0 0.113759 -0.000019 1.444947 4 1 0 -0.997750 0.000026 2.494531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.128000 0.000000 3 H 2.126537 1.014433 0.000000 4 H 3.332022 0.962319 1.528750 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 561.0159592 5.7145473 5.6569254 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.7680100547 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7669378530 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006682 0.000002 -0.008505 Rot= 1.000000 0.000000 0.000917 -0.000001 Ang= 0.11 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.380711510 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000221188 -0.000000188 0.013083143 2 8 0.002287661 0.000000346 -0.024143225 3 1 -0.001941516 -0.000000161 0.011309653 4 1 -0.000124957 0.000000003 -0.000249571 ------------------------------------------------------------------- Cartesian Forces: Max 0.024143225 RMS 0.008617337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012522021 RMS 0.006569375 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11392 R2 -0.03167 0.19195 R3 0.09638 0.09267 0.35577 R4 0.00348 -0.00402 -0.00311 0.55436 A1 0.03239 -0.00121 0.02302 0.01658 0.10368 A2 -0.01020 0.02543 -0.02516 -0.00816 -0.02242 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05894 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04436 0.10228 0.20643 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.75271909D-04 EMin= 2.52597972D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01530513 RMS(Int)= 0.00008180 Iteration 2 RMS(Cart)= 0.00008082 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.91106 -0.01252 0.00000 0.00000 -0.00000 5.91106 R2 4.01857 -0.00056 0.00000 0.03607 0.03612 4.05469 R3 1.91700 -0.01203 0.00000 -0.03272 -0.03267 1.88433 R4 1.81852 0.00011 0.00000 0.00007 0.00007 1.81859 A1 1.76769 -0.00046 0.00000 0.00014 0.00014 1.76783 A2 2.94714 -0.00014 0.00000 -0.01415 -0.01414 2.93300 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005952 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.030121 0.001800 NO RMS Displacement 0.015322 0.001200 NO Predicted change in Energy=-1.877405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010464 0.000020 -0.681965 2 8 0 -0.036434 -0.000032 2.445683 3 1 0 0.119993 -0.000016 1.460887 4 1 0 -0.998039 0.000027 2.483692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.127999 0.000000 3 H 2.145649 0.997143 0.000000 4 H 3.322419 0.962356 1.515298 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 558.2137206 5.7152962 5.6573730 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.8274630482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8263908278 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007804 -0.000002 -0.003987 Rot= 1.000000 -0.000000 -0.000884 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.380900528 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000186353 -0.000000078 0.012485957 2 8 0.000156517 0.000000555 -0.012326945 3 1 0.000032494 -0.000000416 -0.000167363 4 1 -0.000002659 -0.000000062 0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.012485957 RMS 0.005065743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008333618 RMS 0.003843175 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 251 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= -1.89D-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.1432D-01 1.5214D-01 Trust test= 1.01D+00 RLast= 5.07D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11417 R2 -0.03188 0.19214 R3 0.09779 0.09145 0.36029 R4 0.00351 -0.00405 -0.00307 0.55435 A1 0.03253 -0.00134 0.02340 0.01658 0.10371 A2 -0.01088 0.02602 -0.02668 -0.00815 -0.02252 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05924 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04460 0.10229 0.21167 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52629013D-02 Quartic linear search produced a step of -0.01290. Iteration 1 RMS(Cart)= 0.00021359 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.91106 -0.00833 0.00000 0.00000 0.00000 5.91106 R2 4.05469 -0.00414 -0.00047 0.00001 -0.00045 4.05423 R3 1.88433 -0.00394 0.00042 -0.00000 0.00042 1.88474 R4 1.81859 0.00000 -0.00000 0.00001 0.00000 1.81859 A1 1.76783 0.00002 -0.00000 0.00008 0.00008 1.76791 A2 2.93300 -0.00111 0.00018 -0.00003 0.00015 2.93315 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.002558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.128 -DE/DX = -0.0083 ! ! R2 R(1,3) 2.1456 -DE/DX = -0.0041 ! ! R3 R(2,3) 0.9971 -DE/DX = -0.0039 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2892 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.0483 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01386106 RMS(Int)= 0.01309504 Iteration 2 RMS(Cart)= 0.00003784 RMS(Int)= 0.01309503 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.01309503 Iteration 1 RMS(Cart)= 0.00454265 RMS(Int)= 0.00429908 Iteration 2 RMS(Cart)= 0.00149060 RMS(Int)= 0.00474957 Iteration 3 RMS(Cart)= 0.00048935 RMS(Int)= 0.00506699 Iteration 4 RMS(Cart)= 0.00016067 RMS(Int)= 0.00518548 Iteration 5 RMS(Cart)= 0.00005276 RMS(Int)= 0.00522578 Iteration 6 RMS(Cart)= 0.00001732 RMS(Int)= 0.00523915 Iteration 7 RMS(Cart)= 0.00000569 RMS(Int)= 0.00524356 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00524501 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00524549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016360 0.000022 -0.702732 2 8 0 -0.038083 -0.000029 2.456799 3 1 0 0.117254 -0.000019 1.455928 4 1 0 -0.999547 0.000026 2.498302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.160000 0.000000 3 H 2.161016 1.012854 0.000000 4 H 3.358375 0.962359 1.527674 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 559.4709797 5.5995683 5.5440794 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.6042872975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6032259191 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006684 0.000002 -0.008587 Rot= 1.000000 0.000000 0.000909 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.379963031 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000220214 -0.000000175 0.012801361 2 8 0.002360281 0.000000370 -0.023964073 3 1 -0.002017139 -0.000000194 0.011412712 4 1 -0.000122929 -0.000000002 -0.000250000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023964073 RMS 0.008554568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012368285 RMS 0.006522849 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11417 R2 -0.03188 0.19214 R3 0.09779 0.09145 0.36029 R4 0.00351 -0.00405 -0.00307 0.55435 A1 0.03253 -0.00134 0.02340 0.01658 0.10371 A2 -0.01088 0.02602 -0.02668 -0.00815 -0.02252 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.05924 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04439 0.10229 0.21129 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76065017D-04 EMin= 2.52614804D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01539688 RMS(Int)= 0.00008483 Iteration 2 RMS(Cart)= 0.00008343 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.97153 -0.01237 0.00000 0.00000 -0.00000 5.97153 R2 4.08373 -0.00043 0.00000 0.03600 0.03604 4.11977 R3 1.91402 -0.01202 0.00000 -0.03246 -0.03242 1.88160 R4 1.81859 0.00011 0.00000 0.00007 0.00007 1.81866 A1 1.76791 -0.00046 0.00000 0.00018 0.00018 1.76809 A2 2.94091 -0.00011 0.00000 -0.01442 -0.01441 2.92650 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006027 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.030148 0.001800 NO RMS Displacement 0.015414 0.001200 NO Predicted change in Energy=-1.881309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010251 0.000021 -0.705259 2 8 0 -0.038027 -0.000032 2.454372 3 1 0 0.123618 -0.000016 1.471881 4 1 0 -0.999858 0.000027 2.487303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.159999 0.000000 3 H 2.180090 0.995699 0.000000 4 H 3.348547 0.962395 1.514358 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 556.6392149 5.6003101 5.5445270 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.6640597991 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6629984527 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.29D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.003879 Rot= 1.000000 -0.000000 -0.000875 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.380152550 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000186241 -0.000000078 0.012232883 2 8 0.000156618 0.000000545 -0.012083154 3 1 0.000032397 -0.000000405 -0.000157739 4 1 -0.000002774 -0.000000062 0.000008010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012232883 RMS 0.004964300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008171417 RMS 0.003767315 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.1432D-01 1.5172D-01 Trust test= 1.01D+00 RLast= 5.06D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11437 R2 -0.03205 0.19228 R3 0.09915 0.09029 0.36479 R4 0.00354 -0.00408 -0.00303 0.55435 A1 0.03268 -0.00146 0.02379 0.01658 0.10374 A2 -0.01156 0.02660 -0.02823 -0.00814 -0.02263 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.05955 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02526 0.04466 0.10229 0.21654 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52645577D-02 Quartic linear search produced a step of -0.01198. Iteration 1 RMS(Cart)= 0.00019040 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.97153 -0.00817 0.00000 0.00000 0.00000 5.97153 R2 4.11977 -0.00405 -0.00043 0.00002 -0.00042 4.11936 R3 1.88160 -0.00386 0.00039 -0.00000 0.00039 1.88198 R4 1.81866 0.00000 -0.00000 0.00000 0.00000 1.81867 A1 1.76809 0.00001 -0.00000 0.00007 0.00007 1.76816 A2 2.92650 -0.00112 0.00017 -0.00005 0.00012 2.92663 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.472662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.16 -DE/DX = -0.0082 ! ! R2 R(1,3) 2.1801 -DE/DX = -0.0041 ! ! R3 R(2,3) 0.9957 -DE/DX = -0.0039 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3039 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.6763 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393530 RMS(Int)= 0.01308772 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.01308770 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.01308770 Iteration 1 RMS(Cart)= 0.00456144 RMS(Int)= 0.00429193 Iteration 2 RMS(Cart)= 0.00149507 RMS(Int)= 0.00474143 Iteration 3 RMS(Cart)= 0.00049027 RMS(Int)= 0.00505779 Iteration 4 RMS(Cart)= 0.00016080 RMS(Int)= 0.00517573 Iteration 5 RMS(Cart)= 0.00005274 RMS(Int)= 0.00521580 Iteration 6 RMS(Cart)= 0.00001730 RMS(Int)= 0.00522909 Iteration 7 RMS(Cart)= 0.00000567 RMS(Int)= 0.00523346 Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00523490 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00523537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016190 0.000022 -0.726080 2 8 0 -0.039641 -0.000029 2.465431 3 1 0 0.120775 -0.000019 1.466878 4 1 0 -1.001340 0.000026 2.502069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.192000 0.000000 3 H 2.195451 1.011356 0.000000 4 H 3.384718 0.962397 1.526683 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 557.9214553 5.4880111 5.4345540 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.4440471248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4429966071 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006693 0.000002 -0.008670 Rot= 1.000000 0.000000 0.000901 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.379230304 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000218760 -0.000000166 0.012514093 2 8 0.002433092 0.000000383 -0.023768146 3 1 -0.002093530 -0.000000213 0.011504541 4 1 -0.000120803 -0.000000005 -0.000250489 ------------------------------------------------------------------- Cartesian Forces: Max 0.023768146 RMS 0.008486802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012206905 RMS 0.006472621 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11437 R2 -0.03205 0.19228 R3 0.09915 0.09029 0.36479 R4 0.00354 -0.00408 -0.00303 0.55435 A1 0.03268 -0.00146 0.02379 0.01658 0.10374 A2 -0.01156 0.02660 -0.02823 -0.00814 -0.02263 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.05955 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04443 0.10229 0.21613 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76426744D-04 EMin= 2.52631349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01548325 RMS(Int)= 0.00008773 Iteration 2 RMS(Cart)= 0.00008594 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03200 -0.01221 0.00000 0.00000 -0.00000 6.03200 R2 4.14880 -0.00031 0.00000 0.03592 0.03597 4.18477 R3 1.91119 -0.01200 0.00000 -0.03221 -0.03216 1.87903 R4 1.81867 0.00011 0.00000 0.00007 0.00007 1.81873 A1 1.76816 -0.00046 0.00000 0.00021 0.00021 1.76837 A2 2.93465 -0.00008 0.00000 -0.01468 -0.01466 2.91999 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.030171 0.001800 NO RMS Displacement 0.015499 0.001200 NO Predicted change in Energy=-1.883068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010037 0.000021 -0.728537 2 8 0 -0.039640 -0.000032 2.463076 3 1 0 0.127257 -0.000017 1.482844 4 1 0 -1.001670 0.000027 2.490915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.191999 0.000000 3 H 2.214485 0.994339 0.000000 4 H 3.374674 0.962432 1.513500 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 555.0646609 5.4887445 5.4350006 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.5040845615 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5030341319 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007852 -0.000002 -0.003773 Rot= 1.000000 -0.000000 -0.000866 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.379420108 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000185820 -0.000000084 0.011974809 2 8 0.000156974 0.000000518 -0.011834774 3 1 0.000031597 -0.000000375 -0.000147669 4 1 -0.000002751 -0.000000059 0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011974809 RMS 0.004860898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008005968 RMS 0.003689957 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.1432D-01 1.5129D-01 Trust test= 1.01D+00 RLast= 5.04D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11453 R2 -0.03218 0.19238 R3 0.10044 0.08919 0.36923 R4 0.00358 -0.00411 -0.00299 0.55435 A1 0.03281 -0.00157 0.02416 0.01658 0.10377 A2 -0.01223 0.02719 -0.02978 -0.00813 -0.02273 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.05987 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04472 0.10228 0.22136 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52661712D-02 Quartic linear search produced a step of -0.01107. Iteration 1 RMS(Cart)= 0.00017251 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03200 -0.00801 0.00000 0.00000 0.00000 6.03201 R2 4.18477 -0.00396 -0.00040 0.00002 -0.00038 4.18439 R3 1.87903 -0.00377 0.00036 -0.00000 0.00035 1.87938 R4 1.81873 0.00000 -0.00000 0.00000 0.00000 1.81874 A1 1.76837 0.00001 -0.00000 0.00007 0.00007 1.76844 A2 2.91999 -0.00114 0.00016 -0.00006 0.00010 2.92009 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.987152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.192 -DE/DX = -0.008 ! ! R2 R(1,3) 2.2145 -DE/DX = -0.004 ! ! R3 R(2,3) 0.9943 -DE/DX = -0.0038 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3202 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.3031 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01401093 RMS(Int)= 0.01308010 Iteration 2 RMS(Cart)= 0.00004169 RMS(Int)= 0.01308008 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.01308008 Iteration 1 RMS(Cart)= 0.00458043 RMS(Int)= 0.00428451 Iteration 2 RMS(Cart)= 0.00149952 RMS(Int)= 0.00473299 Iteration 3 RMS(Cart)= 0.00049117 RMS(Int)= 0.00504823 Iteration 4 RMS(Cart)= 0.00016091 RMS(Int)= 0.00516562 Iteration 5 RMS(Cart)= 0.00005272 RMS(Int)= 0.00520545 Iteration 6 RMS(Cart)= 0.00001727 RMS(Int)= 0.00521864 Iteration 7 RMS(Cart)= 0.00000566 RMS(Int)= 0.00522298 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00522440 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00522487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016021 0.000022 -0.749415 2 8 0 -0.041215 -0.000029 2.474076 3 1 0 0.124304 -0.000019 1.477792 4 1 0 -1.003126 0.000026 2.505844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.224000 0.000000 3 H 2.229837 1.009941 0.000000 4 H 3.411067 0.962435 1.525776 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 556.3732247 5.3797386 5.3282185 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.2871499294 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2861102970 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006708 0.000002 -0.008755 Rot= 1.000000 0.000000 0.000894 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.378513435 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000217112 -0.000000160 0.012226143 2 8 0.002505936 0.000000383 -0.023561896 3 1 -0.002170316 -0.000000217 0.011586822 4 1 -0.000118508 -0.000000006 -0.000251069 ------------------------------------------------------------------- Cartesian Forces: Max 0.023561896 RMS 0.008416304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012041681 RMS 0.006420416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11453 R2 -0.03218 0.19238 R3 0.10044 0.08919 0.36923 R4 0.00358 -0.00411 -0.00299 0.55435 A1 0.03281 -0.00157 0.02416 0.01658 0.10377 A2 -0.01223 0.02719 -0.02978 -0.00813 -0.02273 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.05987 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02526 0.04448 0.10229 0.22092 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76491517D-04 EMin= 2.52647500D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01556557 RMS(Int)= 0.00009049 Iteration 2 RMS(Cart)= 0.00008835 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002196 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.09248 -0.01204 0.00000 0.00000 -0.00000 6.09248 R2 4.21378 -0.00019 0.00000 0.03585 0.03590 4.24968 R3 1.90851 -0.01197 0.00000 -0.03195 -0.03190 1.87661 R4 1.81874 0.00011 0.00000 0.00007 0.00007 1.81880 A1 1.76844 -0.00046 0.00000 0.00024 0.00024 1.76868 A2 2.92838 -0.00005 0.00000 -0.01491 -0.01489 2.91349 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006166 0.000450 NO RMS Force 0.003486 0.000300 NO Maximum Displacement 0.030194 0.001800 NO RMS Displacement 0.015581 0.001200 NO Predicted change in Energy=-1.883354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009830 0.000022 -0.751804 2 8 0 -0.041269 -0.000032 2.471790 3 1 0 0.130894 -0.000017 1.493769 4 1 0 -1.003470 0.000027 2.494542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.223999 0.000000 3 H 2.248835 0.993058 0.000000 4 H 3.400815 0.962470 1.512722 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 553.4959337 5.3804620 5.3286628 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.3474121269 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3463726440 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007865 -0.000001 -0.003672 Rot= 1.000000 -0.000000 -0.000856 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.378703405 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000185403 -0.000000090 0.011713970 2 8 0.000157446 0.000000488 -0.011585781 3 1 0.000030620 -0.000000342 -0.000135538 4 1 -0.000002664 -0.000000056 0.000007349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011713970 RMS 0.004756802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007839321 RMS 0.003612051 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.1432D-01 1.5085D-01 Trust test= 1.01D+00 RLast= 5.03D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11467 R2 -0.03226 0.19242 R3 0.10170 0.08817 0.37360 R4 0.00361 -0.00414 -0.00296 0.55435 A1 0.03294 -0.00168 0.02452 0.01658 0.10380 A2 -0.01290 0.02776 -0.03133 -0.00812 -0.02283 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.06019 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04479 0.10226 0.22611 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52677323D-02 Quartic linear search produced a step of -0.01001. Iteration 1 RMS(Cart)= 0.00015089 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.09248 -0.00784 0.00000 0.00000 0.00000 6.09248 R2 4.24968 -0.00387 -0.00036 0.00002 -0.00034 4.24935 R3 1.87661 -0.00369 0.00032 -0.00000 0.00032 1.87692 R4 1.81880 0.00000 -0.00000 0.00000 0.00000 1.81881 A1 1.76868 0.00001 -0.00000 0.00007 0.00007 1.76875 A2 2.91349 -0.00115 0.00015 -0.00007 0.00008 2.91357 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.471579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.224 -DE/DX = -0.0078 ! ! R2 R(1,3) 2.2488 -DE/DX = -0.0039 ! ! R3 R(2,3) 0.9931 -DE/DX = -0.0037 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3382 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.9304 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01408780 RMS(Int)= 0.01307220 Iteration 2 RMS(Cart)= 0.00004363 RMS(Int)= 0.01307218 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.01307218 Iteration 1 RMS(Cart)= 0.00459958 RMS(Int)= 0.00427683 Iteration 2 RMS(Cart)= 0.00150395 RMS(Int)= 0.00472424 Iteration 3 RMS(Cart)= 0.00049203 RMS(Int)= 0.00503834 Iteration 4 RMS(Cart)= 0.00016100 RMS(Int)= 0.00515515 Iteration 5 RMS(Cart)= 0.00005269 RMS(Int)= 0.00519473 Iteration 6 RMS(Cart)= 0.00001724 RMS(Int)= 0.00520783 Iteration 7 RMS(Cart)= 0.00000564 RMS(Int)= 0.00521213 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00521354 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00521400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015856 0.000023 -0.772739 2 8 0 -0.042806 -0.000029 2.482732 3 1 0 0.127836 -0.000020 1.488671 4 1 0 -1.004902 0.000026 2.509632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.256000 0.000000 3 H 2.264181 1.008601 0.000000 4 H 3.437427 0.962472 1.524945 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 554.8285806 5.2746225 5.2249501 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.1334858977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1324571619 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006720 0.000002 -0.008840 Rot= 1.000000 0.000000 0.000886 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.377812536 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000215576 -0.000000153 0.011937198 2 8 0.002578449 0.000000385 -0.023347490 3 1 -0.002246747 -0.000000224 0.011661941 4 1 -0.000116126 -0.000000008 -0.000251648 ------------------------------------------------------------------- Cartesian Forces: Max 0.023347490 RMS 0.008343772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011939146 RMS 0.006366749 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11467 R2 -0.03226 0.19242 R3 0.10170 0.08817 0.37360 R4 0.00361 -0.00414 -0.00296 0.55435 A1 0.03294 -0.00168 0.02452 0.01658 0.10380 A2 -0.01290 0.02776 -0.03133 -0.00812 -0.02283 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.06019 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04453 0.10227 0.22564 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76514415D-04 EMin= 2.52663199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01566080 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00009092 RMS(Int)= 0.00002257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002257 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.15295 -0.01187 0.00000 0.00000 -0.00000 6.15295 R2 4.27868 -0.00007 0.00000 0.03580 0.03585 4.31454 R3 1.90598 -0.01194 0.00000 -0.03172 -0.03167 1.87431 R4 1.81881 0.00011 0.00000 0.00006 0.00006 1.81887 A1 1.76875 -0.00046 0.00000 0.00027 0.00027 1.76902 A2 2.92211 -0.00002 0.00000 -0.01515 -0.01513 2.90698 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006230 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.030239 0.001800 NO RMS Displacement 0.015675 0.001200 NO Predicted change in Energy=-1.883434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009623 0.000022 -0.775061 2 8 0 -0.042915 -0.000032 2.480514 3 1 0 0.134536 -0.000018 1.504673 4 1 0 -1.005259 0.000027 2.498170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.255999 0.000000 3 H 2.283154 0.991844 0.000000 4 H 3.426956 0.962506 1.512008 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 551.9296025 5.2753379 5.2253937 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.1939651807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1929366595 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.36D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007885 -0.000001 -0.003571 Rot= 1.000000 -0.000000 -0.000847 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.378002661 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000185114 -0.000000090 0.011448330 2 8 0.000157200 0.000000476 -0.011332359 3 1 0.000030558 -0.000000330 -0.000123245 4 1 -0.000002643 -0.000000056 0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011448330 RMS 0.004650823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007669523 RMS 0.003532705 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.1432D-01 1.5052D-01 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11482 R2 -0.03230 0.19237 R3 0.10295 0.08724 0.37796 R4 0.00364 -0.00417 -0.00292 0.55435 A1 0.03307 -0.00179 0.02489 0.01658 0.10383 A2 -0.01357 0.02833 -0.03291 -0.00811 -0.02294 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06054 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04486 0.10223 0.23081 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52692442D-02 Quartic linear search produced a step of -0.00891. Iteration 1 RMS(Cart)= 0.00012141 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.15295 -0.00767 0.00000 0.00000 0.00000 6.15295 R2 4.31454 -0.00377 -0.00032 0.00003 -0.00029 4.31425 R3 1.87431 -0.00360 0.00028 -0.00000 0.00028 1.87459 R4 1.81887 0.00000 -0.00000 0.00000 0.00000 1.81888 A1 1.76902 0.00001 -0.00000 0.00006 0.00006 1.76908 A2 2.90698 -0.00116 0.00013 -0.00010 0.00003 2.90701 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.951664D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.256 -DE/DX = -0.0077 ! ! R2 R(1,3) 2.2832 -DE/DX = -0.0038 ! ! R3 R(2,3) 0.9918 -DE/DX = -0.0036 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3573 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.5575 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01416613 RMS(Int)= 0.01306400 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.01306397 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.01306397 Iteration 1 RMS(Cart)= 0.00461892 RMS(Int)= 0.00426885 Iteration 2 RMS(Cart)= 0.00150836 RMS(Int)= 0.00471516 Iteration 3 RMS(Cart)= 0.00049286 RMS(Int)= 0.00502807 Iteration 4 RMS(Cart)= 0.00016107 RMS(Int)= 0.00514428 Iteration 5 RMS(Cart)= 0.00005264 RMS(Int)= 0.00518362 Iteration 6 RMS(Cart)= 0.00001721 RMS(Int)= 0.00519661 Iteration 7 RMS(Cart)= 0.00000562 RMS(Int)= 0.00520087 Iteration 8 RMS(Cart)= 0.00000184 RMS(Int)= 0.00520227 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00520272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015684 0.000023 -0.796049 2 8 0 -0.044414 -0.000030 2.491401 3 1 0 0.131384 -0.000020 1.499533 4 1 0 -1.006671 0.000026 2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.288000 0.000000 3 H 2.298496 1.007327 0.000000 4 H 3.463776 0.962509 1.524179 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 553.2812435 5.1725456 5.1246361 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.9829756394 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9819577971 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006723 0.000001 -0.008921 Rot= 1.000000 0.000000 0.000877 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.377127957 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000214183 -0.000000142 0.011644677 2 8 0.002650443 0.000000405 -0.023123173 3 1 -0.002322487 -0.000000251 0.011730595 4 1 -0.000113773 -0.000000012 -0.000252099 ------------------------------------------------------------------- Cartesian Forces: Max 0.023123173 RMS 0.008268553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011903309 RMS 0.006311108 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11482 R2 -0.03230 0.19237 R3 0.10295 0.08724 0.37796 R4 0.00364 -0.00417 -0.00292 0.55435 A1 0.03307 -0.00179 0.02489 0.01658 0.10383 A2 -0.01357 0.02833 -0.03291 -0.00811 -0.02294 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06054 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04458 0.10224 0.23030 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76573317D-04 EMin= 2.52678487D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01578294 RMS(Int)= 0.00009662 Iteration 2 RMS(Cart)= 0.00009387 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002331 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.21342 -0.01170 0.00000 0.00000 -0.00000 6.21342 R2 4.34353 0.00005 0.00000 0.03579 0.03584 4.37937 R3 1.90357 -0.01190 0.00000 -0.03150 -0.03145 1.87212 R4 1.81888 0.00011 0.00000 0.00006 0.00006 1.81894 A1 1.76909 -0.00046 0.00000 0.00029 0.00029 1.76937 A2 2.91582 0.00001 0.00000 -0.01543 -0.01541 2.90040 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006292 0.000450 NO RMS Force 0.003546 0.000300 NO Maximum Displacement 0.030323 0.001800 NO RMS Displacement 0.015796 0.001200 NO Predicted change in Energy=-1.883689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009396 0.000022 -0.798302 2 8 0 -0.044581 -0.000032 2.489254 3 1 0 0.138212 -0.000018 1.515579 4 1 0 -1.007042 0.000027 2.501767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.287999 0.000000 3 H 2.317464 0.990685 0.000000 4 H 3.453057 0.962542 1.511348 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 550.3541459 5.1732580 5.1250829 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.0436773914 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0426598311 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007923 -0.000001 -0.003467 Rot= 1.000000 -0.000000 -0.000840 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.377318226 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000184774 -0.000000083 0.011176368 2 8 0.000155806 0.000000485 -0.011070235 3 1 0.000031720 -0.000000343 -0.000113513 4 1 -0.000002752 -0.000000060 0.000007380 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176368 RMS 0.004541784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007494662 RMS 0.003451041 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.1432D-01 1.5034D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11497 R2 -0.03229 0.19223 R3 0.10422 0.08641 0.38240 R4 0.00367 -0.00420 -0.00288 0.55435 A1 0.03321 -0.00189 0.02526 0.01659 0.10385 A2 -0.01426 0.02890 -0.03453 -0.00811 -0.02305 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06090 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04492 0.10219 0.23553 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52707176D-02 Quartic linear search produced a step of -0.00800. Iteration 1 RMS(Cart)= 0.00009294 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.21342 -0.00749 0.00000 0.00000 0.00000 6.21342 R2 4.37937 -0.00367 -0.00029 0.00005 -0.00024 4.37913 R3 1.87212 -0.00351 0.00025 -0.00000 0.00025 1.87237 R4 1.81894 0.00000 -0.00000 0.00000 0.00000 1.81894 A1 1.76937 0.00001 -0.00000 0.00006 0.00006 1.76943 A2 2.90040 -0.00117 0.00012 -0.00015 -0.00002 2.90038 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-6.452318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.288 -DE/DX = -0.0075 ! ! R2 R(1,3) 2.3175 -DE/DX = -0.0037 ! ! R3 R(2,3) 0.9907 -DE/DX = -0.0035 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3775 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.1809 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01424633 RMS(Int)= 0.01305542 Iteration 2 RMS(Cart)= 0.00004753 RMS(Int)= 0.01305540 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.01305540 Iteration 1 RMS(Cart)= 0.00463854 RMS(Int)= 0.00426052 Iteration 2 RMS(Cart)= 0.00151275 RMS(Int)= 0.00470569 Iteration 3 RMS(Cart)= 0.00049366 RMS(Int)= 0.00501736 Iteration 4 RMS(Cart)= 0.00016113 RMS(Int)= 0.00513295 Iteration 5 RMS(Cart)= 0.00005259 RMS(Int)= 0.00517201 Iteration 6 RMS(Cart)= 0.00001717 RMS(Int)= 0.00518490 Iteration 7 RMS(Cart)= 0.00000560 RMS(Int)= 0.00518913 Iteration 8 RMS(Cart)= 0.00000183 RMS(Int)= 0.00519051 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00519096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015488 0.000023 -0.819342 2 8 0 -0.046043 -0.000030 2.500087 3 1 0 0.134974 -0.000019 1.510397 4 1 0 -1.008436 0.000027 2.517155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.320000 0.000000 3 H 2.332801 1.006108 0.000000 4 H 3.490076 0.962544 1.523465 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 551.7208292 5.0733987 5.0271709 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8355426152 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8345356492 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006722 0.000001 -0.008999 Rot= 1.000000 0.000000 0.000868 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.376460123 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000212673 -0.000000128 0.011348419 2 8 0.002722158 0.000000440 -0.022887611 3 1 -0.002398024 -0.000000294 0.011791591 4 1 -0.000111461 -0.000000018 -0.000252399 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887611 RMS 0.008190202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011861980 RMS 0.006253154 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11497 R2 -0.03229 0.19223 R3 0.10422 0.08641 0.38240 R4 0.00367 -0.00420 -0.00288 0.55435 A1 0.03321 -0.00189 0.02526 0.01659 0.10385 A2 -0.01426 0.02890 -0.03453 -0.00811 -0.02305 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06090 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04463 0.10219 0.23498 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76505685D-04 EMin= 2.52693442D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01592778 RMS(Int)= 0.00010020 Iteration 2 RMS(Cart)= 0.00009717 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002418 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.27389 -0.01152 0.00000 0.00000 -0.00000 6.27389 R2 4.40836 0.00017 0.00000 0.03581 0.03586 4.44422 R3 1.90127 -0.01186 0.00000 -0.03129 -0.03124 1.87003 R4 1.81895 0.00011 0.00000 0.00006 0.00006 1.81901 A1 1.76943 -0.00046 0.00000 0.00030 0.00030 1.76974 A2 2.90945 0.00004 0.00000 -0.01574 -0.01572 2.89372 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006352 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.030435 0.001800 NO RMS Displacement 0.015940 0.001200 NO Predicted change in Energy=-1.883303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009133 0.000023 -0.821523 2 8 0 -0.046272 -0.000032 2.498014 3 1 0 0.141945 -0.000018 1.526502 4 1 0 -1.008822 0.000027 2.505304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.319999 0.000000 3 H 2.351779 0.989576 0.000000 4 H 3.479082 0.962577 1.510734 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 548.7601774 5.0741121 5.0276241 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8964538698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8954472552 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007976 -0.000001 -0.003359 Rot= 1.000000 -0.000000 -0.000833 0.000001 Ang= -0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.376650428 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000184083 -0.000000075 0.010900382 2 8 0.000153764 0.000000497 -0.010801194 3 1 0.000033187 -0.000000358 -0.000106676 4 1 -0.000002868 -0.000000064 0.000007488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900382 RMS 0.004430521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007316125 RMS 0.003367696 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.1432D-01 1.5028D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.03223 0.19202 R3 0.10548 0.08562 0.38695 R4 0.00370 -0.00423 -0.00284 0.55434 A1 0.03334 -0.00200 0.02565 0.01659 0.10388 A2 -0.01495 0.02947 -0.03621 -0.00810 -0.02316 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06128 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04499 0.10213 0.24033 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52721572D-02 Quartic linear search produced a step of -0.00732. Iteration 1 RMS(Cart)= 0.00007936 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.27389 -0.00732 0.00000 0.00000 0.00000 6.27389 R2 4.44422 -0.00358 -0.00026 0.00006 -0.00020 4.44402 R3 1.87003 -0.00342 0.00023 -0.00000 0.00023 1.87025 R4 1.81901 0.00000 -0.00000 0.00000 0.00000 1.81901 A1 1.76974 0.00001 -0.00000 0.00005 0.00005 1.76979 A2 2.89372 -0.00117 0.00012 -0.00019 -0.00008 2.89365 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-4.182358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.32 -DE/DX = -0.0073 ! ! R2 R(1,3) 2.3518 -DE/DX = -0.0036 ! ! R3 R(2,3) 0.9896 -DE/DX = -0.0034 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3984 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.7982 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01432861 RMS(Int)= 0.01304643 Iteration 2 RMS(Cart)= 0.00004950 RMS(Int)= 0.01304641 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.01304641 Iteration 1 RMS(Cart)= 0.00465847 RMS(Int)= 0.00425180 Iteration 2 RMS(Cart)= 0.00151715 RMS(Int)= 0.00469577 Iteration 3 RMS(Cart)= 0.00049442 RMS(Int)= 0.00500615 Iteration 4 RMS(Cart)= 0.00016116 RMS(Int)= 0.00512109 Iteration 5 RMS(Cart)= 0.00005253 RMS(Int)= 0.00515988 Iteration 6 RMS(Cart)= 0.00001713 RMS(Int)= 0.00517266 Iteration 7 RMS(Cart)= 0.00000558 RMS(Int)= 0.00517684 Iteration 8 RMS(Cart)= 0.00000182 RMS(Int)= 0.00517821 Iteration 9 RMS(Cart)= 0.00000059 RMS(Int)= 0.00517865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015259 0.000023 -0.842614 2 8 0 -0.047695 -0.000031 2.508794 3 1 0 0.138618 -0.000019 1.521273 4 1 0 -1.010199 0.000027 2.520844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.352000 0.000000 3 H 2.367104 1.004943 0.000000 4 H 3.516307 0.962580 1.522801 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 550.1419777 4.9770743 4.9324509 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.6910900683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6900939490 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006726 0.000001 -0.009076 Rot= 1.000000 0.000000 0.000860 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.375809204 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000210756 -0.000000115 0.011051961 2 8 0.002794043 0.000000470 -0.022642999 3 1 -0.002474208 -0.000000331 0.011843694 4 1 -0.000109079 -0.000000024 -0.000252656 ------------------------------------------------------------------- Cartesian Forces: Max 0.022642999 RMS 0.008109525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011815692 RMS 0.006193525 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.03223 0.19202 R3 0.10548 0.08562 0.38695 R4 0.00370 -0.00423 -0.00284 0.55434 A1 0.03334 -0.00200 0.02565 0.01659 0.10388 A2 -0.01495 0.02947 -0.03621 -0.00810 -0.02316 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06128 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04468 0.10214 0.23974 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.76110603D-04 EMin= 2.52708073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01607703 RMS(Int)= 0.00010385 Iteration 2 RMS(Cart)= 0.00010056 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002508 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33436 -0.01134 0.00000 0.00000 -0.00000 6.33436 R2 4.47318 0.00029 0.00000 0.03583 0.03589 4.50906 R3 1.89907 -0.01182 0.00000 -0.03109 -0.03103 1.86803 R4 1.81901 0.00011 0.00000 0.00006 0.00006 1.81907 A1 1.76979 -0.00046 0.00000 0.00032 0.00032 1.77011 A2 2.90298 0.00008 0.00000 -0.01606 -0.01604 2.88694 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006408 0.000450 NO RMS Force 0.003599 0.000300 NO Maximum Displacement 0.030553 0.001800 NO RMS Displacement 0.016088 0.001200 NO Predicted change in Energy=-1.881281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.008838 0.000023 -0.844723 2 8 0 -0.047988 -0.000032 2.506795 3 1 0 0.145733 -0.000018 1.537441 4 1 0 -1.010599 0.000027 2.508785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.351999 0.000000 3 H 2.386094 0.988521 0.000000 4 H 3.505034 0.962612 1.510169 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 547.1487197 4.9777888 4.9329107 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.7521713952 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7511757001 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008032 -0.000001 -0.003251 Rot= 1.000000 -0.000000 -0.000827 0.000001 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.375999359 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000182866 -0.000000072 0.010625142 2 8 0.000151986 0.000000491 -0.010532011 3 1 0.000033718 -0.000000354 -0.000100566 4 1 -0.000002838 -0.000000065 0.000007435 ------------------------------------------------------------------- Cartesian Forces: Max 0.010625142 RMS 0.004319382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007137757 RMS 0.003284434 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.1432D-01 1.5024D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.03212 0.19176 R3 0.10671 0.08489 0.39155 R4 0.00374 -0.00427 -0.00280 0.55434 A1 0.03347 -0.00209 0.02604 0.01659 0.10391 A2 -0.01565 0.03004 -0.03791 -0.00809 -0.02327 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06168 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04506 0.10207 0.24518 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52735563D-02 Quartic linear search produced a step of -0.00674. Iteration 1 RMS(Cart)= 0.00007775 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33436 -0.00714 0.00000 0.00000 0.00000 6.33436 R2 4.50906 -0.00348 -0.00024 0.00007 -0.00017 4.50890 R3 1.86803 -0.00333 0.00021 -0.00000 0.00021 1.86824 R4 1.81907 0.00000 -0.00000 0.00000 0.00000 1.81908 A1 1.77011 0.00001 -0.00000 0.00005 0.00005 1.77016 A2 2.88694 -0.00118 0.00011 -0.00022 -0.00011 2.88683 A3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.381643D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.352 -DE/DX = -0.0071 ! ! R2 R(1,3) 2.3861 -DE/DX = -0.0035 ! ! R3 R(2,3) 0.9885 -DE/DX = -0.0033 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4199 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.4096 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01441281 RMS(Int)= 0.01303705 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.01303702 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.01303702 Iteration 1 RMS(Cart)= 0.00467867 RMS(Int)= 0.00424271 Iteration 2 RMS(Cart)= 0.00152151 RMS(Int)= 0.00468543 Iteration 3 RMS(Cart)= 0.00049514 RMS(Int)= 0.00499446 Iteration 4 RMS(Cart)= 0.00016117 RMS(Int)= 0.00510872 Iteration 5 RMS(Cart)= 0.00005246 RMS(Int)= 0.00514723 Iteration 6 RMS(Cart)= 0.00001708 RMS(Int)= 0.00515990 Iteration 7 RMS(Cart)= 0.00000556 RMS(Int)= 0.00516404 Iteration 8 RMS(Cart)= 0.00000181 RMS(Int)= 0.00516539 Iteration 9 RMS(Cart)= 0.00000059 RMS(Int)= 0.00516583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.015003 0.000024 -0.865868 2 8 0 -0.049368 -0.000031 2.517519 3 1 0 0.142307 -0.000020 1.532157 4 1 0 -1.011958 0.000027 2.524489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.384000 0.000000 3 H 2.401402 1.003832 0.000000 4 H 3.542481 0.962614 1.522186 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 548.5486808 4.8834645 4.8403729 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.5495052018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5485198911 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.51D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006739 0.000001 -0.009158 Rot= 1.000000 0.000000 0.000852 -0.000001 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.375175008 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000208327 -0.000000108 0.010759506 2 8 0.002866289 0.000000480 -0.022393890 3 1 -0.002551433 -0.000000345 0.011887406 4 1 -0.000106529 -0.000000027 -0.000253021 ------------------------------------------------------------------- Cartesian Forces: Max 0.022393890 RMS 0.008028117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011766246 RMS 0.006133457 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.03212 0.19176 R3 0.10671 0.08489 0.39155 R4 0.00374 -0.00427 -0.00280 0.55434 A1 0.03347 -0.00209 0.02604 0.01659 0.10391 A2 -0.01565 0.03004 -0.03791 -0.00809 -0.02327 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.06168 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04473 0.10208 0.24455 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.75371427D-04 EMin= 2.52722301D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01621598 RMS(Int)= 0.00010733 Iteration 2 RMS(Cart)= 0.00010380 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001010 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.39483 -0.01116 0.00000 0.00000 0.00000 6.39483 R2 4.53799 0.00040 0.00000 0.03585 0.03590 4.57390 R3 1.89697 -0.01177 0.00000 -0.03087 -0.03082 1.86615 R4 1.81908 0.00011 0.00000 0.00006 0.00006 1.81914 A1 1.77016 -0.00046 0.00000 0.00034 0.00034 1.77050 A2 2.89643 0.00012 0.00000 -0.01635 -0.01633 2.88010 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.006461 0.000450 NO RMS Force 0.003623 0.000300 NO Maximum Displacement 0.030661 0.001800 NO RMS Displacement 0.016226 0.001200 NO Predicted change in Energy=-1.877455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.008524 0.000024 -0.867908 2 8 0 -0.049725 -0.000032 2.515590 3 1 0 0.149551 -0.000019 1.548382 4 1 0 -1.012366 0.000027 2.512233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.384000 0.000000 3 H 2.420402 0.987524 0.000000 4 H 3.530945 0.962647 1.509656 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 545.5294573 4.8841756 4.8408352 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.6107086436 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6097238339 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008077 -0.000000 -0.003148 Rot= 1.000000 -0.000000 -0.000819 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.375364849 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000181203 -0.000000076 0.010353571 2 8 0.000150871 0.000000464 -0.010268227 3 1 0.000033015 -0.000000326 -0.000092538 4 1 -0.000002683 -0.000000062 0.000007194 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353571 RMS 0.004210089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962359 RMS 0.003202546 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 251 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-04 DEPred=-1.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.1432D-01 1.5017D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11524 R2 -0.03198 0.19145 R3 0.10791 0.08421 0.39614 R4 0.00377 -0.00430 -0.00276 0.55434 A1 0.03360 -0.00219 0.02642 0.01659 0.10394 A2 -0.01633 0.03060 -0.03962 -0.00809 -0.02339 A3 -0.00271 -0.00211 -0.00161 0.00083 0.00064 A2 A3 A2 0.06209 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.04513 0.10201 0.25004 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52749011D-02 Quartic linear search produced a step of -0.00607. Iteration 1 RMS(Cart)= 0.00007798 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.39483 -0.00696 -0.00000 0.00000 0.00000 6.39483 R2 4.57390 -0.00338 -0.00022 0.00008 -0.00014 4.57376 R3 1.86615 -0.00324 0.00019 -0.00000 0.00019 1.86634 R4 1.81914 0.00000 -0.00000 0.00000 0.00000 1.81914 A1 1.77050 0.00001 -0.00000 0.00004 0.00004 1.77054 A2 2.88010 -0.00118 0.00010 -0.00023 -0.00013 2.87998 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-6.855000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.384 -DE/DX = -0.007 ! ! R2 R(1,3) 2.4204 -DE/DX = -0.0034 ! ! R3 R(2,3) 0.9875 -DE/DX = -0.0032 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4421 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.0178 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01449831 RMS(Int)= 0.01302711 Iteration 2 RMS(Cart)= 0.00005346 RMS(Int)= 0.01302708 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.01302708 Iteration 1 RMS(Cart)= 0.00469911 RMS(Int)= 0.00423336 Iteration 2 RMS(Cart)= 0.00152586 RMS(Int)= 0.00467478 Iteration 3 RMS(Cart)= 0.00049582 RMS(Int)= 0.00498243 Iteration 4 RMS(Cart)= 0.00016115 RMS(Int)= 0.00509600 Iteration 5 RMS(Cart)= 0.00005238 RMS(Int)= 0.00513421 Iteration 6 RMS(Cart)= 0.00001703 RMS(Int)= 0.00514677 Iteration 7 RMS(Cart)= 0.00000553 RMS(Int)= 0.00515086 Iteration 8 RMS(Cart)= 0.00000180 RMS(Int)= 0.00515220 Iteration 9 RMS(Cart)= 0.00000058 RMS(Int)= 0.00515263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014733 0.000024 -0.889110 2 8 0 -0.051060 -0.000031 2.526256 3 1 0 0.146018 -0.000020 1.543039 4 1 0 -1.013707 0.000027 2.528111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.416000 0.000000 3 H 2.435689 1.002774 0.000000 4 H 3.568626 0.962649 1.521621 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 546.9494750 4.7924639 4.7508363 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.4106847917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4097102439 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006760 0.000001 -0.009243 Rot= 1.000000 0.000000 0.000844 -0.000000 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.374557226 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000205531 -0.000000104 0.010471966 2 8 0.002938529 0.000000471 -0.022143264 3 1 -0.002629132 -0.000000339 0.011924834 4 1 -0.000103866 -0.000000028 -0.000253536 ------------------------------------------------------------------- Cartesian Forces: Max 0.022143264 RMS 0.007946973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011715215 RMS 0.006073707 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11524 R2 -0.03198 0.19145 R3 0.10791 0.08421 0.39614 R4 0.00377 -0.00430 -0.00276 0.55434 A1 0.03360 -0.00219 0.02642 0.01659 0.10394 A2 -0.01633 0.03060 -0.03962 -0.00809 -0.02339 A3 -0.00271 -0.00211 -0.00161 0.00083 0.00064 A2 A3 A2 0.06209 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04478 0.10201 0.24936 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.74487669D-04 EMin= 2.52736011D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01635057 RMS(Int)= 0.00011070 Iteration 2 RMS(Cart)= 0.00010697 RMS(Int)= 0.00002665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002665 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001037 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.45530 -0.01098 0.00000 0.00000 0.00000 6.45530 R2 4.60279 0.00050 0.00000 0.03587 0.03593 4.63871 R3 1.89497 -0.01172 0.00000 -0.03067 -0.03061 1.86436 R4 1.81914 0.00010 0.00000 0.00006 0.00006 1.81920 A1 1.77054 -0.00046 0.00000 0.00035 0.00035 1.77090 A2 2.88984 0.00016 0.00000 -0.01662 -0.01660 2.87324 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006513 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.030769 0.001800 NO RMS Displacement 0.016360 0.001200 NO Predicted change in Energy=-1.873015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.008203 0.000024 -0.891083 2 8 0 -0.051480 -0.000032 2.524395 3 1 0 0.153382 -0.000019 1.559321 4 1 0 -1.014121 0.000027 2.515664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.416000 0.000000 3 H 2.454702 0.986577 0.000000 4 H 3.556835 0.962681 1.509189 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 543.9095047 4.7931712 4.7513006 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.4719920909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4710181241 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008116 -0.000000 -0.003049 Rot= 1.000000 -0.000000 -0.000811 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.374746716 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000179344 -0.000000079 0.010084375 2 8 0.000149600 0.000000439 -0.010008198 3 1 0.000032388 -0.000000302 -0.000083096 4 1 -0.000002644 -0.000000059 0.000006919 ------------------------------------------------------------------- Cartesian Forces: Max 0.010084375 RMS 0.004102044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006788940 RMS 0.003121589 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 251 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= -1.89D-04 DEPred=-1.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 3.1432D-01 1.5010D-01 Trust test= 1.01D+00 RLast= 5.00D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11531 R2 -0.03181 0.19108 R3 0.10910 0.08360 0.40072 R4 0.00380 -0.00434 -0.00272 0.55434 A1 0.03373 -0.00228 0.02680 0.01659 0.10397 A2 -0.01701 0.03114 -0.04134 -0.00808 -0.02350 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06251 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04520 0.10194 0.25487 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52761870D-02 Quartic linear search produced a step of -0.00527. Iteration 1 RMS(Cart)= 0.00008701 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.45530 -0.00679 -0.00000 0.00000 0.00000 6.45530 R2 4.63871 -0.00329 -0.00019 0.00009 -0.00010 4.63861 R3 1.86436 -0.00315 0.00016 -0.00000 0.00016 1.86452 R4 1.81920 0.00000 -0.00000 0.00000 0.00000 1.81920 A1 1.77090 0.00001 -0.00000 0.00004 0.00004 1.77094 A2 2.87324 -0.00118 0.00009 -0.00024 -0.00016 2.87309 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.865030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.416 -DE/DX = -0.0068 ! ! R2 R(1,3) 2.4547 -DE/DX = -0.0033 ! ! R3 R(2,3) 0.9866 -DE/DX = -0.0031 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4649 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.6248 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01458547 RMS(Int)= 0.01301701 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.01301698 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.01301698 Iteration 1 RMS(Cart)= 0.00471961 RMS(Int)= 0.00422362 Iteration 2 RMS(Cart)= 0.00153013 RMS(Int)= 0.00466370 Iteration 3 RMS(Cart)= 0.00049645 RMS(Int)= 0.00496991 Iteration 4 RMS(Cart)= 0.00016111 RMS(Int)= 0.00508276 Iteration 5 RMS(Cart)= 0.00005229 RMS(Int)= 0.00512067 Iteration 6 RMS(Cart)= 0.00001697 RMS(Int)= 0.00513311 Iteration 7 RMS(Cart)= 0.00000551 RMS(Int)= 0.00513716 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00513847 Iteration 9 RMS(Cart)= 0.00000058 RMS(Int)= 0.00513890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014450 0.000024 -0.912341 2 8 0 -0.052769 -0.000031 2.535004 3 1 0 0.149749 -0.000020 1.553924 4 1 0 -1.015446 0.000027 2.531710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.448000 0.000000 3 H 2.469973 1.001764 0.000000 4 H 3.594742 0.962682 1.521100 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 545.3458737 4.7039763 4.6637483 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.2745581223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2735942836 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.55D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006775 0.000000 -0.009326 Rot= 1.000000 0.000000 0.000836 -0.000000 Ang= 0.10 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.373955765 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000202575 -0.000000100 0.010186679 2 8 0.003010168 0.000000470 -0.021889797 3 1 -0.002706265 -0.000000340 0.011957153 4 1 -0.000101328 -0.000000030 -0.000254034 ------------------------------------------------------------------- Cartesian Forces: Max 0.021889797 RMS 0.007865568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011662309 RMS 0.006013840 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11531 R2 -0.03181 0.19108 R3 0.10910 0.08360 0.40072 R4 0.00380 -0.00434 -0.00272 0.55434 A1 0.03373 -0.00228 0.02680 0.01659 0.10397 A2 -0.01701 0.03114 -0.04134 -0.00808 -0.02350 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06251 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.04484 0.10194 0.25415 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.73623921D-04 EMin= 2.52749201D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01650006 RMS(Int)= 0.00011430 Iteration 2 RMS(Cart)= 0.00011036 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002748 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001066 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51577 -0.01079 0.00000 0.00000 0.00000 6.51578 R2 4.66757 0.00060 0.00000 0.03592 0.03598 4.70355 R3 1.89306 -0.01166 0.00000 -0.03047 -0.03041 1.86265 R4 1.81921 0.00010 0.00000 0.00006 0.00006 1.81926 A1 1.77094 -0.00046 0.00000 0.00036 0.00036 1.77130 A2 2.88322 0.00020 0.00000 -0.01691 -0.01689 2.86633 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006563 0.000450 NO RMS Force 0.003666 0.000300 NO Maximum Displacement 0.030902 0.001800 NO RMS Displacement 0.016508 0.001200 NO Predicted change in Energy=-1.868677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.007862 0.000024 -0.914248 2 8 0 -0.053253 -0.000032 2.533210 3 1 0 0.157237 -0.000020 1.570277 4 1 0 -1.015863 0.000027 2.519059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.448000 0.000000 3 H 2.489011 0.985670 0.000000 4 H 3.582682 0.962714 1.508758 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 542.2838106 4.7046810 4.6642158 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.3359713401 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3350081639 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008163 -0.000000 -0.002950 Rot= 1.000000 -0.000000 -0.000804 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.374144913 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000177465 -0.000000077 0.009814325 2 8 0.000147075 0.000000430 -0.009746606 3 1 0.000033312 -0.000000295 -0.000074515 4 1 -0.000002922 -0.000000059 0.000006795 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814325 RMS 0.003993507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006614662 RMS 0.003040263 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 251 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= -1.89D-04 DEPred=-1.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 3.1432D-01 1.5014D-01 Trust test= 1.01D+00 RLast= 5.00D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11539 R2 -0.03159 0.19063 R3 0.11032 0.08307 0.40539 R4 0.00383 -0.00437 -0.00269 0.55434 A1 0.03386 -0.00237 0.02718 0.01659 0.10400 A2 -0.01771 0.03169 -0.04311 -0.00807 -0.02362 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06295 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04527 0.10186 0.25976 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52774189D-02 Quartic linear search produced a step of -0.00447. Iteration 1 RMS(Cart)= 0.00011696 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51578 -0.00661 -0.00000 0.00000 0.00000 6.51578 R2 4.70355 -0.00319 -0.00016 0.00011 -0.00005 4.70350 R3 1.86265 -0.00306 0.00014 -0.00000 0.00014 1.86278 R4 1.81926 0.00000 -0.00000 0.00000 0.00000 1.81927 A1 1.77130 0.00001 -0.00000 0.00003 0.00003 1.77134 A2 2.86633 -0.00118 0.00008 -0.00029 -0.00021 2.86612 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.528312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.448 -DE/DX = -0.0066 ! ! R2 R(1,3) 2.489 -DE/DX = -0.0032 ! ! R3 R(2,3) 0.9857 -DE/DX = -0.0031 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4883 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.2289 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467440 RMS(Int)= 0.01300650 Iteration 2 RMS(Cart)= 0.00005743 RMS(Int)= 0.01300646 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.01300646 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01300646 Iteration 1 RMS(Cart)= 0.00474031 RMS(Int)= 0.00421350 Iteration 2 RMS(Cart)= 0.00153435 RMS(Int)= 0.00465218 Iteration 3 RMS(Cart)= 0.00049703 RMS(Int)= 0.00495690 Iteration 4 RMS(Cart)= 0.00016104 RMS(Int)= 0.00506901 Iteration 5 RMS(Cart)= 0.00005219 RMS(Int)= 0.00510661 Iteration 6 RMS(Cart)= 0.00001691 RMS(Int)= 0.00511892 Iteration 7 RMS(Cart)= 0.00000548 RMS(Int)= 0.00512292 Iteration 8 RMS(Cart)= 0.00000178 RMS(Int)= 0.00512422 Iteration 9 RMS(Cart)= 0.00000058 RMS(Int)= 0.00512464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014140 0.000025 -0.935557 2 8 0 -0.054499 -0.000031 2.543765 3 1 0 0.153520 -0.000020 1.564831 4 1 0 -1.017177 0.000027 2.535258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.480000 0.000000 3 H 2.504270 1.000792 0.000000 4 H 3.620798 0.962715 1.520612 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 543.7299103 4.6179144 4.5790246 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.1410719208 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1401187280 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006780 0.000000 -0.009404 Rot= 1.000000 0.000000 0.000827 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.373370778 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000199597 -0.000000091 0.009900890 2 8 0.003080941 0.000000489 -0.021630416 3 1 -0.002782326 -0.000000363 0.011983882 4 1 -0.000099018 -0.000000034 -0.000254356 ------------------------------------------------------------------- Cartesian Forces: Max 0.021630416 RMS 0.007782801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011606252 RMS 0.005952998 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11539 R2 -0.03159 0.19063 R3 0.11032 0.08307 0.40539 R4 0.00383 -0.00437 -0.00269 0.55434 A1 0.03386 -0.00237 0.02718 0.01659 0.10400 A2 -0.01771 0.03169 -0.04311 -0.00807 -0.02362 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06295 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04489 0.10187 0.25899 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.72764106D-04 EMin= 2.52761927D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01668190 RMS(Int)= 0.00011842 Iteration 2 RMS(Cart)= 0.00011428 RMS(Int)= 0.00002850 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002850 Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.57625 -0.01061 0.00000 0.00000 0.00000 6.57625 R2 4.73238 0.00071 0.00000 0.03600 0.03606 4.76845 R3 1.89122 -0.01161 0.00000 -0.03029 -0.03023 1.86099 R4 1.81927 0.00010 0.00000 0.00006 0.00006 1.81933 A1 1.77134 -0.00046 0.00000 0.00037 0.00037 1.77171 A2 2.87653 0.00023 0.00000 -0.01725 -0.01722 2.85930 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006611 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.031075 0.001800 NO RMS Displacement 0.016689 0.001200 NO Predicted change in Energy=-1.864346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.007479 0.000025 -0.937394 2 8 0 -0.055053 -0.000032 2.542044 3 1 0 0.161156 -0.000020 1.581275 4 1 0 -1.017598 0.000027 2.522373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.480000 0.000000 3 H 2.523353 0.984796 0.000000 4 H 3.608431 0.962746 1.508352 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 540.6380745 4.6186214 4.5794991 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.2025953434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2016428942 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008231 -0.000000 -0.002844 Rot= 1.000000 -0.000000 -0.000798 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.373559556 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000175565 -0.000000069 0.009542214 2 8 0.000142976 0.000000445 -0.009480369 3 1 0.000036093 -0.000000312 -0.000068732 4 1 -0.000003504 -0.000000064 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.009542214 RMS 0.003883605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006438118 RMS 0.002957918 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 251 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= -1.89D-04 DEPred=-1.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.1432D-01 1.5033D-01 Trust test= 1.01D+00 RLast= 5.01D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11546 R2 -0.03133 0.19009 R3 0.11159 0.08260 0.41027 R4 0.00386 -0.00441 -0.00264 0.55434 A1 0.03400 -0.00245 0.02759 0.01659 0.10403 A2 -0.01843 0.03223 -0.04496 -0.00807 -0.02374 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06342 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04532 0.10178 0.26483 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52786083D-02 Quartic linear search produced a step of -0.00384. Iteration 1 RMS(Cart)= 0.00016532 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.57625 -0.00644 -0.00000 0.00000 0.00000 6.57625 R2 4.76845 -0.00310 -0.00014 0.00013 -0.00000 4.76844 R3 1.86099 -0.00297 0.00012 -0.00000 0.00012 1.86111 R4 1.81933 0.00000 -0.00000 0.00000 0.00000 1.81933 A1 1.77171 0.00001 -0.00000 0.00003 0.00002 1.77174 A2 2.85930 -0.00119 0.00007 -0.00035 -0.00029 2.85901 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.238880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.48 -DE/DX = -0.0064 ! ! R2 R(1,3) 2.5234 -DE/DX = -0.0031 ! ! R3 R(2,3) 0.9848 -DE/DX = -0.003 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5117 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.826 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01476574 RMS(Int)= 0.01299548 Iteration 2 RMS(Cart)= 0.00005942 RMS(Int)= 0.01299545 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.01299545 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01299545 Iteration 1 RMS(Cart)= 0.00476133 RMS(Int)= 0.00420290 Iteration 2 RMS(Cart)= 0.00153853 RMS(Int)= 0.00464013 Iteration 3 RMS(Cart)= 0.00049755 RMS(Int)= 0.00494329 Iteration 4 RMS(Cart)= 0.00016095 RMS(Int)= 0.00505462 Iteration 5 RMS(Cart)= 0.00005207 RMS(Int)= 0.00509190 Iteration 6 RMS(Cart)= 0.00001684 RMS(Int)= 0.00510408 Iteration 7 RMS(Cart)= 0.00000545 RMS(Int)= 0.00510804 Iteration 8 RMS(Cart)= 0.00000176 RMS(Int)= 0.00510932 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00510973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.013781 0.000025 -0.958753 2 8 0 -0.056256 -0.000032 2.552549 3 1 0 0.157365 -0.000020 1.575783 4 1 0 -1.018905 0.000027 2.538718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.512000 0.000000 3 H 2.538599 0.999853 0.000000 4 H 3.646744 0.962748 1.520149 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 542.0884574 4.5341973 4.4965865 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0101684768 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0092258572 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.59D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006779 0.000000 -0.009478 Rot= 1.000000 0.000000 0.000818 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.372802436 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000196586 -0.000000079 0.009614944 2 8 0.003151255 0.000000527 -0.021363711 3 1 -0.002857835 -0.000000406 0.012003212 4 1 -0.000096834 -0.000000042 -0.000254445 ------------------------------------------------------------------- Cartesian Forces: Max 0.021363711 RMS 0.007698175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011546153 RMS 0.005890820 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11546 R2 -0.03133 0.19009 R3 0.11159 0.08260 0.41027 R4 0.00386 -0.00441 -0.00264 0.55434 A1 0.03400 -0.00245 0.02759 0.01659 0.10403 A2 -0.01843 0.03223 -0.04496 -0.00807 -0.02374 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06342 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04492 0.10178 0.26401 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71714568D-04 EMin= 2.52774272D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01689473 RMS(Int)= 0.00012309 Iteration 2 RMS(Cart)= 0.00011875 RMS(Int)= 0.00002975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002975 Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001147 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63672 -0.01042 0.00000 0.00000 0.00000 6.63672 R2 4.79726 0.00080 0.00000 0.03611 0.03618 4.83343 R3 1.88945 -0.01155 0.00000 -0.03011 -0.03004 1.85940 R4 1.81933 0.00010 0.00000 0.00006 0.00006 1.81939 A1 1.77174 -0.00046 0.00000 0.00038 0.00038 1.77212 A2 2.86969 0.00027 0.00000 -0.01763 -0.01761 2.85208 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006656 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.031283 0.001800 NO RMS Displacement 0.016900 0.001200 NO Predicted change in Energy=-1.859048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.007032 0.000025 -0.960513 2 8 0 -0.056888 -0.000033 2.550905 3 1 0 0.165173 -0.000020 1.592337 4 1 0 -1.019333 0.000027 2.525567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.512000 0.000000 3 H 2.557743 0.983953 0.000000 4 H 3.634030 0.962778 1.507969 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 538.9592360 4.5349111 4.4970718 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0717840476 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0708422516 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008321 -0.000000 -0.002730 Rot= 1.000000 -0.000000 -0.000794 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.372990714 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000173494 -0.000000060 0.009270503 2 8 0.000138160 0.000000466 -0.009212278 3 1 0.000039429 -0.000000335 -0.000065287 4 1 -0.000004095 -0.000000071 0.000007062 ------------------------------------------------------------------- Cartesian Forces: Max 0.009270503 RMS 0.003773409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006261078 RMS 0.002875358 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 251 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= -1.88D-04 DEPred=-1.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.1432D-01 1.5065D-01 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11552 R2 -0.03100 0.18944 R3 0.11289 0.08218 0.41543 R4 0.00390 -0.00445 -0.00259 0.55433 A1 0.03414 -0.00254 0.02802 0.01659 0.10406 A2 -0.01917 0.03279 -0.04690 -0.00806 -0.02387 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06392 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04536 0.10168 0.27013 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22682839D-08 EMin= 2.52797613D-02 Quartic linear search produced a step of -0.00338. Iteration 1 RMS(Cart)= 0.00021474 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63672 -0.00626 -0.00000 0.00000 0.00000 6.63672 R2 4.83343 -0.00300 -0.00012 0.00016 0.00004 4.83347 R3 1.85940 -0.00287 0.00010 0.00000 0.00010 1.85950 R4 1.81939 0.00000 -0.00000 0.00000 0.00000 1.81939 A1 1.77212 0.00001 -0.00000 0.00002 0.00002 1.77213 A2 2.85208 -0.00119 0.00006 -0.00042 -0.00036 2.85172 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.664551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.512 -DE/DX = -0.0063 ! ! R2 R(1,3) 2.5577 -DE/DX = -0.003 ! ! R3 R(2,3) 0.984 -DE/DX = -0.0029 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5349 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.4122 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01485989 RMS(Int)= 0.01298388 Iteration 2 RMS(Cart)= 0.00006143 RMS(Int)= 0.01298384 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.01298384 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01298384 Iteration 1 RMS(Cart)= 0.00478272 RMS(Int)= 0.00419176 Iteration 2 RMS(Cart)= 0.00154268 RMS(Int)= 0.00462745 Iteration 3 RMS(Cart)= 0.00049802 RMS(Int)= 0.00492899 Iteration 4 RMS(Cart)= 0.00016082 RMS(Int)= 0.00503950 Iteration 5 RMS(Cart)= 0.00005193 RMS(Int)= 0.00507644 Iteration 6 RMS(Cart)= 0.00001677 RMS(Int)= 0.00508849 Iteration 7 RMS(Cart)= 0.00000542 RMS(Int)= 0.00509240 Iteration 8 RMS(Cart)= 0.00000175 RMS(Int)= 0.00509366 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00509407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.013359 0.000025 -0.981921 2 8 0 -0.058047 -0.000033 2.561360 3 1 0 0.161305 -0.000020 1.586794 4 1 0 -1.020634 0.000027 2.542063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.544000 0.000000 3 H 2.572972 0.998946 0.000000 4 H 3.672547 0.962780 1.519710 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 540.4130880 4.4527450 4.4163563 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8817689695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8808368421 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.61D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006782 0.000000 -0.009553 Rot= 1.000000 0.000000 0.000809 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.372250648 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000193415 -0.000000068 0.009332229 2 8 0.003221912 0.000000564 -0.021091863 3 1 -0.002933972 -0.000000446 0.012014031 4 1 -0.000094526 -0.000000050 -0.000254397 ------------------------------------------------------------------- Cartesian Forces: Max 0.021091863 RMS 0.007612457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011482717 RMS 0.005827933 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11552 R2 -0.03100 0.18944 R3 0.11289 0.08218 0.41543 R4 0.00390 -0.00445 -0.00259 0.55433 A1 0.03414 -0.00254 0.02802 0.01659 0.10406 A2 -0.01917 0.03279 -0.04690 -0.00806 -0.02387 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06392 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04495 0.10168 0.26926 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.70301934D-04 EMin= 2.52786257D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01712012 RMS(Int)= 0.00012803 Iteration 2 RMS(Cart)= 0.00012348 RMS(Int)= 0.00003110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003110 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001196 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.69719 -0.01024 0.00000 0.00000 0.00000 6.69719 R2 4.86221 0.00090 0.00000 0.03623 0.03630 4.89851 R3 1.88773 -0.01148 0.00000 -0.02992 -0.02985 1.85788 R4 1.81939 0.00010 0.00000 0.00006 0.00006 1.81945 A1 1.77214 -0.00046 0.00000 0.00038 0.00038 1.77252 A2 2.86267 0.00031 0.00000 -0.01804 -0.01801 2.84466 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.006699 0.000450 NO RMS Force 0.003719 0.000300 NO Maximum Displacement 0.031502 0.001800 NO RMS Displacement 0.017124 0.001200 NO Predicted change in Energy=-1.851927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.006517 0.000025 -0.983601 2 8 0 -0.058760 -0.000033 2.559798 3 1 0 0.169294 -0.000020 1.603465 4 1 0 -1.021067 0.000027 2.528635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.544000 0.000000 3 H 2.592181 0.983149 0.000000 4 H 3.659471 0.962811 1.507613 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 537.2452771 4.4534667 4.4168535 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.9434349171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9425036927 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.54D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008420 0.000000 -0.002611 Rot= 1.000000 -0.000000 -0.000790 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.372438233 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000171078 -0.000000055 0.009003298 2 8 0.000133932 0.000000472 -0.008948599 3 1 0.000041551 -0.000000343 -0.000061814 4 1 -0.000004405 -0.000000075 0.000007115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009003298 RMS 0.003665033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006086994 RMS 0.002794161 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 251 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= -1.88D-04 DEPred=-1.85D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.1432D-01 1.5100D-01 Trust test= 1.01D+00 RLast= 5.03D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.03062 0.18872 R3 0.11421 0.08180 0.42082 R4 0.00394 -0.00450 -0.00254 0.55433 A1 0.03429 -0.00263 0.02847 0.01659 0.10409 A2 -0.01993 0.03334 -0.04892 -0.00806 -0.02401 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06445 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04539 0.10158 0.27565 0.55510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50082587D-08 EMin= 2.52808727D-02 Quartic linear search produced a step of -0.00295. Iteration 1 RMS(Cart)= 0.00025075 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.69719 -0.00609 -0.00000 0.00000 0.00000 6.69719 R2 4.89851 -0.00291 -0.00011 0.00019 0.00008 4.89859 R3 1.85788 -0.00278 0.00009 0.00000 0.00009 1.85797 R4 1.81945 0.00000 -0.00000 0.00000 0.00000 1.81945 A1 1.77252 0.00001 -0.00000 0.00001 0.00001 1.77253 A2 2.84466 -0.00119 0.00005 -0.00047 -0.00041 2.84425 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-3.995369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.544 -DE/DX = -0.0061 ! ! R2 R(1,3) 2.5922 -DE/DX = -0.0029 ! ! R3 R(2,3) 0.9831 -DE/DX = -0.0028 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5579 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.9871 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01495678 RMS(Int)= 0.01297169 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.01297164 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.01297164 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01297164 Iteration 1 RMS(Cart)= 0.00480446 RMS(Int)= 0.00418007 Iteration 2 RMS(Cart)= 0.00154678 RMS(Int)= 0.00461415 Iteration 3 RMS(Cart)= 0.00049842 RMS(Int)= 0.00491397 Iteration 4 RMS(Cart)= 0.00016065 RMS(Int)= 0.00502365 Iteration 5 RMS(Cart)= 0.00005179 RMS(Int)= 0.00506023 Iteration 6 RMS(Cart)= 0.00001669 RMS(Int)= 0.00507214 Iteration 7 RMS(Cart)= 0.00000538 RMS(Int)= 0.00507600 Iteration 8 RMS(Cart)= 0.00000173 RMS(Int)= 0.00507724 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00507764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012878 0.000025 -1.005062 2 8 0 -0.059870 -0.000033 2.570197 3 1 0 0.165338 -0.000020 1.597864 4 1 0 -1.022361 0.000027 2.545298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.576000 0.000000 3 H 2.607387 0.998074 0.000000 4 H 3.698213 0.962813 1.519296 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 538.7057471 4.3734758 4.3382557 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.7557807959 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7548590740 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.63D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006796 -0.000000 -0.009633 Rot= 1.000000 0.000000 0.000800 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.371715017 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000189940 -0.000000061 0.009056260 2 8 0.003293435 0.000000579 -0.020818880 3 1 -0.003011583 -0.000000463 0.012016997 4 1 -0.000091912 -0.000000054 -0.000254378 ------------------------------------------------------------------- Cartesian Forces: Max 0.020818880 RMS 0.007527037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011417750 RMS 0.005765434 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.03062 0.18872 R3 0.11421 0.08180 0.42082 R4 0.00394 -0.00450 -0.00254 0.55433 A1 0.03429 -0.00263 0.02847 0.01659 0.10409 A2 -0.01993 0.03334 -0.04892 -0.00806 -0.02401 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06445 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04496 0.10158 0.27471 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68527166D-04 EMin= 2.52797817D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01733867 RMS(Int)= 0.00013291 Iteration 2 RMS(Cart)= 0.00012816 RMS(Int)= 0.00003240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003240 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001242 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.75766 -0.01005 0.00000 0.00000 0.00000 6.75766 R2 4.92725 0.00099 0.00000 0.03635 0.03642 4.96367 R3 1.88609 -0.01142 0.00000 -0.02972 -0.02965 1.85644 R4 1.81945 0.00010 0.00000 0.00006 0.00006 1.81951 A1 1.77253 -0.00046 0.00000 0.00038 0.00038 1.77292 A2 2.85548 0.00036 0.00000 -0.01843 -0.01840 2.83708 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.006739 0.000450 NO RMS Force 0.003734 0.000300 NO Maximum Displacement 0.031715 0.001800 NO RMS Displacement 0.017341 0.001200 NO Predicted change in Energy=-1.843004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.005949 0.000026 -1.006664 2 8 0 -0.060667 -0.000033 2.568715 3 1 0 0.173496 -0.000020 1.614647 4 1 0 -1.022794 0.000027 2.531600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.576000 0.000000 3 H 2.626660 0.982384 0.000000 4 H 3.684783 0.962843 1.507287 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 535.5053738 4.3742031 4.3387625 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8174519306 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8165311911 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.56D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008512 0.000000 -0.002496 Rot= 1.000000 -0.000000 -0.000785 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.371901740 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000168286 -0.000000056 0.008743049 2 8 0.000130874 0.000000454 -0.008693515 3 1 0.000041823 -0.000000326 -0.000056475 4 1 -0.000004411 -0.000000073 0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743049 RMS 0.003559829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005918063 RMS 0.002715336 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 251 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= -1.87D-04 DEPred=-1.84D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.1432D-01 1.5133D-01 Trust test= 1.01D+00 RLast= 5.04D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.03021 0.18795 R3 0.11552 0.08146 0.42632 R4 0.00398 -0.00455 -0.00248 0.55433 A1 0.03443 -0.00272 0.02892 0.01659 0.10412 A2 -0.02068 0.03388 -0.05097 -0.00806 -0.02415 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06500 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04542 0.10147 0.28130 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64665584D-08 EMin= 2.52819313D-02 Quartic linear search produced a step of -0.00243. Iteration 1 RMS(Cart)= 0.00027306 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.75766 -0.00592 -0.00000 0.00000 0.00000 6.75766 R2 4.96367 -0.00282 -0.00009 0.00020 0.00011 4.96378 R3 1.85644 -0.00269 0.00007 0.00000 0.00007 1.85651 R4 1.81951 0.00000 -0.00000 0.00000 0.00000 1.81951 A1 1.77292 0.00001 -0.00000 0.00001 0.00001 1.77292 A2 2.83708 -0.00118 0.00004 -0.00049 -0.00044 2.83664 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-3.826752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.576 -DE/DX = -0.0059 ! ! R2 R(1,3) 2.6267 -DE/DX = -0.0028 ! ! R3 R(2,3) 0.9824 -DE/DX = -0.0027 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5808 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.5529 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01505602 RMS(Int)= 0.01295893 Iteration 2 RMS(Cart)= 0.00006547 RMS(Int)= 0.01295889 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.01295889 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01295889 Iteration 1 RMS(Cart)= 0.00482642 RMS(Int)= 0.00416787 Iteration 2 RMS(Cart)= 0.00155079 RMS(Int)= 0.00460027 Iteration 3 RMS(Cart)= 0.00049874 RMS(Int)= 0.00489832 Iteration 4 RMS(Cart)= 0.00016045 RMS(Int)= 0.00500711 Iteration 5 RMS(Cart)= 0.00005162 RMS(Int)= 0.00504332 Iteration 6 RMS(Cart)= 0.00001661 RMS(Int)= 0.00505509 Iteration 7 RMS(Cart)= 0.00000534 RMS(Int)= 0.00505889 Iteration 8 RMS(Cart)= 0.00000172 RMS(Int)= 0.00506012 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00506051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012349 0.000026 -1.028183 2 8 0 -0.061723 -0.000033 2.579056 3 1 0 0.169440 -0.000020 1.608980 4 1 0 -1.024082 0.000027 2.548444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.608000 0.000000 3 H 2.641838 0.997239 0.000000 4 H 3.723769 0.962846 1.518911 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 536.9754754 4.2963084 4.2622067 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.6321185055 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6312070975 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.65D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006821 -0.000000 -0.009718 Rot= 1.000000 0.000000 0.000792 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.371195037 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000186150 -0.000000059 0.008788040 2 8 0.003365616 0.000000569 -0.020547373 3 1 -0.003090429 -0.000000455 0.012013785 4 1 -0.000089037 -0.000000055 -0.000254452 ------------------------------------------------------------------- Cartesian Forces: Max 0.020547373 RMS 0.007442785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011352624 RMS 0.005703989 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.03021 0.18795 R3 0.11552 0.08146 0.42632 R4 0.00398 -0.00455 -0.00248 0.55433 A1 0.03443 -0.00272 0.02892 0.01659 0.10412 A2 -0.02068 0.03388 -0.05097 -0.00806 -0.02415 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06500 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04498 0.10148 0.28029 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.66540474D-04 EMin= 2.52808857D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01754600 RMS(Int)= 0.00013762 Iteration 2 RMS(Cart)= 0.00013269 RMS(Int)= 0.00003361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003361 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001284 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.81813 -0.00987 0.00000 0.00000 0.00000 6.81813 R2 4.99235 0.00107 0.00000 0.03647 0.03654 5.02889 R3 1.88451 -0.01135 0.00000 -0.02952 -0.02945 1.85506 R4 1.81951 0.00010 0.00000 0.00006 0.00006 1.81957 A1 1.77293 -0.00046 0.00000 0.00039 0.00039 1.77332 A2 2.84816 0.00040 0.00000 -0.01879 -0.01876 2.82940 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006779 0.000450 NO RMS Force 0.003747 0.000300 NO Maximum Displacement 0.031921 0.001800 NO RMS Displacement 0.017547 0.001200 NO Predicted change in Energy=-1.833037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.005342 0.000026 -1.029712 2 8 0 -0.062602 -0.000033 2.577648 3 1 0 0.177753 -0.000021 1.625871 4 1 0 -1.024510 0.000027 2.534489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.608000 0.000000 3 H 2.661174 0.981657 0.000000 4 H 3.710003 0.962876 1.506991 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 533.7507428 4.2970378 4.2627202 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.6937667267 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6928563803 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008593 0.000001 -0.002386 Rot= 1.000000 -0.000000 -0.000779 -0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.371380813 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000165303 -0.000000059 0.008489127 2 8 0.000128364 0.000000424 -0.008446217 3 1 0.000041293 -0.000000297 -0.000049554 4 1 -0.000004354 -0.000000068 0.000006644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008489127 RMS 0.003457503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753800 RMS 0.002638673 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 251 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= -1.86D-04 DEPred=-1.83D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.1432D-01 1.5163D-01 Trust test= 1.01D+00 RLast= 5.05D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.02976 0.18712 R3 0.11684 0.08119 0.43188 R4 0.00402 -0.00459 -0.00243 0.55433 A1 0.03458 -0.00280 0.02937 0.01659 0.10416 A2 -0.02142 0.03441 -0.05304 -0.00806 -0.02428 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06556 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04545 0.10137 0.28703 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.76022718D-08 EMin= 2.52829294D-02 Quartic linear search produced a step of -0.00180. Iteration 1 RMS(Cart)= 0.00029377 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.81813 -0.00575 -0.00000 0.00000 0.00000 6.81813 R2 5.02889 -0.00273 -0.00007 0.00021 0.00014 5.02903 R3 1.85506 -0.00261 0.00005 0.00000 0.00005 1.85512 R4 1.81957 0.00000 -0.00000 0.00000 0.00000 1.81957 A1 1.77332 0.00001 -0.00000 0.00000 0.00000 1.77332 A2 2.82940 -0.00118 0.00003 -0.00050 -0.00047 2.82893 A3 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-3.575631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.608 -DE/DX = -0.0058 ! ! R2 R(1,3) 2.6612 -DE/DX = -0.0027 ! ! R3 R(2,3) 0.9817 -DE/DX = -0.0026 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6037 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.1126 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01515724 RMS(Int)= 0.01294566 Iteration 2 RMS(Cart)= 0.00006748 RMS(Int)= 0.01294562 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.01294562 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01294562 Iteration 1 RMS(Cart)= 0.00484853 RMS(Int)= 0.00415520 Iteration 2 RMS(Cart)= 0.00155471 RMS(Int)= 0.00458585 Iteration 3 RMS(Cart)= 0.00049900 RMS(Int)= 0.00488206 Iteration 4 RMS(Cart)= 0.00016021 RMS(Int)= 0.00498994 Iteration 5 RMS(Cart)= 0.00005144 RMS(Int)= 0.00502577 Iteration 6 RMS(Cart)= 0.00001652 RMS(Int)= 0.00503740 Iteration 7 RMS(Cart)= 0.00000530 RMS(Int)= 0.00504115 Iteration 8 RMS(Cart)= 0.00000170 RMS(Int)= 0.00504235 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00504274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011784 0.000026 -1.051289 2 8 0 -0.063603 -0.000033 2.587930 3 1 0 0.173596 -0.000020 1.620138 4 1 0 -1.025792 0.000027 2.551517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.640000 0.000000 3 H 2.676323 0.996436 0.000000 4 H 3.749237 0.962878 1.518552 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 535.2296163 4.2211660 4.1881357 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5107179062 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5098167153 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.67D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006849 -0.000000 -0.009805 Rot= 1.000000 0.000000 0.000785 0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.370690340 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000182220 -0.000000058 0.008525896 2 8 0.003437691 0.000000551 -0.020276887 3 1 -0.003169373 -0.000000438 0.012005505 4 1 -0.000086098 -0.000000055 -0.000254514 ------------------------------------------------------------------- Cartesian Forces: Max 0.020276887 RMS 0.007359479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011287258 RMS 0.005643392 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.02976 0.18712 R3 0.11684 0.08119 0.43188 R4 0.00402 -0.00459 -0.00243 0.55433 A1 0.03458 -0.00280 0.02937 0.01659 0.10416 A2 -0.02142 0.03441 -0.05304 -0.00806 -0.02428 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06556 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04499 0.10137 0.28595 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.64492207D-04 EMin= 2.52819327D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01775535 RMS(Int)= 0.00014239 Iteration 2 RMS(Cart)= 0.00013728 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003480 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001325 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.87860 -0.00968 0.00000 0.00000 0.00000 6.87860 R2 5.05752 0.00115 0.00000 0.03660 0.03667 5.09419 R3 1.88299 -0.01129 0.00000 -0.02932 -0.02925 1.85374 R4 1.81958 0.00010 0.00000 0.00006 0.00006 1.81963 A1 1.77333 -0.00046 0.00000 0.00039 0.00039 1.77372 A2 2.84074 0.00044 0.00000 -0.01915 -0.01912 2.82162 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.003759 0.000300 NO Maximum Displacement 0.032135 0.001800 NO RMS Displacement 0.017755 0.001200 NO Predicted change in Energy=-1.822772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.004701 0.000027 -1.052745 2 8 0 -0.064564 -0.000032 2.586595 3 1 0 0.182056 -0.000022 1.637143 4 1 0 -1.026209 0.000027 2.537304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.640000 0.000000 3 H 2.695729 0.980959 0.000000 4 H 3.735135 0.962908 1.506717 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 531.9846811 4.2218963 4.1886546 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5723353016 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5714352502 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008673 0.000001 -0.002280 Rot= 1.000000 -0.000000 -0.000772 -0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.370875142 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000162397 -0.000000061 0.008239204 2 8 0.000125170 0.000000401 -0.008202647 3 1 0.000041721 -0.000000275 -0.000043009 4 1 -0.000004494 -0.000000065 0.000006452 ------------------------------------------------------------------- Cartesian Forces: Max 0.008239204 RMS 0.003356754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005592085 RMS 0.002563211 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 251 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= -1.85D-04 DEPred=-1.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.1432D-01 1.5197D-01 Trust test= 1.01D+00 RLast= 5.07D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11555 R2 -0.02928 0.18622 R3 0.11818 0.08097 0.43757 R4 0.00406 -0.00464 -0.00239 0.55433 A1 0.03472 -0.00288 0.02982 0.01659 0.10419 A2 -0.02217 0.03492 -0.05516 -0.00805 -0.02442 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06614 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04547 0.10126 0.29289 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98826904D-08 EMin= 2.52838680D-02 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.00032529 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.87860 -0.00559 -0.00000 0.00000 0.00000 6.87860 R2 5.09419 -0.00264 -0.00004 0.00023 0.00019 5.09438 R3 1.85374 -0.00253 0.00003 0.00000 0.00004 1.85378 R4 1.81963 0.00000 -0.00000 0.00000 0.00000 1.81963 A1 1.77372 0.00001 -0.00000 -0.00000 -0.00000 1.77371 A2 2.82162 -0.00118 0.00002 -0.00053 -0.00051 2.82111 A3 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.960946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.64 -DE/DX = -0.0056 ! ! R2 R(1,3) 2.6957 -DE/DX = -0.0026 ! ! R3 R(2,3) 0.981 -DE/DX = -0.0025 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6266 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 161.6669 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01526049 RMS(Int)= 0.01293185 Iteration 2 RMS(Cart)= 0.00006948 RMS(Int)= 0.01293180 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.01293180 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01293180 Iteration 1 RMS(Cart)= 0.00487076 RMS(Int)= 0.00414204 Iteration 2 RMS(Cart)= 0.00155851 RMS(Int)= 0.00457088 Iteration 3 RMS(Cart)= 0.00049917 RMS(Int)= 0.00486518 Iteration 4 RMS(Cart)= 0.00015993 RMS(Int)= 0.00497212 Iteration 5 RMS(Cart)= 0.00005124 RMS(Int)= 0.00500757 Iteration 6 RMS(Cart)= 0.00001642 RMS(Int)= 0.00501904 Iteration 7 RMS(Cart)= 0.00000526 RMS(Int)= 0.00502273 Iteration 8 RMS(Cart)= 0.00000169 RMS(Int)= 0.00502391 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00502429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011177 0.000027 -1.074379 2 8 0 -0.065510 -0.000033 2.596820 3 1 0 0.177807 -0.000021 1.631347 4 1 0 -1.027490 0.000027 2.554510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.672000 0.000000 3 H 2.710852 0.995662 0.000000 4 H 3.774608 0.962910 1.518214 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 533.4674543 4.1479791 4.1159753 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.3915321474 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3906410704 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006871 -0.000001 -0.009889 Rot= 1.000000 0.000000 0.000776 0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.370200759 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000178385 -0.000000056 0.008267626 2 8 0.003508992 0.000000542 -0.020005018 3 1 -0.003247366 -0.000000431 0.011991782 4 1 -0.000083241 -0.000000056 -0.000254390 ------------------------------------------------------------------- Cartesian Forces: Max 0.020005018 RMS 0.007276212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011220472 RMS 0.005582917 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11555 R2 -0.02928 0.18622 R3 0.11818 0.08097 0.43757 R4 0.00406 -0.00464 -0.00239 0.55433 A1 0.03472 -0.00288 0.02982 0.01659 0.10419 A2 -0.02217 0.03492 -0.05516 -0.00805 -0.02442 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06614 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04499 0.10126 0.29174 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.62399055D-04 EMin= 2.52829245D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01798420 RMS(Int)= 0.00014754 Iteration 2 RMS(Cart)= 0.00014225 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003611 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001371 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93907 -0.00950 0.00000 0.00000 0.00000 6.93907 R2 5.12277 0.00123 0.00000 0.03675 0.03683 5.15960 R3 1.88153 -0.01122 0.00000 -0.02913 -0.02906 1.85247 R4 1.81964 0.00009 0.00000 0.00006 0.00006 1.81969 A1 1.77372 -0.00046 0.00000 0.00039 0.00039 1.77411 A2 2.83321 0.00049 0.00000 -0.01954 -0.01950 2.81371 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.032376 0.001800 NO RMS Displacement 0.017982 0.001200 NO Predicted change in Energy=-1.812278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.004011 0.000027 -1.075763 2 8 0 -0.066558 -0.000032 2.595559 3 1 0 0.186426 -0.000022 1.648479 4 1 0 -1.027895 0.000027 2.540021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.672000 0.000000 3 H 2.730342 0.980286 0.000000 4 H 3.760149 0.962940 1.506460 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 530.2006212 4.1487115 4.1165008 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.4531156407 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4522257780 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.61D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008764 0.000001 -0.002171 Rot= 1.000000 -0.000000 -0.000767 -0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.370384547 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000159705 -0.000000059 0.007991884 2 8 0.000120604 0.000000395 -0.007959822 3 1 0.000043974 -0.000000270 -0.000038560 4 1 -0.000004873 -0.000000066 0.000006499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007991884 RMS 0.003256692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005431480 RMS 0.002488291 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 251 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= -1.84D-04 DEPred=-1.81D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.1432D-01 1.5242D-01 Trust test= 1.01D+00 RLast= 5.08D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11555 R2 -0.02875 0.18523 R3 0.11958 0.08080 0.44352 R4 0.00409 -0.00469 -0.00234 0.55432 A1 0.03487 -0.00296 0.03030 0.01659 0.10422 A2 -0.02294 0.03542 -0.05735 -0.00805 -0.02457 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06675 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.04547 0.10115 0.29900 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.39901635D-08 EMin= 2.52847532D-02 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.00036949 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93907 -0.00543 -0.00000 0.00000 0.00000 6.93907 R2 5.15960 -0.00255 -0.00002 0.00026 0.00023 5.15983 R3 1.85247 -0.00244 0.00002 0.00000 0.00002 1.85249 R4 1.81969 0.00000 -0.00000 0.00000 0.00000 1.81969 A1 1.77411 0.00001 -0.00000 -0.00001 -0.00001 1.77410 A2 2.81371 -0.00117 0.00001 -0.00058 -0.00057 2.81314 A3 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-5.310726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.672 -DE/DX = -0.0054 ! ! R2 R(1,3) 2.7303 -DE/DX = -0.0026 ! ! R3 R(2,3) 0.9803 -DE/DX = -0.0024 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6493 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 161.2136 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01536615 RMS(Int)= 0.01291742 Iteration 2 RMS(Cart)= 0.00007148 RMS(Int)= 0.01291737 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.01291737 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01291737 Iteration 1 RMS(Cart)= 0.00489317 RMS(Int)= 0.00412832 Iteration 2 RMS(Cart)= 0.00156219 RMS(Int)= 0.00455528 Iteration 3 RMS(Cart)= 0.00049925 RMS(Int)= 0.00484759 Iteration 4 RMS(Cart)= 0.00015960 RMS(Int)= 0.00495356 Iteration 5 RMS(Cart)= 0.00005103 RMS(Int)= 0.00498860 Iteration 6 RMS(Cart)= 0.00001632 RMS(Int)= 0.00499992 Iteration 7 RMS(Cart)= 0.00000522 RMS(Int)= 0.00500355 Iteration 8 RMS(Cart)= 0.00000167 RMS(Int)= 0.00500471 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00500508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.010518 0.000027 -1.097450 2 8 0 -0.067450 -0.000033 2.605729 3 1 0 0.182095 -0.000021 1.642623 4 1 0 -1.029179 0.000027 2.557395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.704000 0.000000 3 H 2.745440 0.994910 0.000000 4 H 3.799850 0.962942 1.517891 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 531.6816247 4.0766837 4.0456634 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2745151357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2736340620 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.70D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006887 -0.000001 -0.009970 Rot= 1.000000 -0.000000 0.000768 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.369726194 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000174755 -0.000000051 0.008012753 2 8 0.003579479 0.000000548 -0.019730087 3 1 -0.003324280 -0.000000438 0.011971321 4 1 -0.000080443 -0.000000059 -0.000253987 ------------------------------------------------------------------- Cartesian Forces: Max 0.019730087 RMS 0.007192346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011151293 RMS 0.005522076 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11555 R2 -0.02875 0.18523 R3 0.11958 0.08080 0.44352 R4 0.00409 -0.00469 -0.00234 0.55432 A1 0.03487 -0.00296 0.03030 0.01659 0.10422 A2 -0.02294 0.03542 -0.05735 -0.00805 -0.02457 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06675 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04497 0.10115 0.29778 0.55511 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.60146806D-04 EMin= 2.52838651D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01823872 RMS(Int)= 0.00015323 Iteration 2 RMS(Cart)= 0.00014773 RMS(Int)= 0.00003762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003762 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001423 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99954 -0.00932 0.00000 0.00000 0.00000 6.99954 R2 5.18813 0.00130 0.00000 0.03694 0.03702 5.22515 R3 1.88011 -0.01115 0.00000 -0.02894 -0.02886 1.85124 R4 1.81970 0.00009 0.00000 0.00006 0.00006 1.81975 A1 1.77411 -0.00045 0.00000 0.00039 0.00039 1.77450 A2 2.82553 0.00053 0.00000 -0.01996 -0.01992 2.80561 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.003779 0.000300 NO Maximum Displacement 0.032648 0.001800 NO RMS Displacement 0.018235 0.001200 NO Predicted change in Energy=-1.800977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.003257 0.000027 -1.098756 2 8 0 -0.068592 -0.000033 2.604547 3 1 0 0.190889 -0.000022 1.659900 4 1 0 -1.029570 0.000028 2.542607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.704000 0.000000 3 H 2.765030 0.979637 0.000000 4 H 3.785004 0.962972 1.506217 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 528.3889156 4.0774207 4.0461974 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.3360486784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3351688898 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.63D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008871 0.000001 -0.002057 Rot= 1.000000 -0.000000 -0.000762 -0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.369908866 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000157171 -0.000000055 0.007748008 2 8 0.000115119 0.000000400 -0.007718665 3 1 0.000047362 -0.000000277 -0.000036057 4 1 -0.000005310 -0.000000069 0.000006713 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748008 RMS 0.003157676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005272588 RMS 0.002414184 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.80D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.1432D-01 1.5298D-01 Trust test= 1.01D+00 RLast= 5.10D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11556 R2 -0.02817 0.18413 R3 0.12105 0.08069 0.44983 R4 0.00414 -0.00474 -0.00228 0.55432 A1 0.03502 -0.00304 0.03080 0.01660 0.10426 A2 -0.02373 0.03592 -0.05965 -0.00805 -0.02472 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06740 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04545 0.10103 0.30544 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.93488037D-08 EMin= 2.52855889D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00041826 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99954 -0.00527 -0.00000 0.00000 0.00000 6.99955 R2 5.22515 -0.00247 -0.00001 0.00029 0.00028 5.22543 R3 1.85124 -0.00236 0.00000 0.00000 0.00001 1.85125 R4 1.81975 0.00000 -0.00000 0.00000 0.00000 1.81975 A1 1.77450 0.00001 -0.00000 -0.00002 -0.00002 1.77449 A2 2.80561 -0.00117 0.00000 -0.00064 -0.00063 2.80497 A3 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-7.337137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.704 -DE/DX = -0.0053 ! ! R2 R(1,3) 2.765 -DE/DX = -0.0025 ! ! R3 R(2,3) 0.9796 -DE/DX = -0.0024 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6716 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 160.7495 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01547461 RMS(Int)= 0.01290229 Iteration 2 RMS(Cart)= 0.00007347 RMS(Int)= 0.01290224 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.01290224 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01290224 Iteration 1 RMS(Cart)= 0.00491581 RMS(Int)= 0.00411396 Iteration 2 RMS(Cart)= 0.00156576 RMS(Int)= 0.00453895 Iteration 3 RMS(Cart)= 0.00049924 RMS(Int)= 0.00482919 Iteration 4 RMS(Cart)= 0.00015924 RMS(Int)= 0.00493414 Iteration 5 RMS(Cart)= 0.00005079 RMS(Int)= 0.00496876 Iteration 6 RMS(Cart)= 0.00001620 RMS(Int)= 0.00497992 Iteration 7 RMS(Cart)= 0.00000517 RMS(Int)= 0.00498349 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00498463 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.00498500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009791 0.000027 -1.120497 2 8 0 -0.069429 -0.000034 2.614663 3 1 0 0.186481 -0.000021 1.653983 4 1 0 -1.030859 0.000028 2.560148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.736000 0.000000 3 H 2.780101 0.994180 0.000000 4 H 3.824931 0.962974 1.517580 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 529.8648249 4.0072184 3.9771404 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1596095116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1587383230 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.72D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006903 -0.000001 -0.010049 Rot= 1.000000 -0.000000 0.000759 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.369266425 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000171287 -0.000000046 0.007762892 2 8 0.003649671 0.000000560 -0.019452668 3 1 -0.003400830 -0.000000450 0.011943120 4 1 -0.000077554 -0.000000064 -0.000253344 ------------------------------------------------------------------- Cartesian Forces: Max 0.019452668 RMS 0.007108048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011079841 RMS 0.005461028 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11556 R2 -0.02817 0.18413 R3 0.12105 0.08069 0.44983 R4 0.00414 -0.00474 -0.00228 0.55432 A1 0.03502 -0.00304 0.03080 0.01660 0.10426 A2 -0.02373 0.03592 -0.05965 -0.00805 -0.02472 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06740 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.04494 0.10104 0.30415 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.57606966D-04 EMin= 2.52847568D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851073 RMS(Int)= 0.00015933 Iteration 2 RMS(Cart)= 0.00015361 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003928 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00001262 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00001392 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001481 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06002 -0.00914 0.00000 0.00000 0.00000 7.06002 R2 5.25363 0.00137 0.00000 0.03714 0.03723 5.29085 R3 1.87873 -0.01108 0.00000 -0.02874 -0.02866 1.85007 R4 1.81976 0.00009 0.00000 0.00006 0.00006 1.81981 A1 1.77449 -0.00045 0.00000 0.00039 0.00039 1.77489 A2 2.81766 0.00057 0.00000 -0.02040 -0.02036 2.79729 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.003787 0.000300 NO Maximum Displacement 0.032941 0.001800 NO RMS Displacement 0.018505 0.001200 NO Predicted change in Energy=-1.788229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.002430 0.000028 -1.121723 2 8 0 -0.070671 -0.000033 2.613562 3 1 0 0.195460 -0.000022 1.671415 4 1 0 -1.031235 0.000028 2.545043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.736000 0.000000 3 H 2.799800 0.979013 0.000000 4 H 3.809676 0.963004 1.505990 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.5448569 4.0079611 3.9776837 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2210603049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2201904677 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.65D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008989 0.000001 -0.001938 Rot= 1.000000 0.000000 -0.000757 -0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.369447822 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000154614 -0.000000051 0.007510038 2 8 0.000109803 0.000000404 -0.007482826 3 1 0.000050397 -0.000000281 -0.000034147 4 1 -0.000005586 -0.000000072 0.000006935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510038 RMS 0.003060952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117430 RMS 0.002341805 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 251 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= -1.81D-04 DEPred=-1.79D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 3.1432D-01 1.5362D-01 Trust test= 1.01D+00 RLast= 5.12D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.02753 0.18295 R3 0.12257 0.08061 0.45652 R4 0.00418 -0.00479 -0.00222 0.55432 A1 0.03519 -0.00312 0.03133 0.01660 0.10429 A2 -0.02453 0.03641 -0.06205 -0.00805 -0.02488 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06808 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04541 0.10091 0.31225 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43474826D-08 EMin= 2.52863737D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00045956 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06002 -0.00512 0.00000 0.00000 0.00000 7.06002 R2 5.29085 -0.00238 0.00001 0.00032 0.00033 5.29118 R3 1.85007 -0.00227 -0.00001 0.00000 -0.00000 1.85006 R4 1.81981 0.00000 0.00000 0.00000 0.00000 1.81982 A1 1.77489 0.00001 0.00000 -0.00002 -0.00002 1.77486 A2 2.79729 -0.00116 -0.00000 -0.00068 -0.00069 2.79660 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-9.312861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.736 -DE/DX = -0.0051 ! ! R2 R(1,3) 2.7998 -DE/DX = -0.0024 ! ! R3 R(2,3) 0.979 -DE/DX = -0.0023 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6935 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 160.2731 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01558596 RMS(Int)= 0.01288642 Iteration 2 RMS(Cart)= 0.00007546 RMS(Int)= 0.01288636 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01288636 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01288636 Iteration 1 RMS(Cart)= 0.00493865 RMS(Int)= 0.00409894 Iteration 2 RMS(Cart)= 0.00156918 RMS(Int)= 0.00452185 Iteration 3 RMS(Cart)= 0.00049912 RMS(Int)= 0.00480994 Iteration 4 RMS(Cart)= 0.00015881 RMS(Int)= 0.00491383 Iteration 5 RMS(Cart)= 0.00005054 RMS(Int)= 0.00494802 Iteration 6 RMS(Cart)= 0.00001608 RMS(Int)= 0.00495901 Iteration 7 RMS(Cart)= 0.00000512 RMS(Int)= 0.00496252 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00496364 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00496399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.008995 0.000028 -1.143519 2 8 0 -0.071450 -0.000034 2.623622 3 1 0 0.190970 -0.000021 1.665432 4 1 0 -1.032531 0.000028 2.562761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.768000 0.000000 3 H 2.814839 0.993475 0.000000 4 H 3.849843 0.963007 1.517285 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 528.0157815 3.9395217 3.9103467 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0467460352 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0458846064 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.73D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006925 -0.000001 -0.010131 Rot= 1.000000 -0.000000 0.000750 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.368821021 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000167822 -0.000000043 0.007520608 2 8 0.003720212 0.000000563 -0.019175198 3 1 -0.003477987 -0.000000454 0.011907192 4 1 -0.000074404 -0.000000067 -0.000252603 ------------------------------------------------------------------- Cartesian Forces: Max 0.019175198 RMS 0.007024142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011007252 RMS 0.005400446 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11554 R2 -0.02753 0.18295 R3 0.12257 0.08061 0.45652 R4 0.00418 -0.00479 -0.00222 0.55432 A1 0.03519 -0.00312 0.03133 0.01660 0.10429 A2 -0.02453 0.03641 -0.06205 -0.00805 -0.02488 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06808 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04488 0.10091 0.31087 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.54723646D-04 EMin= 2.52855967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01878287 RMS(Int)= 0.00016553 Iteration 2 RMS(Cart)= 0.00015958 RMS(Int)= 0.00004095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004095 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00001311 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001538 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12049 -0.00896 0.00000 0.00000 0.00000 7.12049 R2 5.31928 0.00144 0.00000 0.03735 0.03743 5.35671 R3 1.87739 -0.01101 0.00000 -0.02854 -0.02845 1.84894 R4 1.81982 0.00009 0.00000 0.00006 0.00006 1.81988 A1 1.77487 -0.00045 0.00000 0.00039 0.00039 1.77526 A2 2.80958 0.00062 0.00000 -0.02085 -0.02080 2.78878 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.003793 0.000300 NO Maximum Displacement 0.033234 0.001800 NO RMS Displacement 0.018775 0.001200 NO Predicted change in Energy=-1.773766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.001535 0.000028 -1.144664 2 8 0 -0.072795 -0.000033 2.622602 3 1 0 0.200130 -0.000023 1.683019 4 1 0 -1.032886 0.000028 2.547341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.768000 0.000000 3 H 2.834649 0.978419 0.000000 4 H 3.834179 0.963037 1.505783 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 524.6728268 3.9402690 3.9108983 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1080722825 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1072122666 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.66D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009107 0.000001 -0.001820 Rot= 1.000000 0.000000 -0.000752 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.369000969 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000151836 -0.000000050 0.007280468 2 8 0.000105660 0.000000393 -0.007256118 3 1 0.000051756 -0.000000271 -0.000031355 4 1 -0.000005580 -0.000000072 0.000007005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007280468 RMS 0.002967805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968063 RMS 0.002272092 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 251 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-04 DEPred=-1.77D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 3.1432D-01 1.5425D-01 Trust test= 1.01D+00 RLast= 5.14D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11551 R2 -0.02685 0.18169 R3 0.12412 0.08057 0.46348 R4 0.00422 -0.00485 -0.00216 0.55432 A1 0.03535 -0.00320 0.03187 0.01660 0.10433 A2 -0.02533 0.03688 -0.06451 -0.00805 -0.02505 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06879 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04535 0.10079 0.31935 0.55512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.72961303D-08 EMin= 2.52871020D-02 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00048485 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12049 -0.00497 0.00000 0.00000 0.00000 7.12049 R2 5.35671 -0.00230 0.00002 0.00034 0.00036 5.35707 R3 1.84894 -0.00219 -0.00002 0.00000 -0.00001 1.84893 R4 1.81988 0.00000 0.00000 0.00000 0.00000 1.81988 A1 1.77526 0.00001 0.00000 -0.00003 -0.00003 1.77524 A2 2.78878 -0.00116 -0.00001 -0.00071 -0.00072 2.78806 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.050586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.768 -DE/DX = -0.005 ! ! R2 R(1,3) 2.8346 -DE/DX = -0.0023 ! ! R3 R(2,3) 0.9784 -DE/DX = -0.0022 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.715 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 159.7853 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01569986 RMS(Int)= 0.01286983 Iteration 2 RMS(Cart)= 0.00007744 RMS(Int)= 0.01286977 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01286977 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01286977 Iteration 1 RMS(Cart)= 0.00496160 RMS(Int)= 0.00408327 Iteration 2 RMS(Cart)= 0.00157243 RMS(Int)= 0.00450403 Iteration 3 RMS(Cart)= 0.00049889 RMS(Int)= 0.00478988 Iteration 4 RMS(Cart)= 0.00015834 RMS(Int)= 0.00489268 Iteration 5 RMS(Cart)= 0.00005026 RMS(Int)= 0.00492642 Iteration 6 RMS(Cart)= 0.00001595 RMS(Int)= 0.00493723 Iteration 7 RMS(Cart)= 0.00000506 RMS(Int)= 0.00494068 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00494177 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00494212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.008140 0.000028 -1.166519 2 8 0 -0.073509 -0.000034 2.632603 3 1 0 0.195545 -0.000022 1.676961 4 1 0 -1.034191 0.000028 2.565252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.800000 0.000000 3 H 2.849649 0.992795 0.000000 4 H 3.874606 0.963040 1.517008 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.1412351 3.8735316 3.8452224 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.9358514570 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9349996560 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.75D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.006959 -0.000001 -0.010218 Rot= 1.000000 -0.000000 0.000742 0.000000 Ang= -0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.368389382 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000164175 -0.000000042 0.007287773 2 8 0.003791410 0.000000547 -0.018900502 3 1 -0.003556313 -0.000000439 0.011864649 4 1 -0.000070922 -0.000000067 -0.000251920 ------------------------------------------------------------------- Cartesian Forces: Max 0.018900502 RMS 0.006941590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010935010 RMS 0.005341096 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11551 R2 -0.02685 0.18169 R3 0.12412 0.08057 0.46348 R4 0.00422 -0.00485 -0.00216 0.55432 A1 0.03535 -0.00320 0.03187 0.01660 0.10433 A2 -0.02533 0.03688 -0.06451 -0.00805 -0.02505 A3 -0.00271 -0.00212 -0.00161 0.00083 0.00064 A2 A3 A2 0.06879 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04481 0.10080 0.31787 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51546272D-04 EMin= 2.52863794D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01903838 RMS(Int)= 0.00017150 Iteration 2 RMS(Cart)= 0.00016532 RMS(Int)= 0.00004249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004249 Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001590 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18096 -0.00879 0.00000 0.00000 -0.00000 7.18096 R2 5.38506 0.00149 0.00000 0.03754 0.03763 5.42269 R3 1.87611 -0.01094 0.00000 -0.02832 -0.02823 1.84788 R4 1.81988 0.00009 0.00000 0.00006 0.00006 1.81994 A1 1.77524 -0.00045 0.00000 0.00039 0.00039 1.77564 A2 2.80134 0.00066 0.00000 -0.02126 -0.02121 2.78013 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.006978 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.033512 0.001800 NO RMS Displacement 0.019028 0.001200 NO Predicted change in Energy=-1.757847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000591 0.000029 -1.167590 2 8 0 -0.074957 -0.000033 2.631659 3 1 0 0.204868 -0.000024 1.694695 4 1 0 -1.034518 0.000028 2.549533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.800000 0.000000 3 H 2.869565 0.977856 0.000000 4 H 3.858556 0.963070 1.505598 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 522.7848809 3.8742798 3.8457793 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.9970151948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9961648633 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009212 0.000001 -0.001708 Rot= 1.000000 0.000000 -0.000746 -0.000000 Ang= 0.09 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.368567742 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000148759 -0.000000052 0.007060277 2 8 0.000103010 0.000000367 -0.007040225 3 1 0.000051093 -0.000000248 -0.000026894 4 1 -0.000005343 -0.000000067 0.000006842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060277 RMS 0.002878779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004825345 RMS 0.002205441 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 251 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= -1.78D-04 DEPred=-1.76D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.1432D-01 1.5483D-01 Trust test= 1.01D+00 RLast= 5.16D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11546 R2 -0.02614 0.18038 R3 0.12568 0.08058 0.47057 R4 0.00427 -0.00490 -0.00210 0.55432 A1 0.03551 -0.00327 0.03241 0.01660 0.10437 A2 -0.02612 0.03733 -0.06699 -0.00805 -0.02521 A3 -0.00271 -0.00211 -0.00161 0.00083 0.00064 A2 A3 A2 0.06950 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04530 0.10067 0.32663 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.78479997D-08 EMin= 2.52877678D-02 Quartic linear search produced a step of 0.00108. Iteration 1 RMS(Cart)= 0.00049518 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18096 -0.00483 -0.00000 0.00000 0.00000 7.18096 R2 5.42269 -0.00223 0.00004 0.00035 0.00039 5.42308 R3 1.84788 -0.00212 -0.00003 0.00000 -0.00003 1.84785 R4 1.81994 0.00000 0.00000 0.00000 0.00000 1.81994 A1 1.77564 0.00001 0.00000 -0.00003 -0.00003 1.77561 A2 2.78013 -0.00115 -0.00002 -0.00071 -0.00073 2.77940 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.079075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.8 -DE/DX = -0.0048 ! ! R2 R(1,3) 2.8696 -DE/DX = -0.0022 ! ! R3 R(2,3) 0.9779 -DE/DX = -0.0021 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7364 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 159.2895 -DE/DX = -0.0012 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01581568 RMS(Int)= 0.01285261 Iteration 2 RMS(Cart)= 0.00007938 RMS(Int)= 0.01285254 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.01285254 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01285254 Iteration 1 RMS(Cart)= 0.00498451 RMS(Int)= 0.00406704 Iteration 2 RMS(Cart)= 0.00157549 RMS(Int)= 0.00448558 Iteration 3 RMS(Cart)= 0.00049855 RMS(Int)= 0.00476911 Iteration 4 RMS(Cart)= 0.00015782 RMS(Int)= 0.00487078 Iteration 5 RMS(Cart)= 0.00004996 RMS(Int)= 0.00490406 Iteration 6 RMS(Cart)= 0.00001582 RMS(Int)= 0.00491470 Iteration 7 RMS(Cart)= 0.00000501 RMS(Int)= 0.00491808 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00491915 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00491949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.007241 0.000028 -1.189507 2 8 0 -0.075602 -0.000034 2.641597 3 1 0 0.200178 -0.000022 1.688554 4 1 0 -1.035832 0.000028 2.567653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.832000 0.000000 3 H 2.884521 0.992142 0.000000 4 H 3.899263 0.963073 1.516752 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 524.2529123 3.8091865 3.7817089 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.8268602741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8260179617 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.76D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007002 -0.000001 -0.010310 Rot= 1.000000 -0.000000 0.000735 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.367970885 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000160290 -0.000000043 0.007064490 2 8 0.003862938 0.000000513 -0.018630092 3 1 -0.003635451 -0.000000406 0.011816951 4 1 -0.000067196 -0.000000064 -0.000251348 ------------------------------------------------------------------- Cartesian Forces: Max 0.018630092 RMS 0.006860879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010863969 RMS 0.005283340 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11546 R2 -0.02614 0.18038 R3 0.12568 0.08058 0.47057 R4 0.00427 -0.00490 -0.00210 0.55432 A1 0.03551 -0.00327 0.03241 0.01660 0.10437 A2 -0.02612 0.03733 -0.06699 -0.00805 -0.02521 A3 -0.00271 -0.00211 -0.00161 0.00083 0.00064 A2 A3 A2 0.06950 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04474 0.10068 0.32504 0.55513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48195710D-04 EMin= 2.52870994D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01927188 RMS(Int)= 0.00017710 Iteration 2 RMS(Cart)= 0.00017073 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004384 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001634 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.24143 -0.00862 0.00000 0.00000 -0.00000 7.24143 R2 5.45095 0.00155 0.00000 0.03773 0.03783 5.48878 R3 1.87488 -0.01086 0.00000 -0.02810 -0.02801 1.84687 R4 1.81994 0.00009 0.00000 0.00006 0.00006 1.82000 A1 1.77562 -0.00045 0.00000 0.00040 0.00040 1.77601 A2 2.79298 0.00071 0.00000 -0.02163 -0.02158 2.77140 A3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.033772 0.001800 NO RMS Displacement 0.019259 0.001200 NO Predicted change in Energy=-1.741082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000382 0.000029 -1.190509 2 8 0 -0.077148 -0.000032 2.640722 3 1 0 0.209638 -0.000024 1.706425 4 1 0 -1.036124 0.000027 2.551658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.832000 0.000000 3 H 2.904537 0.977321 0.000000 4 H 3.882856 0.963102 1.505437 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 520.8943674 3.8099318 3.7822675 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.8878376216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8869968301 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.69D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009300 0.000001 -0.001607 Rot= 1.000000 0.000000 -0.000739 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.368147581 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000145520 -0.000000056 0.006848575 2 8 0.000101214 0.000000333 -0.006833765 3 1 0.000049375 -0.000000217 -0.000021340 4 1 -0.000005070 -0.000000060 0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848575 RMS 0.002793411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004688518 RMS 0.002141518 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 251 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= -1.77D-04 DEPred=-1.74D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 3.1432D-01 1.5534D-01 Trust test= 1.01D+00 RLast= 5.18D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11541 R2 -0.02541 0.17904 R3 0.12723 0.08062 0.47771 R4 0.00430 -0.00495 -0.00205 0.55432 A1 0.03567 -0.00334 0.03295 0.01660 0.10440 A2 -0.02689 0.03774 -0.06947 -0.00805 -0.02537 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.07022 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04524 0.10056 0.33402 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.73343825D-08 EMin= 2.52883684D-02 Quartic linear search produced a step of 0.00160. Iteration 1 RMS(Cart)= 0.00049987 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.24143 -0.00469 -0.00000 0.00000 0.00000 7.24143 R2 5.48878 -0.00215 0.00006 0.00035 0.00041 5.48919 R3 1.84687 -0.00205 -0.00004 0.00000 -0.00004 1.84683 R4 1.82000 0.00000 0.00000 0.00000 0.00000 1.82000 A1 1.77601 0.00001 0.00000 -0.00003 -0.00003 1.77598 A2 2.77140 -0.00114 -0.00003 -0.00070 -0.00073 2.77067 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.076342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.832 -DE/DX = -0.0047 ! ! R2 R(1,3) 2.9045 -DE/DX = -0.0022 ! ! R3 R(2,3) 0.9773 -DE/DX = -0.002 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.758 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 158.7894 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01593281 RMS(Int)= 0.01283483 Iteration 2 RMS(Cart)= 0.00008129 RMS(Int)= 0.01283476 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.01283476 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01283476 Iteration 1 RMS(Cart)= 0.00500725 RMS(Int)= 0.00405035 Iteration 2 RMS(Cart)= 0.00157832 RMS(Int)= 0.00446659 Iteration 3 RMS(Cart)= 0.00049809 RMS(Int)= 0.00474774 Iteration 4 RMS(Cart)= 0.00015725 RMS(Int)= 0.00484827 Iteration 5 RMS(Cart)= 0.00004965 RMS(Int)= 0.00488107 Iteration 6 RMS(Cart)= 0.00001568 RMS(Int)= 0.00489154 Iteration 7 RMS(Cart)= 0.00000495 RMS(Int)= 0.00489485 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00489590 Iteration 9 RMS(Cart)= 0.00000049 RMS(Int)= 0.00489623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.006314 0.000029 -1.212489 2 8 0 -0.077722 -0.000033 2.650597 3 1 0 0.204840 -0.000023 1.700198 4 1 0 -1.037448 0.000028 2.569992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.864000 0.000000 3 H 2.919444 0.991514 0.000000 4 H 3.923850 0.963105 1.516517 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 522.3614370 3.7464285 3.7197500 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.7197214428 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7188884723 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.78D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007050 -0.000001 -0.010403 Rot= 1.000000 -0.000000 0.000727 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.367565024 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000156308 -0.000000046 0.006849330 2 8 0.003933944 0.000000470 -0.018363456 3 1 -0.003714243 -0.000000365 0.011764940 4 1 -0.000063392 -0.000000059 -0.000250814 ------------------------------------------------------------------- Cartesian Forces: Max 0.018363456 RMS 0.006781756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010793850 RMS 0.005226941 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11541 R2 -0.02541 0.17904 R3 0.12723 0.08062 0.47771 R4 0.00430 -0.00495 -0.00205 0.55432 A1 0.03567 -0.00334 0.03295 0.01660 0.10440 A2 -0.02689 0.03774 -0.06947 -0.00805 -0.02537 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.07022 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04467 0.10057 0.33233 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.44780619D-04 EMin= 2.52877549D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01949193 RMS(Int)= 0.00018247 Iteration 2 RMS(Cart)= 0.00017594 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004504 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001673 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.30190 -0.00845 0.00000 0.00000 -0.00000 7.30190 R2 5.51695 0.00159 0.00000 0.03792 0.03802 5.55497 R3 1.87369 -0.01079 0.00000 -0.02788 -0.02779 1.84590 R4 1.82001 0.00008 0.00000 0.00006 0.00006 1.82006 A1 1.77599 -0.00045 0.00000 0.00040 0.00040 1.77639 A2 2.78455 0.00075 0.00000 -0.02198 -0.02193 2.76263 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.034025 0.001800 NO RMS Displacement 0.019477 0.001200 NO Predicted change in Energy=-1.724008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.001374 0.000030 -1.213427 2 8 0 -0.079364 -0.000032 2.649786 3 1 0 0.214420 -0.000025 1.718203 4 1 0 -1.037698 0.000027 2.553735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.864000 0.000000 3 H 2.939561 0.976809 0.000000 4 H 3.907106 0.963135 1.505295 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 519.0091357 3.7471680 3.7203079 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.7805027655 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7796713614 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.71D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009379 0.000002 -0.001513 Rot= 1.000000 0.000000 -0.000731 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.367740026 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000142380 -0.000000059 0.006643442 2 8 0.000099102 0.000000303 -0.006633634 3 1 0.000048233 -0.000000190 -0.000016066 4 1 -0.000004955 -0.000000054 0.000006258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006643442 RMS 0.002710676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555938 RMS 0.002079584 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 251 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= -1.75D-04 DEPred=-1.72D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 3.1432D-01 1.5583D-01 Trust test= 1.02D+00 RLast= 5.19D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11536 R2 -0.02466 0.17767 R3 0.12878 0.08071 0.48494 R4 0.00434 -0.00500 -0.00201 0.55431 A1 0.03582 -0.00341 0.03349 0.01660 0.10444 A2 -0.02765 0.03813 -0.07196 -0.00805 -0.02554 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.07095 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04517 0.10045 0.34155 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.77078349D-08 EMin= 2.52889058D-02 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00051065 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.30190 -0.00456 -0.00000 0.00000 0.00000 7.30190 R2 5.55497 -0.00208 0.00008 0.00036 0.00044 5.55541 R3 1.84590 -0.00198 -0.00006 0.00000 -0.00005 1.84585 R4 1.82006 0.00000 0.00000 0.00000 0.00000 1.82006 A1 1.77639 0.00001 0.00000 -0.00003 -0.00003 1.77636 A2 2.76263 -0.00113 -0.00005 -0.00069 -0.00074 2.76189 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.124500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.864 -DE/DX = -0.0046 ! ! R2 R(1,3) 2.9396 -DE/DX = -0.0021 ! ! R3 R(2,3) 0.9768 -DE/DX = -0.002 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7798 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 158.2869 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01605099 RMS(Int)= 0.01281654 Iteration 2 RMS(Cart)= 0.00008317 RMS(Int)= 0.01281647 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.01281647 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01281647 Iteration 1 RMS(Cart)= 0.00502974 RMS(Int)= 0.00403321 Iteration 2 RMS(Cart)= 0.00158093 RMS(Int)= 0.00444710 Iteration 3 RMS(Cart)= 0.00049751 RMS(Int)= 0.00472583 Iteration 4 RMS(Cart)= 0.00015663 RMS(Int)= 0.00482518 Iteration 5 RMS(Cart)= 0.00004931 RMS(Int)= 0.00485751 Iteration 6 RMS(Cart)= 0.00001553 RMS(Int)= 0.00486779 Iteration 7 RMS(Cart)= 0.00000489 RMS(Int)= 0.00487103 Iteration 8 RMS(Cart)= 0.00000154 RMS(Int)= 0.00487206 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00487238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.005364 0.000029 -1.235469 2 8 0 -0.079866 -0.000033 2.659599 3 1 0 0.209522 -0.000024 1.711890 4 1 0 -1.039037 0.000027 2.572276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.896000 0.000000 3 H 2.954421 0.990907 0.000000 4 H 3.948379 0.963138 1.516299 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 520.4712683 3.6852042 3.6592945 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.6143968284 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6135730447 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007093 -0.000001 -0.010494 Rot= 1.000000 -0.000000 0.000719 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.367171457 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000152466 -0.000000048 0.006640375 2 8 0.004003486 0.000000433 -0.018098668 3 1 -0.003791366 -0.000000330 0.011708469 4 1 -0.000059654 -0.000000055 -0.000250176 ------------------------------------------------------------------- Cartesian Forces: Max 0.018098668 RMS 0.006703459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010723528 RMS 0.005171264 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11536 R2 -0.02466 0.17767 R3 0.12878 0.08071 0.48494 R4 0.00434 -0.00500 -0.00201 0.55431 A1 0.03582 -0.00341 0.03349 0.01660 0.10444 A2 -0.02765 0.03813 -0.07196 -0.00805 -0.02554 A3 -0.00271 -0.00211 -0.00162 0.00083 0.00064 A2 A3 A2 0.07095 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04458 0.10046 0.33974 0.55514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.41340168D-04 EMin= 2.52883480D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01971544 RMS(Int)= 0.00018795 Iteration 2 RMS(Cart)= 0.00018126 RMS(Int)= 0.00004625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004625 Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001711 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36237 -0.00829 0.00000 0.00000 -0.00000 7.36237 R2 5.58305 0.00164 0.00000 0.03812 0.03822 5.62127 R3 1.87254 -0.01072 0.00000 -0.02767 -0.02757 1.84497 R4 1.82007 0.00008 0.00000 0.00005 0.00005 1.82012 A1 1.77637 -0.00044 0.00000 0.00040 0.00040 1.77677 A2 2.77607 0.00079 0.00000 -0.02232 -0.02226 2.75381 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007057 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.034288 0.001800 NO RMS Displacement 0.019699 0.001200 NO Predicted change in Energy=-1.706811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.002389 0.000030 -1.236345 2 8 0 -0.081606 -0.000031 2.658850 3 1 0 0.219218 -0.000026 1.730035 4 1 0 -1.039239 0.000027 2.555757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.896000 0.000000 3 H 2.974646 0.976315 0.000000 4 H 3.931297 0.963167 1.505168 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 517.1283960 3.6859375 3.6598511 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.6749789357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6741567574 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.72D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009458 0.000001 -0.001421 Rot= 1.000000 0.000000 -0.000723 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.367344745 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000139544 -0.000000060 0.006443248 2 8 0.000095683 0.000000284 -0.006437029 3 1 0.000048943 -0.000000174 -0.000012416 4 1 -0.000005083 -0.000000051 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443248 RMS 0.002629671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426165 RMS 0.002018987 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 251 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= -1.73D-04 DEPred=-1.71D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 3.1432D-01 1.5637D-01 Trust test= 1.02D+00 RLast= 5.21D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11532 R2 -0.02389 0.17624 R3 0.13038 0.08084 0.49238 R4 0.00437 -0.00505 -0.00197 0.55431 A1 0.03597 -0.00347 0.03404 0.01660 0.10448 A2 -0.02840 0.03850 -0.07449 -0.00806 -0.02570 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.07170 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04508 0.10035 0.34932 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.02674040D-08 EMin= 2.52893850D-02 Quartic linear search produced a step of 0.00259. Iteration 1 RMS(Cart)= 0.00053402 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36237 -0.00443 -0.00000 0.00000 0.00000 7.36237 R2 5.62127 -0.00201 0.00010 0.00038 0.00048 5.62174 R3 1.84497 -0.00191 -0.00007 0.00000 -0.00007 1.84490 R4 1.82012 0.00000 0.00000 0.00000 0.00000 1.82012 A1 1.77677 0.00001 0.00000 -0.00003 -0.00003 1.77674 A2 2.75381 -0.00113 -0.00006 -0.00071 -0.00077 2.75304 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.273091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.896 -DE/DX = -0.0044 ! ! R2 R(1,3) 2.9746 -DE/DX = -0.002 ! ! R3 R(2,3) 0.9763 -DE/DX = -0.0019 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8016 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 157.7816 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01617031 RMS(Int)= 0.01279769 Iteration 2 RMS(Cart)= 0.00008499 RMS(Int)= 0.01279762 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.01279762 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01279762 Iteration 1 RMS(Cart)= 0.00505198 RMS(Int)= 0.00401560 Iteration 2 RMS(Cart)= 0.00158329 RMS(Int)= 0.00442708 Iteration 3 RMS(Cart)= 0.00049682 RMS(Int)= 0.00470332 Iteration 4 RMS(Cart)= 0.00015596 RMS(Int)= 0.00480148 Iteration 5 RMS(Cart)= 0.00004896 RMS(Int)= 0.00483332 Iteration 6 RMS(Cart)= 0.00001537 RMS(Int)= 0.00484342 Iteration 7 RMS(Cart)= 0.00000483 RMS(Int)= 0.00484660 Iteration 8 RMS(Cart)= 0.00000152 RMS(Int)= 0.00484760 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.00484791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.004386 0.000030 -1.258445 2 8 0 -0.082036 -0.000033 2.668604 3 1 0 0.214232 -0.000025 1.723643 4 1 0 -1.040598 0.000027 2.574494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.928000 0.000000 3 H 2.989461 0.990317 0.000000 4 H 3.972834 0.963170 1.516095 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 518.5796728 3.6254654 3.6002953 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.5108532045 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5100384439 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007130 -0.000001 -0.010580 Rot= 1.000000 -0.000000 0.000710 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366789952 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000148916 -0.000000049 0.006436493 2 8 0.004071048 0.000000407 -0.017833779 3 1 -0.003866104 -0.000000305 0.011646603 4 1 -0.000056029 -0.000000053 -0.000249318 ------------------------------------------------------------------- Cartesian Forces: Max 0.017833779 RMS 0.006625224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010651821 RMS 0.005115692 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11532 R2 -0.02389 0.17624 R3 0.13038 0.08084 0.49238 R4 0.00437 -0.00505 -0.00197 0.55431 A1 0.03597 -0.00347 0.03404 0.01660 0.10448 A2 -0.02840 0.03850 -0.07449 -0.00806 -0.02570 A3 -0.00272 -0.00211 -0.00163 0.00083 0.00064 A2 A3 A2 0.07170 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04448 0.10036 0.34741 0.55515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.37822448D-04 EMin= 2.52888830D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01995562 RMS(Int)= 0.00019384 Iteration 2 RMS(Cart)= 0.00018696 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004758 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001754 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42284 -0.00812 0.00000 0.00000 -0.00000 7.42284 R2 5.64926 0.00168 0.00000 0.03834 0.03845 5.68771 R3 1.87143 -0.01065 0.00000 -0.02746 -0.02736 1.84407 R4 1.82013 0.00008 0.00000 0.00005 0.00005 1.82018 A1 1.77675 -0.00044 0.00000 0.00040 0.00040 1.77715 A2 2.76752 0.00083 0.00000 -0.02268 -0.02263 2.74490 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007080 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.034575 0.001800 NO RMS Displacement 0.019936 0.001200 NO Predicted change in Energy=-1.689221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.003438 0.000031 -1.259257 2 8 0 -0.083879 -0.000031 2.667919 3 1 0 0.224051 -0.000026 1.741939 4 1 0 -1.040751 0.000027 2.557697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.928000 0.000000 3 H 3.009806 0.975838 0.000000 4 H 3.955396 0.963199 1.505053 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 515.2452830 3.6261934 3.6008514 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.5712274468 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5704143234 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.73D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009547 0.000001 -0.001328 Rot= 1.000000 0.000000 -0.000716 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366961471 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000137015 -0.000000058 0.006247733 2 8 0.000090843 0.000000277 -0.006243264 3 1 0.000051531 -0.000000168 -0.000010835 4 1 -0.000005359 -0.000000050 0.000006366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247733 RMS 0.002550202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004298903 RMS 0.001959589 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 251 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= -1.72D-04 DEPred=-1.69D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 3.1432D-01 1.5700D-01 Trust test= 1.02D+00 RLast= 5.23D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11529 R2 -0.02309 0.17473 R3 0.13205 0.08101 0.50020 R4 0.00441 -0.00510 -0.00192 0.55431 A1 0.03614 -0.00354 0.03461 0.01660 0.10452 A2 -0.02917 0.03884 -0.07712 -0.00806 -0.02588 A3 -0.00272 -0.00211 -0.00164 0.00083 0.00064 A2 A3 A2 0.07247 A3 -0.00159 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04496 0.10024 0.35748 0.55516 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.48681331D-08 EMin= 2.52898108D-02 Quartic linear search produced a step of 0.00297. Iteration 1 RMS(Cart)= 0.00056674 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42284 -0.00430 -0.00000 0.00000 0.00000 7.42284 R2 5.68771 -0.00194 0.00011 0.00040 0.00052 5.68823 R3 1.84407 -0.00184 -0.00008 0.00000 -0.00008 1.84399 R4 1.82018 0.00000 0.00000 0.00000 0.00000 1.82018 A1 1.77715 0.00001 0.00000 -0.00004 -0.00003 1.77712 A2 2.74490 -0.00112 -0.00007 -0.00074 -0.00081 2.74409 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.509167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.928 -DE/DX = -0.0043 ! ! R2 R(1,3) 3.0098 -DE/DX = -0.0019 ! ! R3 R(2,3) 0.9758 -DE/DX = -0.0018 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8234 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 157.271 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01629111 RMS(Int)= 0.01277822 Iteration 2 RMS(Cart)= 0.00008678 RMS(Int)= 0.01277814 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.01277814 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01277814 Iteration 1 RMS(Cart)= 0.00507401 RMS(Int)= 0.00399746 Iteration 2 RMS(Cart)= 0.00158539 RMS(Int)= 0.00440645 Iteration 3 RMS(Cart)= 0.00049599 RMS(Int)= 0.00468014 Iteration 4 RMS(Cart)= 0.00015523 RMS(Int)= 0.00477708 Iteration 5 RMS(Cart)= 0.00004859 RMS(Int)= 0.00480843 Iteration 6 RMS(Cart)= 0.00001521 RMS(Int)= 0.00481833 Iteration 7 RMS(Cart)= 0.00000476 RMS(Int)= 0.00482145 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00482242 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00482273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.003368 0.000030 -1.281413 2 8 0 -0.084239 -0.000033 2.677618 3 1 0 0.218988 -0.000025 1.735470 4 1 0 -1.042132 0.000027 2.576623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.960000 0.000000 3 H 3.024578 0.989742 0.000000 4 H 3.997187 0.963202 1.515902 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 516.6805613 3.5671668 3.5427079 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.4090517192 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4082458094 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007161 -0.000001 -0.010663 Rot= 1.000000 -0.000000 0.000702 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366420250 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000145633 -0.000000048 0.006238015 2 8 0.004136854 0.000000391 -0.017568267 3 1 -0.003938765 -0.000000291 0.011578492 4 1 -0.000052457 -0.000000053 -0.000248240 ------------------------------------------------------------------- Cartesian Forces: Max 0.017568267 RMS 0.006546827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010578399 RMS 0.005060070 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11529 R2 -0.02309 0.17473 R3 0.13205 0.08101 0.50020 R4 0.00441 -0.00510 -0.00192 0.55431 A1 0.03614 -0.00354 0.03461 0.01660 0.10452 A2 -0.02917 0.03884 -0.07712 -0.00806 -0.02588 A3 -0.00272 -0.00211 -0.00164 0.00083 0.00064 A2 A3 A2 0.07247 A3 -0.00159 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04435 0.10025 0.35545 0.55516 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.34130429D-04 EMin= 2.52893637D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02021301 RMS(Int)= 0.00020017 Iteration 2 RMS(Cart)= 0.00019308 RMS(Int)= 0.00004906 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004906 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001801 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00796 0.00000 0.00000 -0.00000 7.48331 R2 5.71562 0.00172 0.00000 0.03859 0.03869 5.75432 R3 1.87034 -0.01058 0.00000 -0.02724 -0.02714 1.84320 R4 1.82019 0.00008 0.00000 0.00005 0.00005 1.82024 A1 1.77713 -0.00044 0.00000 0.00040 0.00040 1.77753 A2 2.75887 0.00087 0.00000 -0.02307 -0.02301 2.73585 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.034884 0.001800 NO RMS Displacement 0.020191 0.001200 NO Predicted change in Energy=-1.670749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.004533 0.000031 -1.282160 2 8 0 -0.086192 -0.000032 2.676997 3 1 0 0.228941 -0.000027 1.753930 4 1 0 -1.042232 0.000027 2.559530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.960000 0.000000 3 H 3.045054 0.975378 0.000000 4 H 3.979373 0.963230 1.504950 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 513.3533519 3.5678906 3.5432644 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.4691967111 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4683924626 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.75D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009646 0.000001 -0.001232 Rot= 1.000000 0.000000 -0.000708 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366589900 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000134628 -0.000000056 0.006058039 2 8 0.000085537 0.000000275 -0.006054245 3 1 0.000054754 -0.000000167 -0.000010396 4 1 -0.000005663 -0.000000051 0.000006602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058039 RMS 0.002472892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175158 RMS 0.001901838 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 251 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= -1.70D-04 DEPred=-1.67D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.1432D-01 1.5771D-01 Trust test= 1.02D+00 RLast= 5.26D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11525 R2 -0.02223 0.17313 R3 0.13381 0.08121 0.50848 R4 0.00445 -0.00515 -0.00187 0.55431 A1 0.03631 -0.00360 0.03522 0.01660 0.10456 A2 -0.02994 0.03916 -0.07985 -0.00806 -0.02606 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.07328 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04480 0.10014 0.36610 0.55517 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.00741620D-08 EMin= 2.52901854D-02 Quartic linear search produced a step of 0.00330. Iteration 1 RMS(Cart)= 0.00060001 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00418 -0.00000 0.00000 0.00000 7.48332 R2 5.75432 -0.00187 0.00013 0.00043 0.00056 5.75488 R3 1.84320 -0.00177 -0.00009 0.00000 -0.00008 1.84311 R4 1.82024 0.00000 0.00000 0.00000 0.00000 1.82024 A1 1.77753 0.00001 0.00000 -0.00004 -0.00004 1.77749 A2 2.73585 -0.00111 -0.00008 -0.00078 -0.00085 2.73500 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.770040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.96 -DE/DX = -0.0042 ! ! R2 R(1,3) 3.0451 -DE/DX = -0.0019 ! ! R3 R(2,3) 0.9754 -DE/DX = -0.0018 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.845 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 156.7529 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01641357 RMS(Int)= 0.01275806 Iteration 2 RMS(Cart)= 0.00008853 RMS(Int)= 0.01275798 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01275798 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01275798 Iteration 1 RMS(Cart)= 0.00509582 RMS(Int)= 0.00397874 Iteration 2 RMS(Cart)= 0.00158723 RMS(Int)= 0.00438516 Iteration 3 RMS(Cart)= 0.00049503 RMS(Int)= 0.00465623 Iteration 4 RMS(Cart)= 0.00015445 RMS(Int)= 0.00475191 Iteration 5 RMS(Cart)= 0.00004820 RMS(Int)= 0.00478276 Iteration 6 RMS(Cart)= 0.00001504 RMS(Int)= 0.00479248 Iteration 7 RMS(Cart)= 0.00000469 RMS(Int)= 0.00479552 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00479647 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00479676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.002302 0.000031 -1.304371 2 8 0 -0.086480 -0.000033 2.686641 3 1 0 0.223802 -0.000026 1.747382 4 1 0 -1.043640 0.000027 2.578645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.992000 0.000000 3 H 3.059781 0.989183 0.000000 4 H 4.021419 0.963234 1.515720 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 514.7699256 3.5102637 3.4864891 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.3089441486 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3081469085 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.83D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007193 -0.000001 -0.010744 Rot= 1.000000 -0.000000 0.000693 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366061976 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000142464 -0.000000047 0.006046375 2 8 0.004201534 0.000000377 -0.017303310 3 1 -0.004010282 -0.000000278 0.011503940 4 1 -0.000048788 -0.000000052 -0.000247005 ------------------------------------------------------------------- Cartesian Forces: Max 0.017303310 RMS 0.006468660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503908 RMS 0.005004731 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11525 R2 -0.02223 0.17313 R3 0.13381 0.08121 0.50848 R4 0.00445 -0.00515 -0.00187 0.55431 A1 0.03631 -0.00360 0.03522 0.01660 0.10456 A2 -0.02994 0.03916 -0.07985 -0.00806 -0.02606 A3 -0.00272 -0.00210 -0.00164 0.00083 0.00064 A2 A3 A2 0.07328 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04419 0.10014 0.36395 0.55517 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30191034D-04 EMin= 2.52897915D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02047612 RMS(Int)= 0.00020673 Iteration 2 RMS(Cart)= 0.00019939 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005061 Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001850 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54379 -0.00780 0.00000 0.00000 -0.00000 7.54379 R2 5.78215 0.00175 0.00000 0.03884 0.03895 5.82110 R3 1.86928 -0.01050 0.00000 -0.02702 -0.02692 1.84237 R4 1.82025 0.00008 0.00000 0.00005 0.00005 1.82030 A1 1.77750 -0.00044 0.00000 0.00040 0.00040 1.77791 A2 2.75008 0.00091 0.00000 -0.02347 -0.02341 2.72667 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007118 0.000450 NO RMS Force 0.003803 0.000300 NO Maximum Displacement 0.035201 0.001800 NO RMS Displacement 0.020452 0.001200 NO Predicted change in Energy=-1.651036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005677 0.000031 -1.305053 2 8 0 -0.088545 -0.000032 2.686087 3 1 0 0.233890 -0.000027 1.766010 4 1 0 -1.043684 0.000027 2.561254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 3.992000 0.000000 3 H 3.080392 0.974939 0.000000 4 H 4.003222 0.963262 1.504862 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 511.4517053 3.5109834 3.4870457 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.3688278947 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3680323327 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.76D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009749 0.000001 -0.001135 Rot= 1.000000 0.000000 -0.000701 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.366229625 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000132162 -0.000000055 0.005875905 2 8 0.000080946 0.000000269 -0.005872866 3 1 0.000056990 -0.000000163 -0.000009791 4 1 -0.000005774 -0.000000051 0.000006751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875905 RMS 0.002398685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004056406 RMS 0.001846396 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-1.65D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.1432D-01 1.5845D-01 Trust test= 1.02D+00 RLast= 5.28D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11522 R2 -0.02135 0.17146 R3 0.13564 0.08145 0.51716 R4 0.00449 -0.00520 -0.00181 0.55431 A1 0.03648 -0.00367 0.03585 0.01661 0.10460 A2 -0.03072 0.03946 -0.08267 -0.00807 -0.02624 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.07411 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04463 0.10004 0.37513 0.55518 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.37034877D-08 EMin= 2.52905082D-02 Quartic linear search produced a step of 0.00360. Iteration 1 RMS(Cart)= 0.00062280 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54379 -0.00406 -0.00000 0.00000 0.00000 7.54379 R2 5.82110 -0.00181 0.00014 0.00046 0.00060 5.82169 R3 1.84237 -0.00171 -0.00010 0.00000 -0.00009 1.84228 R4 1.82030 0.00000 0.00000 0.00000 0.00000 1.82030 A1 1.77791 0.00001 0.00000 -0.00004 -0.00004 1.77787 A2 2.72667 -0.00110 -0.00008 -0.00080 -0.00088 2.72579 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.962568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.992 -DE/DX = -0.0041 ! ! R2 R(1,3) 3.0804 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9749 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8666 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 156.2268 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01653754 RMS(Int)= 0.01273722 Iteration 2 RMS(Cart)= 0.00009023 RMS(Int)= 0.01273713 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.01273713 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01273713 Iteration 1 RMS(Cart)= 0.00511736 RMS(Int)= 0.00395944 Iteration 2 RMS(Cart)= 0.00158878 RMS(Int)= 0.00436321 Iteration 3 RMS(Cart)= 0.00049392 RMS(Int)= 0.00463160 Iteration 4 RMS(Cart)= 0.00015362 RMS(Int)= 0.00472600 Iteration 5 RMS(Cart)= 0.00004778 RMS(Int)= 0.00475633 Iteration 6 RMS(Cart)= 0.00001486 RMS(Int)= 0.00476585 Iteration 7 RMS(Cart)= 0.00000462 RMS(Int)= 0.00476882 Iteration 8 RMS(Cart)= 0.00000144 RMS(Int)= 0.00476975 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00477004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.001191 0.000031 -1.327321 2 8 0 -0.088757 -0.000033 2.695674 3 1 0 0.228671 -0.000026 1.759377 4 1 0 -1.045121 0.000027 2.580566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.024000 0.000000 3 H 3.095069 0.988641 0.000000 4 H 4.045534 0.963266 1.515552 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 512.8498150 3.4547115 3.4315953 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.2104746224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2096858631 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.84D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007231 -0.000001 -0.010828 Rot= 1.000000 -0.000000 0.000684 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365714604 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000139230 -0.000000047 0.005863163 2 8 0.004265856 0.000000355 -0.017041160 3 1 -0.004081707 -0.000000257 0.011423767 4 1 -0.000044919 -0.000000051 -0.000245770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017041160 RMS 0.006391530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010429716 RMS 0.004950342 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11522 R2 -0.02135 0.17146 R3 0.13564 0.08145 0.51716 R4 0.00449 -0.00520 -0.00181 0.55431 A1 0.03648 -0.00367 0.03585 0.01661 0.10460 A2 -0.03072 0.03946 -0.08267 -0.00807 -0.02624 A3 -0.00273 -0.00210 -0.00165 0.00083 0.00064 A2 A3 A2 0.07411 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04401 0.10004 0.37286 0.55518 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26002881D-04 EMin= 2.52901660D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02072787 RMS(Int)= 0.00021314 Iteration 2 RMS(Cart)= 0.00020556 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005206 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00001621 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00001895 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.60426 -0.00765 0.00000 0.00000 -0.00000 7.60426 R2 5.84883 0.00178 0.00000 0.03909 0.03920 5.88803 R3 1.86826 -0.01043 0.00000 -0.02679 -0.02668 1.84158 R4 1.82031 0.00007 0.00000 0.00005 0.00005 1.82036 A1 1.77788 -0.00043 0.00000 0.00041 0.00041 1.77828 A2 2.74116 0.00095 0.00000 -0.02385 -0.02378 2.71738 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007135 0.000450 NO RMS Force 0.003799 0.000300 NO Maximum Displacement 0.035508 0.001800 NO RMS Displacement 0.020701 0.001200 NO Predicted change in Energy=-1.630085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.006859 0.000032 -1.327940 2 8 0 -0.090936 -0.000031 2.695181 3 1 0 0.238881 -0.000028 1.778167 4 1 0 -1.045103 0.000027 2.562888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.024000 0.000000 3 H 3.115813 0.974522 0.000000 4 H 4.026970 0.963295 1.504793 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 509.5471052 3.4554251 3.4321505 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.2700631021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2692760298 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.77D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009845 0.000001 -0.001043 Rot= 1.000000 0.000000 -0.000692 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365880131 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000129480 -0.000000055 0.005702498 2 8 0.000078047 0.000000254 -0.005701455 3 1 0.000057083 -0.000000150 -0.000007737 4 1 -0.000005650 -0.000000049 0.000006694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702498 RMS 0.002328292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003943748 RMS 0.001793755 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 251 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= -1.66D-04 DEPred=-1.63D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 3.1432D-01 1.5915D-01 Trust test= 1.02D+00 RLast= 5.30D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.02043 0.16974 R3 0.13749 0.08172 0.52609 R4 0.00452 -0.00526 -0.00176 0.55431 A1 0.03665 -0.00373 0.03649 0.01661 0.10464 A2 -0.03148 0.03972 -0.08552 -0.00807 -0.02643 A3 -0.00273 -0.00210 -0.00166 0.00083 0.00064 A2 A3 A2 0.07495 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04444 0.09994 0.38448 0.55520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.43580457D-08 EMin= 2.52907784D-02 Quartic linear search produced a step of 0.00393. Iteration 1 RMS(Cart)= 0.00063027 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.60426 -0.00394 -0.00000 0.00000 0.00000 7.60426 R2 5.88803 -0.00175 0.00015 0.00046 0.00062 5.88865 R3 1.84158 -0.00165 -0.00010 0.00000 -0.00010 1.84148 R4 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 A1 1.77828 0.00001 0.00000 -0.00004 -0.00004 1.77825 A2 2.71738 -0.00110 -0.00009 -0.00080 -0.00089 2.71650 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-2.031844D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.024 -DE/DX = -0.0039 ! ! R2 R(1,3) 3.1158 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9745 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8882 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 155.6946 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01666250 RMS(Int)= 0.01271577 Iteration 2 RMS(Cart)= 0.00009189 RMS(Int)= 0.01271567 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.01271567 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01271567 Iteration 1 RMS(Cart)= 0.00513851 RMS(Int)= 0.00393963 Iteration 2 RMS(Cart)= 0.00159002 RMS(Int)= 0.00434070 Iteration 3 RMS(Cart)= 0.00049268 RMS(Int)= 0.00460634 Iteration 4 RMS(Cart)= 0.00015272 RMS(Int)= 0.00469944 Iteration 5 RMS(Cart)= 0.00004735 RMS(Int)= 0.00472924 Iteration 6 RMS(Cart)= 0.00001468 RMS(Int)= 0.00473857 Iteration 7 RMS(Cart)= 0.00000455 RMS(Int)= 0.00474147 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00474237 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00474265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000048 0.000032 -1.350266 2 8 0 -0.091066 -0.000032 2.704710 3 1 0 0.233573 -0.000027 1.771442 4 1 0 -1.046570 0.000027 2.582412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.056000 0.000000 3 H 3.130430 0.988119 0.000000 4 H 4.069566 0.963299 1.515400 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 510.9283110 3.4004650 3.3779830 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.1135883402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1128078649 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007278 -0.000001 -0.010915 Rot= 1.000000 -0.000000 0.000675 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365377541 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000135849 -0.000000048 0.005688934 2 8 0.004330083 0.000000322 -0.016783757 3 1 -0.004153403 -0.000000226 0.011339471 4 1 -0.000040831 -0.000000047 -0.000244648 ------------------------------------------------------------------- Cartesian Forces: Max 0.016783757 RMS 0.006316133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010357038 RMS 0.004897452 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.02043 0.16974 R3 0.13749 0.08172 0.52609 R4 0.00452 -0.00526 -0.00176 0.55431 A1 0.03665 -0.00373 0.03649 0.01661 0.10464 A2 -0.03148 0.03972 -0.08552 -0.00807 -0.02643 A3 -0.00273 -0.00210 -0.00166 0.00083 0.00064 A2 A3 A2 0.07495 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04381 0.09994 0.38206 0.55520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.21652463D-04 EMin= 2.52904865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02095701 RMS(Int)= 0.00021913 Iteration 2 RMS(Cart)= 0.00021135 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005332 Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001932 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.66473 -0.00750 0.00000 0.00000 -0.00000 7.66473 R2 5.91566 0.00180 0.00000 0.03932 0.03944 5.95509 R3 1.86728 -0.01036 0.00000 -0.02655 -0.02644 1.84083 R4 1.82037 0.00007 0.00000 0.00005 0.00005 1.82042 A1 1.77825 -0.00043 0.00000 0.00041 0.00041 1.77867 A2 2.73217 0.00099 0.00000 -0.02419 -0.02412 2.70805 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007151 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 0.035794 0.001800 NO RMS Displacement 0.020928 0.001200 NO Predicted change in Energy=-1.608336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.008061 0.000032 -1.350829 2 8 0 -0.093354 -0.000031 2.704274 3 1 0 0.243882 -0.000029 1.790383 4 1 0 -1.046482 0.000027 2.564469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.056000 0.000000 3 H 3.151299 0.974128 0.000000 4 H 4.050664 0.963327 1.504742 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 507.6506602 3.4011699 3.3785343 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.1728571163 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1720783298 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.78D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009927 0.000001 -0.000960 Rot= 1.000000 0.000000 -0.000684 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365540877 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000126653 -0.000000056 0.005537368 2 8 0.000076752 0.000000231 -0.005539892 3 1 0.000055273 -0.000000131 -0.000003916 4 1 -0.000005372 -0.000000043 0.000006440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539892 RMS 0.002261598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836989 RMS 0.001743835 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 251 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= -1.63D-04 DEPred=-1.61D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 3.1432D-01 1.5977D-01 Trust test= 1.02D+00 RLast= 5.33D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11513 R2 -0.01951 0.16800 R3 0.13934 0.08202 0.53511 R4 0.00456 -0.00531 -0.00172 0.55431 A1 0.03682 -0.00379 0.03712 0.01661 0.10468 A2 -0.03222 0.03994 -0.08836 -0.00808 -0.02662 A3 -0.00273 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.07579 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04424 0.09985 0.39399 0.55521 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28203660D-08 EMin= 2.52909966D-02 Quartic linear search produced a step of 0.00434. Iteration 1 RMS(Cart)= 0.00062829 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.66473 -0.00384 -0.00000 0.00000 0.00000 7.66473 R2 5.95509 -0.00169 0.00017 0.00046 0.00064 5.95573 R3 1.84083 -0.00159 -0.00011 0.00000 -0.00011 1.84073 R4 1.82042 0.00000 0.00000 0.00000 0.00000 1.82043 A1 1.77867 0.00001 0.00000 -0.00004 -0.00004 1.77863 A2 2.70805 -0.00108 -0.00010 -0.00078 -0.00088 2.70717 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-2.019916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.056 -DE/DX = -0.0038 ! ! R2 R(1,3) 3.1513 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9741 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.91 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 155.1597 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01678783 RMS(Int)= 0.01269381 Iteration 2 RMS(Cart)= 0.00009348 RMS(Int)= 0.01269371 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.01269371 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01269371 Iteration 1 RMS(Cart)= 0.00515916 RMS(Int)= 0.00391943 Iteration 2 RMS(Cart)= 0.00159096 RMS(Int)= 0.00431773 Iteration 3 RMS(Cart)= 0.00049130 RMS(Int)= 0.00458059 Iteration 4 RMS(Cart)= 0.00015178 RMS(Int)= 0.00467236 Iteration 5 RMS(Cart)= 0.00004690 RMS(Int)= 0.00470164 Iteration 6 RMS(Cart)= 0.00001449 RMS(Int)= 0.00471078 Iteration 7 RMS(Cart)= 0.00000448 RMS(Int)= 0.00471361 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00471448 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00471475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.001114 0.000032 -1.373216 2 8 0 -0.093400 -0.000032 2.713742 3 1 0 0.238480 -0.000028 1.783558 4 1 0 -1.047982 0.000027 2.584212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.088000 0.000000 3 H 3.165853 0.987617 0.000000 4 H 4.093552 0.963331 1.515266 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 509.0152056 3.3474807 3.3256102 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.0182425675 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0174701722 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007331 -0.000001 -0.011004 Rot= 1.000000 -0.000000 0.000667 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365050269 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000132426 -0.000000051 0.005522632 2 8 0.004393639 0.000000281 -0.016531226 3 1 -0.004224577 -0.000000188 0.011252202 4 1 -0.000036636 -0.000000042 -0.000243608 ------------------------------------------------------------------- Cartesian Forces: Max 0.016531226 RMS 0.006242478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010285943 RMS 0.004846026 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11513 R2 -0.01951 0.16800 R3 0.13934 0.08202 0.53511 R4 0.00456 -0.00531 -0.00172 0.55431 A1 0.03682 -0.00379 0.03712 0.01661 0.10468 A2 -0.03222 0.03994 -0.08836 -0.00808 -0.02662 A3 -0.00273 -0.00209 -0.00167 0.00083 0.00064 A2 A3 A2 0.07579 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04361 0.09985 0.39144 0.55521 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17264634D-04 EMin= 2.52907542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116737 RMS(Int)= 0.00022475 Iteration 2 RMS(Cart)= 0.00021680 RMS(Int)= 0.00005439 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005439 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00001680 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00001962 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72520 -0.00735 0.00000 0.00000 -0.00000 7.72520 R2 5.98260 0.00182 0.00000 0.03955 0.03966 6.02226 R3 1.86632 -0.01029 0.00000 -0.02631 -0.02620 1.84012 R4 1.82043 0.00007 0.00000 0.00005 0.00005 1.82048 A1 1.77864 -0.00043 0.00000 0.00042 0.00042 1.77905 A2 2.72313 0.00103 0.00000 -0.02449 -0.02442 2.69871 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.007166 0.000450 NO RMS Force 0.003790 0.000300 NO Maximum Displacement 0.036065 0.001800 NO RMS Displacement 0.021135 0.001200 NO Predicted change in Energy=-1.586413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.009271 0.000033 -1.373727 2 8 0 -0.095794 -0.000031 2.713357 3 1 0 0.248868 -0.000030 1.802643 4 1 0 -1.047819 0.000027 2.566024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.088000 0.000000 3 H 3.186843 0.973751 0.000000 4 H 4.074337 0.963358 1.504709 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 505.7711434 3.3481745 3.3261555 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.0771834561 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0764127445 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009997 0.000001 -0.000885 Rot= 1.000000 0.000000 -0.000674 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.365211400 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000123893 -0.000000058 0.005378804 2 8 0.000075773 0.000000207 -0.005385231 3 1 0.000053244 -0.000000111 0.000000249 4 1 -0.000005124 -0.000000038 0.000006178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385231 RMS 0.002197655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734616 RMS 0.001695960 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 251 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-04 DEPred=-1.59D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 3.1432D-01 1.6033D-01 Trust test= 1.02D+00 RLast= 5.34D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.01859 0.16626 R3 0.14118 0.08235 0.54420 R4 0.00459 -0.00535 -0.00169 0.55430 A1 0.03699 -0.00385 0.03776 0.01661 0.10472 A2 -0.03295 0.04013 -0.09120 -0.00808 -0.02680 A3 -0.00274 -0.00209 -0.00168 0.00083 0.00064 A2 A3 A2 0.07663 A3 -0.00158 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04403 0.09976 0.40365 0.55523 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.12422756D-08 EMin= 2.52911663D-02 Quartic linear search produced a step of 0.00477. Iteration 1 RMS(Cart)= 0.00062664 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72520 -0.00373 -0.00000 0.00000 0.00000 7.72520 R2 6.02226 -0.00164 0.00019 0.00046 0.00065 6.02291 R3 1.84012 -0.00154 -0.00013 0.00000 -0.00012 1.84000 R4 1.82048 0.00000 0.00000 0.00000 0.00000 1.82048 A1 1.77905 0.00001 0.00000 -0.00004 -0.00004 1.77902 A2 2.69871 -0.00107 -0.00012 -0.00076 -0.00087 2.69783 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-2.016829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.088 -DE/DX = -0.0037 ! ! R2 R(1,3) 3.1868 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9738 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9322 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 154.6246 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01691311 RMS(Int)= 0.01267142 Iteration 2 RMS(Cart)= 0.00009501 RMS(Int)= 0.01267132 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01267132 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01267132 Iteration 1 RMS(Cart)= 0.00517923 RMS(Int)= 0.00389890 Iteration 2 RMS(Cart)= 0.00159158 RMS(Int)= 0.00429440 Iteration 3 RMS(Cart)= 0.00048979 RMS(Int)= 0.00455443 Iteration 4 RMS(Cart)= 0.00015079 RMS(Int)= 0.00464488 Iteration 5 RMS(Cart)= 0.00004643 RMS(Int)= 0.00467363 Iteration 6 RMS(Cart)= 0.00001430 RMS(Int)= 0.00468257 Iteration 7 RMS(Cart)= 0.00000440 RMS(Int)= 0.00468533 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00468618 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00468644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.002285 0.000033 -1.396173 2 8 0 -0.095753 -0.000031 2.722767 3 1 0 0.243377 -0.000029 1.795720 4 1 0 -1.049355 0.000027 2.585982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.120000 0.000000 3 H 3.201332 0.987130 0.000000 4 H 4.117513 0.963362 1.515147 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 507.1166163 3.2957179 3.2744375 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.9244076972 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9236431714 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007382 -0.000001 -0.011090 Rot= 1.000000 -0.000000 0.000658 0.000000 Ang= -0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364732429 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000129153 -0.000000053 0.005362390 2 8 0.004455491 0.000000240 -0.016281925 3 1 -0.004293868 -0.000000151 0.011162073 4 1 -0.000032469 -0.000000036 -0.000242538 ------------------------------------------------------------------- Cartesian Forces: Max 0.016281925 RMS 0.006169910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010215373 RMS 0.004795497 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.01859 0.16626 R3 0.14118 0.08235 0.54420 R4 0.00459 -0.00535 -0.00169 0.55430 A1 0.03699 -0.00385 0.03776 0.01661 0.10472 A2 -0.03295 0.04013 -0.09120 -0.00808 -0.02680 A3 -0.00274 -0.00209 -0.00168 0.00083 0.00064 A2 A3 A2 0.07663 A3 -0.00158 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04339 0.09977 0.40095 0.55523 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12905335D-04 EMin= 2.52909724D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02137227 RMS(Int)= 0.00023030 Iteration 2 RMS(Cart)= 0.00022219 RMS(Int)= 0.00005538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005538 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00001704 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001989 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00721 0.00000 0.00000 -0.00000 7.78567 R2 6.04964 0.00183 0.00000 0.03978 0.03990 6.08954 R3 1.86540 -0.01022 0.00000 -0.02608 -0.02597 1.83944 R4 1.82049 0.00007 0.00000 0.00005 0.00005 1.82054 A1 1.77902 -0.00043 0.00000 0.00042 0.00042 1.77944 A2 2.71408 0.00106 0.00000 -0.02478 -0.02471 2.68937 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007180 0.000450 NO RMS Force 0.003784 0.000300 NO Maximum Displacement 0.036337 0.001800 NO RMS Displacement 0.021338 0.001200 NO Predicted change in Energy=-1.564638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.010487 0.000033 -1.396637 2 8 0 -0.098252 -0.000030 2.722428 3 1 0 0.253834 -0.000030 1.814949 4 1 0 -1.049111 0.000027 2.567557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.120000 0.000000 3 H 3.222444 0.973387 0.000000 4 H 4.097996 0.963389 1.504688 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 503.9109652 3.2963997 3.2749760 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.9830217796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9822589257 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010062 0.000001 -0.000815 Rot= 1.000000 0.000000 -0.000664 -0.000000 Ang= 0.08 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364891366 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000121388 -0.000000059 0.005225019 2 8 0.000073757 0.000000188 -0.005234190 3 1 0.000052664 -0.000000096 0.000003099 4 1 -0.000005032 -0.000000033 0.000006072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234190 RMS 0.002135427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635009 RMS 0.001649406 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 251 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= -1.59D-04 DEPred=-1.56D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 3.1432D-01 1.6091D-01 Trust test= 1.02D+00 RLast= 5.36D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11506 R2 -0.01766 0.16449 R3 0.14306 0.08272 0.55346 R4 0.00461 -0.00539 -0.00165 0.55430 A1 0.03716 -0.00390 0.03840 0.01661 0.10476 A2 -0.03366 0.04029 -0.09407 -0.00808 -0.02699 A3 -0.00274 -0.00208 -0.00169 0.00083 0.00064 A2 A3 A2 0.07747 A3 -0.00157 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04381 0.09968 0.41354 0.55525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.13597512D-08 EMin= 2.52912920D-02 Quartic linear search produced a step of 0.00516. Iteration 1 RMS(Cart)= 0.00063275 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00364 -0.00000 0.00000 0.00000 7.78567 R2 6.08954 -0.00158 0.00021 0.00047 0.00068 6.09021 R3 1.83944 -0.00148 -0.00013 0.00000 -0.00013 1.83931 R4 1.82054 0.00000 0.00000 0.00000 0.00000 1.82054 A1 1.77944 0.00001 0.00000 -0.00004 -0.00003 1.77941 A2 2.68937 -0.00106 -0.00013 -0.00075 -0.00088 2.68849 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-2.087435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.12 -DE/DX = -0.0036 ! ! R2 R(1,3) 3.2224 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9734 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9546 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 154.0896 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01703827 RMS(Int)= 0.01264861 Iteration 2 RMS(Cart)= 0.00009648 RMS(Int)= 0.01264850 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01264850 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01264850 Iteration 1 RMS(Cart)= 0.00519871 RMS(Int)= 0.00387805 Iteration 2 RMS(Cart)= 0.00159188 RMS(Int)= 0.00427070 Iteration 3 RMS(Cart)= 0.00048814 RMS(Int)= 0.00452789 Iteration 4 RMS(Cart)= 0.00014975 RMS(Int)= 0.00461700 Iteration 5 RMS(Cart)= 0.00004595 RMS(Int)= 0.00464522 Iteration 6 RMS(Cart)= 0.00001410 RMS(Int)= 0.00465396 Iteration 7 RMS(Cart)= 0.00000433 RMS(Int)= 0.00465665 Iteration 8 RMS(Cart)= 0.00000133 RMS(Int)= 0.00465747 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00465773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.003466 0.000033 -1.419138 2 8 0 -0.098126 -0.000031 2.731783 3 1 0 0.248264 -0.000029 1.807931 4 1 0 -1.050687 0.000027 2.587721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.152000 0.000000 3 H 3.236872 0.986655 0.000000 4 H 4.141448 0.963393 1.515041 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 505.2329396 3.2451394 3.2244287 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.8320599329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8313030605 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007429 -0.000001 -0.011173 Rot= 1.000000 -0.000000 0.000649 0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364423795 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000126167 -0.000000054 0.005206684 2 8 0.004514806 0.000000206 -0.016033794 3 1 -0.004360219 -0.000000120 0.011068425 4 1 -0.000028421 -0.000000032 -0.000241316 ------------------------------------------------------------------- Cartesian Forces: Max 0.016033794 RMS 0.006097623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010144007 RMS 0.004745190 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11506 R2 -0.01766 0.16449 R3 0.14306 0.08272 0.55346 R4 0.00461 -0.00539 -0.00165 0.55430 A1 0.03716 -0.00390 0.03840 0.01661 0.10476 A2 -0.03366 0.04029 -0.09407 -0.00808 -0.02699 A3 -0.00274 -0.00208 -0.00169 0.00083 0.00064 A2 A3 A2 0.07747 A3 -0.00157 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04316 0.09969 0.41070 0.55525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.08556402D-04 EMin= 2.52911451D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02158449 RMS(Int)= 0.00023606 Iteration 2 RMS(Cart)= 0.00022778 RMS(Int)= 0.00005641 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005641 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00001904 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00002017 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84614 -0.00707 0.00000 0.00000 -0.00000 7.84614 R2 6.11680 0.00185 0.00000 0.04003 0.04014 6.15695 R3 1.86451 -0.01014 0.00000 -0.02585 -0.02574 1.83877 R4 1.82055 0.00006 0.00000 0.00005 0.00005 1.82060 A1 1.77942 -0.00043 0.00000 0.00042 0.00042 1.77984 A2 2.70503 0.00110 0.00000 -0.02509 -0.02501 2.68002 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007191 0.000450 NO RMS Force 0.003777 0.000300 NO Maximum Displacement 0.036623 0.001800 NO RMS Displacement 0.021548 0.001200 NO Predicted change in Energy=-1.542911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.011715 0.000034 -1.419556 2 8 0 -0.100732 -0.000030 2.731490 3 1 0 0.258790 -0.000031 1.827311 4 1 0 -1.050359 0.000027 2.569052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.152000 0.000000 3 H 3.258115 0.973034 0.000000 4 H 4.121623 0.963420 1.504677 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 502.0668286 3.2458095 3.2249605 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.8903460979 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8895908797 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010132 0.000001 -0.000746 Rot= 1.000000 0.000000 -0.000654 -0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364580532 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000119188 -0.000000058 0.005075100 2 8 0.000070174 0.000000176 -0.005085178 3 1 0.000054113 -0.000000087 0.000003923 4 1 -0.000005098 -0.000000031 0.000006155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005085178 RMS 0.002074404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537382 RMS 0.001603816 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 251 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= -1.57D-04 DEPred=-1.54D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 3.1432D-01 1.6154D-01 Trust test= 1.02D+00 RLast= 5.38D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11504 R2 -0.01671 0.16266 R3 0.14500 0.08311 0.56307 R4 0.00464 -0.00544 -0.00162 0.55430 A1 0.03733 -0.00395 0.03906 0.01661 0.10480 A2 -0.03437 0.04042 -0.09700 -0.00809 -0.02718 A3 -0.00275 -0.00208 -0.00170 0.00083 0.00064 A2 A3 A2 0.07833 A3 -0.00157 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04355 0.09961 0.42381 0.55528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.36240603D-08 EMin= 2.52913776D-02 Quartic linear search produced a step of 0.00546. Iteration 1 RMS(Cart)= 0.00064810 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84614 -0.00354 -0.00000 0.00000 0.00000 7.84614 R2 6.15695 -0.00153 0.00022 0.00049 0.00071 6.15765 R3 1.83877 -0.00143 -0.00014 0.00000 -0.00014 1.83863 R4 1.82060 0.00000 0.00000 0.00000 0.00000 1.82060 A1 1.77984 0.00001 0.00000 -0.00004 -0.00003 1.77980 A2 2.68002 -0.00105 -0.00014 -0.00076 -0.00090 2.67912 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-2.243216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.152 -DE/DX = -0.0035 ! ! R2 R(1,3) 3.2581 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.973 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9772 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 153.5536 -DE/DX = -0.0011 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01716348 RMS(Int)= 0.01262532 Iteration 2 RMS(Cart)= 0.00009789 RMS(Int)= 0.01262521 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01262521 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01262521 Iteration 1 RMS(Cart)= 0.00521759 RMS(Int)= 0.00385685 Iteration 2 RMS(Cart)= 0.00159185 RMS(Int)= 0.00424660 Iteration 3 RMS(Cart)= 0.00048637 RMS(Int)= 0.00450090 Iteration 4 RMS(Cart)= 0.00014867 RMS(Int)= 0.00458866 Iteration 5 RMS(Cart)= 0.00004545 RMS(Int)= 0.00461635 Iteration 6 RMS(Cart)= 0.00001390 RMS(Int)= 0.00462490 Iteration 7 RMS(Cart)= 0.00000425 RMS(Int)= 0.00462751 Iteration 8 RMS(Cart)= 0.00000130 RMS(Int)= 0.00462832 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00462856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.004666 0.000034 -1.442109 2 8 0 -0.100522 -0.000031 2.740792 3 1 0 0.253152 -0.000030 1.820202 4 1 0 -1.051979 0.000027 2.589413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.184000 0.000000 3 H 3.272483 0.986191 0.000000 4 H 4.165337 0.963424 1.514943 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 503.3605302 3.1957107 3.1755499 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.7411728851 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7404234454 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007469 -0.000001 -0.011251 Rot= 1.000000 -0.000000 0.000640 0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364124181 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000123469 -0.000000054 0.005055028 2 8 0.004571369 0.000000178 -0.015785629 3 1 -0.004423396 -0.000000095 0.010970482 4 1 -0.000024504 -0.000000029 -0.000239882 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785629 RMS 0.006025143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010071090 RMS 0.004694725 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11504 R2 -0.01671 0.16266 R3 0.14500 0.08311 0.56307 R4 0.00464 -0.00544 -0.00162 0.55430 A1 0.03733 -0.00395 0.03906 0.01661 0.10480 A2 -0.03437 0.04042 -0.09700 -0.00809 -0.02718 A3 -0.00275 -0.00208 -0.00170 0.00083 0.00064 A2 A3 A2 0.07833 A3 -0.00157 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04291 0.09961 0.42082 0.55528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04148363D-04 EMin= 2.52912757D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02180918 RMS(Int)= 0.00024218 Iteration 2 RMS(Cart)= 0.00023370 RMS(Int)= 0.00005755 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005755 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00001757 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00002049 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.90661 -0.00692 0.00000 0.00000 -0.00000 7.90661 R2 6.18410 0.00186 0.00000 0.04029 0.04041 6.22451 R3 1.86363 -0.01007 0.00000 -0.02562 -0.02551 1.83812 R4 1.82061 0.00006 0.00000 0.00005 0.00005 1.82066 A1 1.77981 -0.00042 0.00000 0.00042 0.00042 1.78023 A2 2.69593 0.00113 0.00000 -0.02540 -0.02532 2.67061 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007200 0.000450 NO RMS Force 0.003769 0.000300 NO Maximum Displacement 0.036927 0.001800 NO RMS Displacement 0.021770 0.001200 NO Predicted change in Energy=-1.520881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.012965 0.000034 -1.442480 2 8 0 -0.103241 -0.000030 2.740546 3 1 0 0.263753 -0.000031 1.839743 4 1 0 -1.051563 0.000027 2.570489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.184000 0.000000 3 H 3.293867 0.972692 0.000000 4 H 4.145191 0.963450 1.504675 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 500.2334423 3.1963698 3.1760755 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.7991204446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7983726356 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010209 0.000001 -0.000676 Rot= 1.000000 0.000000 -0.000645 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.364278675 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000117202 -0.000000057 0.004929265 2 8 0.000065487 0.000000169 -0.004938780 3 1 0.000056957 -0.000000082 0.000003161 4 1 -0.000005242 -0.000000029 0.000006353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938780 RMS 0.002014749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441992 RMS 0.001559300 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 251 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= -1.54D-04 DEPred=-1.52D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 3.1432D-01 1.6225D-01 Trust test= 1.02D+00 RLast= 5.41D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11504 R2 -0.01574 0.16078 R3 0.14705 0.08353 0.57315 R4 0.00467 -0.00548 -0.00159 0.55430 A1 0.03751 -0.00400 0.03975 0.01661 0.10485 A2 -0.03508 0.04052 -0.10002 -0.00809 -0.02738 A3 -0.00275 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.07921 A3 -0.00157 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04327 0.09954 0.43456 0.55531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.72168867D-08 EMin= 2.52914253D-02 Quartic linear search produced a step of 0.00570. Iteration 1 RMS(Cart)= 0.00066819 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.90661 -0.00344 -0.00000 0.00000 0.00000 7.90661 R2 6.22451 -0.00148 0.00023 0.00051 0.00074 6.22525 R3 1.83812 -0.00138 -0.00015 0.00000 -0.00014 1.83798 R4 1.82066 0.00000 0.00000 0.00000 0.00000 1.82066 A1 1.78023 0.00001 0.00000 -0.00004 -0.00003 1.78020 A2 2.67061 -0.00104 -0.00014 -0.00078 -0.00092 2.66969 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.447256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.184 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.2939 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9727 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9999 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 153.0146 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01728893 RMS(Int)= 0.01260150 Iteration 2 RMS(Cart)= 0.00009923 RMS(Int)= 0.01260139 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01260139 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01260139 Iteration 1 RMS(Cart)= 0.00523589 RMS(Int)= 0.00383524 Iteration 2 RMS(Cart)= 0.00159148 RMS(Int)= 0.00422204 Iteration 3 RMS(Cart)= 0.00048446 RMS(Int)= 0.00447342 Iteration 4 RMS(Cart)= 0.00014754 RMS(Int)= 0.00455982 Iteration 5 RMS(Cart)= 0.00004494 RMS(Int)= 0.00458697 Iteration 6 RMS(Cart)= 0.00001369 RMS(Int)= 0.00459532 Iteration 7 RMS(Cart)= 0.00000417 RMS(Int)= 0.00459787 Iteration 8 RMS(Cart)= 0.00000127 RMS(Int)= 0.00459865 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00459888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005891 0.000034 -1.465084 2 8 0 -0.102947 -0.000030 2.749798 3 1 0 0.258054 -0.000031 1.832544 4 1 0 -1.053231 0.000027 2.591039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.216000 0.000000 3 H 3.308175 0.985736 0.000000 4 H 4.189159 0.963454 1.514854 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 501.4952627 3.1473985 3.1277685 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.6517128309 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6509705994 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007506 -0.000000 -0.011326 Rot= 1.000000 0.000000 0.000630 0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363833347 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000120954 -0.000000055 0.004907944 2 8 0.004625588 0.000000154 -0.015537608 3 1 -0.004483982 -0.000000073 0.010867934 4 1 -0.000020652 -0.000000026 -0.000238270 ------------------------------------------------------------------- Cartesian Forces: Max 0.015537608 RMS 0.005952528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009996793 RMS 0.004644171 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11504 R2 -0.01574 0.16078 R3 0.14705 0.08353 0.57315 R4 0.00467 -0.00548 -0.00159 0.55430 A1 0.03751 -0.00400 0.03975 0.01661 0.10485 A2 -0.03508 0.04052 -0.10002 -0.00809 -0.02738 A3 -0.00275 -0.00207 -0.00172 0.00083 0.00064 A2 A3 A2 0.07921 A3 -0.00157 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04262 0.09954 0.43143 0.55531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.99612978D-04 EMin= 2.52913664D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02204215 RMS(Int)= 0.00024859 Iteration 2 RMS(Cart)= 0.00023986 RMS(Int)= 0.00005877 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005877 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00002082 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.96708 -0.00679 0.00000 0.00000 -0.00000 7.96708 R2 6.25154 0.00187 0.00000 0.04057 0.04069 6.29223 R3 1.86277 -0.01000 0.00000 -0.02539 -0.02527 1.83750 R4 1.82067 0.00006 0.00000 0.00005 0.00005 1.82071 A1 1.78021 -0.00042 0.00000 0.00042 0.00042 1.78063 A2 2.68677 0.00116 0.00000 -0.02573 -0.02565 2.66113 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007207 0.000450 NO RMS Force 0.003759 0.000300 NO Maximum Displacement 0.037244 0.001800 NO RMS Displacement 0.022000 0.001200 NO Predicted change in Energy=-1.498209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014243 0.000035 -1.465408 2 8 0 -0.105782 -0.000030 2.749598 3 1 0 0.268732 -0.000032 1.852253 4 1 0 -1.052724 0.000027 2.571854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.216000 0.000000 3 H 3.329707 0.972363 0.000000 4 H 4.168683 0.963480 1.504684 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 498.4075696 3.1480470 3.1282881 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.7093011719 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7085605422 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.83D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010291 0.000001 -0.000607 Rot= 1.000000 -0.000000 -0.000635 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363985529 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000115286 -0.000000056 0.004788318 2 8 0.000060765 0.000000161 -0.004796963 3 1 0.000059878 -0.000000077 0.000002105 4 1 -0.000005357 -0.000000028 0.000006540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796963 RMS 0.001957028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349712 RMS 0.001516242 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 251 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= -1.52D-04 DEPred=-1.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 3.1432D-01 1.6301D-01 Trust test= 1.02D+00 RLast= 5.43D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11506 R2 -0.01474 0.15883 R3 0.14919 0.08397 0.58374 R4 0.00470 -0.00552 -0.00155 0.55430 A1 0.03769 -0.00406 0.04047 0.01661 0.10489 A2 -0.03581 0.04059 -0.10315 -0.00810 -0.02758 A3 -0.00276 -0.00207 -0.00173 0.00083 0.00064 A2 A3 A2 0.08012 A3 -0.00156 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04295 0.09947 0.44585 0.55535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.07447944D-08 EMin= 2.52914361D-02 Quartic linear search produced a step of 0.00592. Iteration 1 RMS(Cart)= 0.00068722 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.96708 -0.00335 -0.00000 0.00000 0.00000 7.96708 R2 6.29223 -0.00143 0.00024 0.00053 0.00077 6.29301 R3 1.83750 -0.00132 -0.00015 0.00000 -0.00014 1.83736 R4 1.82071 0.00000 0.00000 0.00000 0.00000 1.82071 A1 1.78063 0.00001 0.00000 -0.00004 -0.00003 1.78060 A2 2.66113 -0.00104 -0.00015 -0.00079 -0.00094 2.66018 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-2.646503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.216 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.3297 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9724 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0227 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 152.4712 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01741469 RMS(Int)= 0.01257713 Iteration 2 RMS(Cart)= 0.00010052 RMS(Int)= 0.01257701 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01257701 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01257701 Iteration 1 RMS(Cart)= 0.00525360 RMS(Int)= 0.00381320 Iteration 2 RMS(Cart)= 0.00159076 RMS(Int)= 0.00419700 Iteration 3 RMS(Cart)= 0.00048240 RMS(Int)= 0.00444541 Iteration 4 RMS(Cart)= 0.00014635 RMS(Int)= 0.00453044 Iteration 5 RMS(Cart)= 0.00004441 RMS(Int)= 0.00455706 Iteration 6 RMS(Cart)= 0.00001348 RMS(Int)= 0.00456521 Iteration 7 RMS(Cart)= 0.00000409 RMS(Int)= 0.00456769 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00456844 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00456867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.007146 0.000035 -1.488062 2 8 0 -0.105402 -0.000030 2.758802 3 1 0 0.262975 -0.000031 1.844964 4 1 0 -1.054443 0.000027 2.592593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.248000 0.000000 3 H 3.343954 0.985292 0.000000 4 H 4.212905 0.963485 1.514773 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 499.6354619 3.1001700 3.0810525 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.5636407842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5629055337 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007544 -0.000000 -0.011399 Rot= 1.000000 0.000000 0.000621 0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363550972 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000118504 -0.000000055 0.004766185 2 8 0.004678080 0.000000129 -0.015290796 3 1 -0.004542795 -0.000000051 0.010761174 4 1 -0.000016782 -0.000000023 -0.000236563 ------------------------------------------------------------------- Cartesian Forces: Max 0.015290796 RMS 0.005880189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009921892 RMS 0.004593877 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11506 R2 -0.01474 0.15883 R3 0.14919 0.08397 0.58374 R4 0.00470 -0.00552 -0.00155 0.55430 A1 0.03769 -0.00406 0.04047 0.01661 0.10489 A2 -0.03581 0.04059 -0.10315 -0.00810 -0.02758 A3 -0.00276 -0.00207 -0.00173 0.00083 0.00064 A2 A3 A2 0.08012 A3 -0.00156 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04231 0.09947 0.44255 0.55535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94937784D-04 EMin= 2.52914185D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02227606 RMS(Int)= 0.00025510 Iteration 2 RMS(Cart)= 0.00024612 RMS(Int)= 0.00006001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006001 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00001816 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00002116 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.02756 -0.00665 0.00000 0.00000 -0.00000 8.02756 R2 6.31916 0.00187 0.00000 0.04085 0.04097 6.36013 R3 1.86193 -0.00992 0.00000 -0.02515 -0.02503 1.83690 R4 1.82072 0.00006 0.00000 0.00005 0.00005 1.82077 A1 1.78061 -0.00042 0.00000 0.00042 0.00042 1.78103 A2 2.67754 0.00118 0.00000 -0.02606 -0.02598 2.65157 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007211 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.037564 0.001800 NO RMS Displacement 0.022231 0.001200 NO Predicted change in Energy=-1.474836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.015550 0.000035 -1.488339 2 8 0 -0.108356 -0.000030 2.758647 3 1 0 0.273729 -0.000033 1.864843 4 1 0 -1.053840 0.000027 2.573146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.248000 0.000000 3 H 3.365636 0.972047 0.000000 4 H 4.192100 0.963509 1.504704 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 496.5894869 3.1008077 3.0815658 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.6208468453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6201131626 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.84D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010375 0.000001 -0.000539 Rot= 1.000000 -0.000000 -0.000626 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363700777 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000113348 -0.000000056 0.004652825 2 8 0.000056776 0.000000151 -0.004661214 3 1 0.000061974 -0.000000070 0.000001748 4 1 -0.000005402 -0.000000026 0.000006641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661214 RMS 0.001901659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261181 RMS 0.001474923 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 251 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= -1.50D-04 DEPred=-1.47D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 3.1432D-01 1.6377D-01 Trust test= 1.02D+00 RLast= 5.46D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.01373 0.15683 R3 0.15141 0.08444 0.59479 R4 0.00473 -0.00557 -0.00151 0.55430 A1 0.03788 -0.00411 0.04121 0.01661 0.10494 A2 -0.03653 0.04062 -0.10636 -0.00810 -0.02779 A3 -0.00276 -0.00206 -0.00174 0.00083 0.00064 A2 A3 A2 0.08104 A3 -0.00156 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04261 0.09941 0.45762 0.55541 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.32984228D-08 EMin= 2.52914108D-02 Quartic linear search produced a step of 0.00619. Iteration 1 RMS(Cart)= 0.00070227 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.02756 -0.00326 -0.00000 0.00000 0.00000 8.02756 R2 6.36013 -0.00138 0.00025 0.00055 0.00080 6.36093 R3 1.83690 -0.00127 -0.00015 0.00000 -0.00015 1.83675 R4 1.82077 0.00000 0.00000 0.00000 0.00000 1.82077 A1 1.78103 0.00001 0.00000 -0.00004 -0.00003 1.78100 A2 2.65157 -0.00103 -0.00016 -0.00080 -0.00096 2.65060 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-2.809278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.248 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.3656 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.972 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0456 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 151.9235 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01754062 RMS(Int)= 0.01255221 Iteration 2 RMS(Cart)= 0.00010174 RMS(Int)= 0.01255208 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.01255208 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01255208 Iteration 1 RMS(Cart)= 0.00527067 RMS(Int)= 0.00379075 Iteration 2 RMS(Cart)= 0.00158968 RMS(Int)= 0.00417149 Iteration 3 RMS(Cart)= 0.00048019 RMS(Int)= 0.00441690 Iteration 4 RMS(Cart)= 0.00014512 RMS(Int)= 0.00450054 Iteration 5 RMS(Cart)= 0.00004386 RMS(Int)= 0.00452662 Iteration 6 RMS(Cart)= 0.00001326 RMS(Int)= 0.00453457 Iteration 7 RMS(Cart)= 0.00000401 RMS(Int)= 0.00453698 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00453771 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00453793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.008429 0.000035 -1.511042 2 8 0 -0.107889 -0.000030 2.767802 3 1 0 0.267915 -0.000032 1.857461 4 1 0 -1.055612 0.000027 2.594075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.280000 0.000000 3 H 3.379820 0.984860 0.000000 4 H 4.236577 0.963515 1.514703 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 497.7822046 3.0539928 3.0353702 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.4769188650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4761903661 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007584 -0.000000 -0.011472 Rot= 1.000000 0.000000 0.000611 0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363276701 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000116051 -0.000000056 0.004630188 2 8 0.004729178 0.000000101 -0.015046096 3 1 -0.004600271 -0.000000026 0.010650732 4 1 -0.000012855 -0.000000019 -0.000234825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046096 RMS 0.005808457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009846993 RMS 0.004544115 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11509 R2 -0.01373 0.15683 R3 0.15141 0.08444 0.59479 R4 0.00473 -0.00557 -0.00151 0.55430 A1 0.03788 -0.00411 0.04121 0.01661 0.10494 A2 -0.03653 0.04062 -0.10636 -0.00810 -0.02779 A3 -0.00276 -0.00206 -0.00174 0.00083 0.00064 A2 A3 A2 0.08104 A3 -0.00156 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04197 0.09941 0.45417 0.55540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.90148536D-04 EMin= 2.52914334D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02250542 RMS(Int)= 0.00026159 Iteration 2 RMS(Cart)= 0.00025234 RMS(Int)= 0.00006120 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006120 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00001845 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00002147 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08803 -0.00651 0.00000 0.00000 -0.00000 8.08803 R2 6.38693 0.00187 0.00000 0.04113 0.04126 6.42819 R3 1.86111 -0.00985 0.00000 -0.02490 -0.02478 1.83633 R4 1.82078 0.00006 0.00000 0.00005 0.00005 1.82082 A1 1.78101 -0.00042 0.00000 0.00043 0.00043 1.78143 A2 2.66823 0.00121 0.00000 -0.02638 -0.02629 2.64194 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007214 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.037883 0.001800 NO RMS Displacement 0.022457 0.001200 NO Predicted change in Energy=-1.450894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.016881 0.000036 -1.511275 2 8 0 -0.110962 -0.000030 2.767690 3 1 0 0.278736 -0.000033 1.877508 4 1 0 -1.054909 0.000027 2.574373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.280000 0.000000 3 H 3.401653 0.971745 0.000000 4 H 4.215450 0.963539 1.504735 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 494.7818051 3.0546191 3.0358767 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.5337230723 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5329961029 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010457 0.000001 -0.000474 Rot= 1.000000 -0.000000 -0.000616 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363424072 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000111331 -0.000000056 0.004523065 2 8 0.000053636 0.000000138 -0.004531766 3 1 0.000063089 -0.000000060 0.000002039 4 1 -0.000005394 -0.000000022 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531766 RMS 0.001848746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003176537 RMS 0.001435402 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 251 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= -1.47D-04 DEPred=-1.45D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 3.1432D-01 1.6453D-01 Trust test= 1.02D+00 RLast= 5.48D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11513 R2 -0.01271 0.15479 R3 0.15370 0.08492 0.60623 R4 0.00475 -0.00561 -0.00148 0.55430 A1 0.03807 -0.00416 0.04198 0.01661 0.10499 A2 -0.03725 0.04063 -0.10964 -0.00811 -0.02800 A3 -0.00277 -0.00206 -0.00176 0.00083 0.00063 A2 A3 A2 0.08197 A3 -0.00156 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04224 0.09935 0.46981 0.55548 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44810893D-08 EMin= 2.52913512D-02 Quartic linear search produced a step of 0.00647. Iteration 1 RMS(Cart)= 0.00071113 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08803 -0.00318 -0.00000 0.00000 0.00000 8.08803 R2 6.42819 -0.00134 0.00027 0.00056 0.00083 6.42902 R3 1.83633 -0.00123 -0.00016 0.00001 -0.00015 1.83618 R4 1.82082 0.00000 0.00000 0.00000 0.00000 1.82083 A1 1.78143 0.00001 0.00000 -0.00004 -0.00003 1.78140 A2 2.64194 -0.00102 -0.00017 -0.00080 -0.00097 2.64097 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-2.913786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.28 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.4017 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9717 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0686 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 151.372 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01766649 RMS(Int)= 0.01252677 Iteration 2 RMS(Cart)= 0.00010290 RMS(Int)= 0.01252664 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.01252664 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01252664 Iteration 1 RMS(Cart)= 0.00528706 RMS(Int)= 0.00376793 Iteration 2 RMS(Cart)= 0.00158824 RMS(Int)= 0.00414556 Iteration 3 RMS(Cart)= 0.00047785 RMS(Int)= 0.00438793 Iteration 4 RMS(Cart)= 0.00014384 RMS(Int)= 0.00447018 Iteration 5 RMS(Cart)= 0.00004330 RMS(Int)= 0.00449571 Iteration 6 RMS(Cart)= 0.00001304 RMS(Int)= 0.00450347 Iteration 7 RMS(Cart)= 0.00000392 RMS(Int)= 0.00450581 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00450651 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00450673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.009736 0.000036 -1.534027 2 8 0 -0.110405 -0.000030 2.776797 3 1 0 0.272863 -0.000033 1.870031 4 1 0 -1.056739 0.000027 2.595496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.312000 0.000000 3 H 3.415769 0.984439 0.000000 4 H 4.260185 0.963544 1.514642 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 495.9384476 3.0088352 2.9906908 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.3915111124 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3907891347 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007627 -0.000000 -0.011545 Rot= 1.000000 0.000000 0.000601 -0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363010162 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000113550 -0.000000057 0.004500113 2 8 0.004778973 0.000000070 -0.014804150 3 1 -0.004656571 0.000000001 0.010537145 4 1 -0.000008852 -0.000000015 -0.000233108 ------------------------------------------------------------------- Cartesian Forces: Max 0.014804150 RMS 0.005737558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009772496 RMS 0.004495061 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11513 R2 -0.01271 0.15479 R3 0.15370 0.08492 0.60623 R4 0.00475 -0.00561 -0.00148 0.55430 A1 0.03807 -0.00416 0.04198 0.01661 0.10499 A2 -0.03725 0.04063 -0.10964 -0.00811 -0.02800 A3 -0.00277 -0.00206 -0.00176 0.00083 0.00063 A2 A3 A2 0.08197 A3 -0.00156 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04160 0.09935 0.46621 0.55547 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.85273146D-04 EMin= 2.52914126D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02272528 RMS(Int)= 0.00026792 Iteration 2 RMS(Cart)= 0.00025841 RMS(Int)= 0.00006230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006230 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00002056 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00002175 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.14850 -0.00638 0.00000 0.00000 -0.00000 8.14850 R2 6.45487 0.00187 0.00000 0.04141 0.04154 6.49641 R3 1.86032 -0.00977 0.00000 -0.02465 -0.02453 1.83579 R4 1.82083 0.00005 0.00000 0.00005 0.00005 1.82088 A1 1.78141 -0.00041 0.00000 0.00043 0.00043 1.78184 A2 2.65886 0.00123 0.00000 -0.02669 -0.02660 2.63227 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007216 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.038195 0.001800 NO RMS Displacement 0.022675 0.001200 NO Predicted change in Energy=-1.426525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.018232 0.000036 -1.534220 2 8 0 -0.113596 -0.000029 2.776725 3 1 0 0.283741 -0.000034 1.890243 4 1 0 -1.055929 0.000027 2.575549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.312000 0.000000 3 H 3.437751 0.971457 0.000000 4 H 4.238751 0.963568 1.504779 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 492.9885697 3.0094493 2.9911896 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.4478972698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4471767795 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010533 0.000001 -0.000413 Rot= 1.000000 -0.000000 -0.000606 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.363155057 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000109216 -0.000000056 0.004399004 2 8 0.000051330 0.000000124 -0.004408547 3 1 0.000063234 -0.000000050 0.000002941 4 1 -0.000005349 -0.000000019 0.000006602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408547 RMS 0.001798267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003095737 RMS 0.001397658 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 251 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= -1.45D-04 DEPred=-1.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 3.1432D-01 1.6527D-01 Trust test= 1.02D+00 RLast= 5.51D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.01168 0.15273 R3 0.15604 0.08543 0.61796 R4 0.00478 -0.00565 -0.00145 0.55430 A1 0.03826 -0.00421 0.04276 0.01661 0.10504 A2 -0.03796 0.04059 -0.11296 -0.00812 -0.02822 A3 -0.00278 -0.00205 -0.00178 0.00083 0.00063 A2 A3 A2 0.08290 A3 -0.00155 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04186 0.09930 0.48236 0.55558 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43198415D-08 EMin= 2.52912592D-02 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00071402 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.14850 -0.00310 -0.00000 0.00000 0.00000 8.14850 R2 6.49641 -0.00130 0.00028 0.00056 0.00085 6.49725 R3 1.83579 -0.00118 -0.00017 0.00000 -0.00016 1.83563 R4 1.82088 0.00000 0.00000 0.00000 0.00000 1.82088 A1 1.78184 0.00001 0.00000 -0.00003 -0.00003 1.78181 A2 2.63227 -0.00101 -0.00018 -0.00079 -0.00097 2.63130 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-2.959981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.312 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.4378 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9715 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0917 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 150.8179 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01779200 RMS(Int)= 0.01250088 Iteration 2 RMS(Cart)= 0.00010400 RMS(Int)= 0.01250074 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01250074 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01250074 Iteration 1 RMS(Cart)= 0.00530271 RMS(Int)= 0.00374478 Iteration 2 RMS(Cart)= 0.00158645 RMS(Int)= 0.00411927 Iteration 3 RMS(Cart)= 0.00047537 RMS(Int)= 0.00435858 Iteration 4 RMS(Cart)= 0.00014251 RMS(Int)= 0.00443942 Iteration 5 RMS(Cart)= 0.00004273 RMS(Int)= 0.00446441 Iteration 6 RMS(Cart)= 0.00001281 RMS(Int)= 0.00447197 Iteration 7 RMS(Cart)= 0.00000384 RMS(Int)= 0.00447425 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00447493 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00447513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.011062 0.000036 -1.557021 2 8 0 -0.112946 -0.000029 2.785784 3 1 0 0.277811 -0.000034 1.882665 4 1 0 -1.057819 0.000027 2.596868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.344000 0.000000 3 H 3.451795 0.984030 0.000000 4 H 4.283748 0.963574 1.514593 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 494.1082234 2.9646664 2.9469844 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.3073842957 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3066686086 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007672 -0.000000 -0.011617 Rot= 1.000000 0.000000 0.000592 -0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362750993 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000110996 -0.000000057 0.004375765 2 8 0.004827375 0.000000039 -0.014565316 3 1 -0.004711585 0.000000028 0.010420977 4 1 -0.000004794 -0.000000010 -0.000231426 ------------------------------------------------------------------- Cartesian Forces: Max 0.014565316 RMS 0.005667605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009698593 RMS 0.004446789 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11518 R2 -0.01168 0.15273 R3 0.15604 0.08543 0.61796 R4 0.00478 -0.00565 -0.00145 0.55430 A1 0.03826 -0.00421 0.04276 0.01661 0.10504 A2 -0.03796 0.04059 -0.11296 -0.00812 -0.02822 A3 -0.00278 -0.00205 -0.00178 0.00083 0.00063 A2 A3 A2 0.08290 A3 -0.00155 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04122 0.09930 0.47859 0.55556 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.80348769D-04 EMin= 2.52913583D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02293316 RMS(Int)= 0.00027402 Iteration 2 RMS(Cart)= 0.00026427 RMS(Int)= 0.00006329 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006329 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00002079 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00002198 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.20897 -0.00625 0.00000 0.00000 -0.00000 8.20897 R2 6.52295 0.00187 0.00000 0.04169 0.04182 6.56476 R3 1.85955 -0.00970 0.00000 -0.02440 -0.02428 1.83527 R4 1.82089 0.00005 0.00000 0.00004 0.00004 1.82093 A1 1.78181 -0.00041 0.00000 0.00043 0.00043 1.78224 A2 2.64945 0.00126 0.00000 -0.02697 -0.02688 2.62258 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007216 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.038496 0.001800 NO RMS Displacement 0.022880 0.001200 NO Predicted change in Energy=-1.401915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.019595 0.000037 -1.557176 2 8 0 -0.116254 -0.000029 2.785748 3 1 0 0.288732 -0.000035 1.903037 4 1 0 -1.056899 0.000027 2.576688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.344000 0.000000 3 H 3.473922 0.971181 0.000000 4 H 4.262022 0.963597 1.504834 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 491.2141285 2.9652673 2.9474745 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.3633406015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3626263564 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010603 0.000001 -0.000359 Rot= 1.000000 -0.000000 -0.000595 -0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362893389 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000107041 -0.000000056 0.004280212 2 8 0.000049619 0.000000110 -0.004290965 3 1 0.000062713 -0.000000039 0.000004272 4 1 -0.000005291 -0.000000014 0.000006480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290965 RMS 0.001750013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018452 RMS 0.001361546 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 251 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-04 DEPred=-1.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 3.1432D-01 1.6597D-01 Trust test= 1.02D+00 RLast= 5.53D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11524 R2 -0.01065 0.15065 R3 0.15841 0.08596 0.62995 R4 0.00480 -0.00569 -0.00142 0.55430 A1 0.03845 -0.00426 0.04355 0.01661 0.10509 A2 -0.03866 0.04053 -0.11631 -0.00813 -0.02844 A3 -0.00278 -0.00204 -0.00179 0.00083 0.00063 A2 A3 A2 0.08383 A3 -0.00155 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04146 0.09925 0.49520 0.55573 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.33081342D-08 EMin= 2.52911371D-02 Quartic linear search produced a step of 0.00705. Iteration 1 RMS(Cart)= 0.00071333 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.20897 -0.00302 -0.00000 0.00000 0.00000 8.20897 R2 6.56476 -0.00125 0.00029 0.00056 0.00086 6.56562 R3 1.83527 -0.00114 -0.00017 0.00000 -0.00017 1.83510 R4 1.82093 0.00000 0.00000 0.00000 0.00000 1.82094 A1 1.78224 0.00001 0.00000 -0.00003 -0.00003 1.78221 A2 2.62258 -0.00099 -0.00019 -0.00078 -0.00097 2.62161 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-2.970141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.344 -DE/DX = -0.003 ! ! R2 R(1,3) 3.4739 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9712 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1151 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 150.2625 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01791685 RMS(Int)= 0.01247458 Iteration 2 RMS(Cart)= 0.00010503 RMS(Int)= 0.01247443 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.01247443 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01247443 Iteration 1 RMS(Cart)= 0.00531759 RMS(Int)= 0.00372137 Iteration 2 RMS(Cart)= 0.00158430 RMS(Int)= 0.00409268 Iteration 3 RMS(Cart)= 0.00047276 RMS(Int)= 0.00432890 Iteration 4 RMS(Cart)= 0.00014114 RMS(Int)= 0.00440835 Iteration 5 RMS(Cart)= 0.00004214 RMS(Int)= 0.00443280 Iteration 6 RMS(Cart)= 0.00001258 RMS(Int)= 0.00444017 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00444237 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00444303 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00444323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.012400 0.000037 -1.580025 2 8 0 -0.115509 -0.000029 2.794760 3 1 0 0.282745 -0.000035 1.895358 4 1 0 -1.058852 0.000027 2.598204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.376000 0.000000 3 H 3.487892 0.983632 0.000000 4 H 4.307279 0.963603 1.514555 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 492.2954732 2.9214569 2.9042222 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.2245092877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2237996614 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007719 0.000000 -0.011688 Rot= 1.000000 0.000000 0.000582 -0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362498875 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000108434 -0.000000058 0.004256555 2 8 0.004874084 0.000000008 -0.014329438 3 1 -0.004764934 0.000000055 0.010302639 4 1 -0.000000716 -0.000000005 -0.000229756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014329438 RMS 0.005598521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009625144 RMS 0.004399211 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11524 R2 -0.01065 0.15065 R3 0.15841 0.08596 0.62995 R4 0.00480 -0.00569 -0.00142 0.55430 A1 0.03845 -0.00426 0.04355 0.01661 0.10509 A2 -0.03866 0.04053 -0.11631 -0.00813 -0.02844 A3 -0.00278 -0.00204 -0.00179 0.00083 0.00063 A2 A3 A2 0.08383 A3 -0.00155 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04083 0.09925 0.49127 0.55569 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75414547D-04 EMin= 2.52912725D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02313050 RMS(Int)= 0.00027992 Iteration 2 RMS(Cart)= 0.00026994 RMS(Int)= 0.00006416 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006416 Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00001908 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00002098 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.26944 -0.00613 0.00000 0.00000 -0.00000 8.26944 R2 6.59116 0.00186 0.00000 0.04196 0.04209 6.63325 R3 1.85879 -0.00963 0.00000 -0.02415 -0.02403 1.83477 R4 1.82095 0.00005 0.00000 0.00004 0.00004 1.82099 A1 1.78222 -0.00041 0.00000 0.00043 0.00043 1.78266 A2 2.64002 0.00128 0.00000 -0.02724 -0.02714 2.61288 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007215 0.000450 NO RMS Force 0.003695 0.000300 NO Maximum Displacement 0.038790 0.001800 NO RMS Displacement 0.023075 0.001200 NO Predicted change in Energy=-1.377260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.020966 0.000037 -1.580147 2 8 0 -0.118931 -0.000029 2.794756 3 1 0 0.293697 -0.000035 1.915885 4 1 0 -1.057816 0.000027 2.577803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.376000 0.000000 3 H 3.510163 0.970916 0.000000 4 H 4.285277 0.963625 1.504900 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 489.4618551 2.9220437 2.9047029 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.2800288673 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2793206350 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010667 0.000001 -0.000309 Rot= 1.000000 -0.000000 -0.000585 0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362638766 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000104882 -0.000000056 0.004165957 2 8 0.000048006 0.000000097 -0.004177864 3 1 0.000062131 -0.000000030 0.000005552 4 1 -0.000005255 -0.000000011 0.000006355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177864 RMS 0.001703599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944078 RMS 0.001326798 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 251 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= -1.40D-04 DEPred=-1.38D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 3.1432D-01 1.6664D-01 Trust test= 1.02D+00 RLast= 5.55D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11531 R2 -0.00962 0.14857 R3 0.16081 0.08650 0.64218 R4 0.00482 -0.00573 -0.00139 0.55430 A1 0.03865 -0.00430 0.04434 0.01661 0.10513 A2 -0.03935 0.04043 -0.11969 -0.00813 -0.02865 A3 -0.00279 -0.00204 -0.00181 0.00083 0.00063 A2 A3 A2 0.08476 A3 -0.00154 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04105 0.09921 0.50826 0.55596 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.21680395D-08 EMin= 2.52909872D-02 Quartic linear search produced a step of 0.00733. Iteration 1 RMS(Cart)= 0.00071184 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.26944 -0.00294 -0.00000 0.00000 0.00000 8.26944 R2 6.63325 -0.00121 0.00031 0.00057 0.00087 6.63412 R3 1.83477 -0.00110 -0.00018 0.00000 -0.00017 1.83459 R4 1.82099 0.00000 0.00000 0.00000 0.00000 1.82099 A1 1.78266 0.00001 0.00000 -0.00003 -0.00003 1.78263 A2 2.61288 -0.00098 -0.00020 -0.00076 -0.00096 2.61192 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-2.973939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.376 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.5102 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9709 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1386 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 149.707 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01804082 RMS(Int)= 0.01244793 Iteration 2 RMS(Cart)= 0.00010599 RMS(Int)= 0.01244778 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.01244778 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01244778 Iteration 1 RMS(Cart)= 0.00533167 RMS(Int)= 0.00369775 Iteration 2 RMS(Cart)= 0.00158179 RMS(Int)= 0.00406584 Iteration 3 RMS(Cart)= 0.00047003 RMS(Int)= 0.00429898 Iteration 4 RMS(Cart)= 0.00013974 RMS(Int)= 0.00437702 Iteration 5 RMS(Cart)= 0.00004155 RMS(Int)= 0.00440094 Iteration 6 RMS(Cart)= 0.00001235 RMS(Int)= 0.00440811 Iteration 7 RMS(Cart)= 0.00000367 RMS(Int)= 0.00441025 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00441089 Iteration 9 RMS(Cart)= 0.00000032 RMS(Int)= 0.00441107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.013747 0.000037 -1.603042 2 8 0 -0.118092 -0.000028 2.803723 3 1 0 0.287659 -0.000035 1.908103 4 1 0 -1.059836 0.000026 2.599512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.408000 0.000000 3 H 3.524058 0.983244 0.000000 4 H 4.330792 0.963631 1.514527 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 490.5029899 2.8791783 2.8623766 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.1428608545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1421570609 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007765 0.000000 -0.011757 Rot= 1.000000 0.000000 0.000572 -0.000000 Ang= 0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362253547 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000105934 -0.000000058 0.004141696 2 8 0.004918702 -0.000000021 -0.014095903 3 1 -0.004816116 0.000000080 0.010182267 4 1 0.000003347 -0.000000001 -0.000228059 ------------------------------------------------------------------- Cartesian Forces: Max 0.014095903 RMS 0.005530058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009551723 RMS 0.004352103 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11531 R2 -0.00962 0.14857 R3 0.16081 0.08650 0.64218 R4 0.00482 -0.00573 -0.00139 0.55430 A1 0.03865 -0.00430 0.04434 0.01661 0.10513 A2 -0.03935 0.04043 -0.11969 -0.00813 -0.02865 A3 -0.00279 -0.00204 -0.00181 0.00083 0.00063 A2 A3 A2 0.08476 A3 -0.00154 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04042 0.09921 0.50419 0.55589 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.70493684D-04 EMin= 2.52911573D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02332102 RMS(Int)= 0.00028569 Iteration 2 RMS(Cart)= 0.00027549 RMS(Int)= 0.00006496 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006496 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00002234 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.32991 -0.00600 0.00000 0.00000 -0.00000 8.32991 R2 6.65950 0.00185 0.00000 0.04222 0.04236 6.70186 R3 1.85806 -0.00955 0.00000 -0.02390 -0.02378 1.83428 R4 1.82100 0.00005 0.00000 0.00004 0.00004 1.82104 A1 1.78264 -0.00041 0.00000 0.00043 0.00043 1.78307 A2 2.63058 0.00130 0.00000 -0.02750 -0.02739 2.60319 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007213 0.000450 NO RMS Force 0.003680 0.000300 NO Maximum Displacement 0.039081 0.001800 NO RMS Displacement 0.023262 0.001200 NO Predicted change in Energy=-1.352673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.022341 0.000038 -1.603133 2 8 0 -0.121627 -0.000028 2.803748 3 1 0 0.298633 -0.000036 1.928784 4 1 0 -1.058681 0.000027 2.578898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.408000 0.000000 3 H 3.546472 0.970660 0.000000 4 H 4.308525 0.963653 1.504975 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 487.7334485 2.8797506 2.8628474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.1979396747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1972372252 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010727 0.000000 -0.000265 Rot= 1.000000 -0.000000 -0.000574 0.000000 Ang= -0.07 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362390938 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000102810 -0.000000056 0.004055484 2 8 0.000046006 0.000000085 -0.004068035 3 1 0.000062065 -0.000000022 0.000006277 4 1 -0.000005261 -0.000000007 0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068035 RMS 0.001658627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871992 RMS 0.001293137 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 251 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= -1.37D-04 DEPred=-1.35D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 3.1432D-01 1.6731D-01 Trust test= 1.02D+00 RLast= 5.58D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11540 R2 -0.00860 0.14648 R3 0.16326 0.08707 0.65468 R4 0.00485 -0.00577 -0.00136 0.55430 A1 0.03884 -0.00435 0.04515 0.01661 0.10518 A2 -0.04003 0.04031 -0.12310 -0.00814 -0.02887 A3 -0.00280 -0.00203 -0.00183 0.00083 0.00063 A2 A3 A2 0.08570 A3 -0.00154 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04062 0.09917 0.52149 0.55637 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14846705D-08 EMin= 2.52908111D-02 Quartic linear search produced a step of 0.00758. Iteration 1 RMS(Cart)= 0.00071176 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.32991 -0.00287 -0.00000 0.00000 0.00000 8.32991 R2 6.70186 -0.00118 0.00032 0.00057 0.00089 6.70275 R3 1.83428 -0.00106 -0.00018 0.00000 -0.00017 1.83411 R4 1.82104 0.00000 0.00000 0.00000 0.00000 1.82104 A1 1.78307 0.00001 0.00000 -0.00003 -0.00002 1.78305 A2 2.60319 -0.00097 -0.00021 -0.00075 -0.00096 2.60223 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-2.993724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.408 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.5465 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9707 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1625 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 149.1516 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01816377 RMS(Int)= 0.01242095 Iteration 2 RMS(Cart)= 0.00010689 RMS(Int)= 0.01242079 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.01242079 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01242079 Iteration 1 RMS(Cart)= 0.00534493 RMS(Int)= 0.00367392 Iteration 2 RMS(Cart)= 0.00157895 RMS(Int)= 0.00403879 Iteration 3 RMS(Cart)= 0.00046719 RMS(Int)= 0.00426883 Iteration 4 RMS(Cart)= 0.00013830 RMS(Int)= 0.00434548 Iteration 5 RMS(Cart)= 0.00004095 RMS(Int)= 0.00436886 Iteration 6 RMS(Cart)= 0.00001212 RMS(Int)= 0.00437584 Iteration 7 RMS(Cart)= 0.00000359 RMS(Int)= 0.00437792 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00437853 Iteration 9 RMS(Cart)= 0.00000031 RMS(Int)= 0.00437871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.015101 0.000038 -1.626072 2 8 0 -0.120692 -0.000028 2.812672 3 1 0 0.292548 -0.000036 1.920901 4 1 0 -1.060771 0.000026 2.600797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.440000 0.000000 3 H 3.560291 0.982864 0.000000 4 H 4.354291 0.963659 1.514507 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 488.7320521 2.8378040 2.8214215 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.0624157262 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0617175399 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007810 0.000000 -0.011822 Rot= 1.000000 0.000000 0.000562 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362014803 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000103558 -0.000000059 0.004030440 2 8 0.004960884 -0.000000048 -0.013863980 3 1 -0.004864694 0.000000103 0.010059834 4 1 0.000007368 0.000000004 -0.000226294 ------------------------------------------------------------------- Cartesian Forces: Max 0.013863980 RMS 0.005461931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009477848 RMS 0.004305217 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11540 R2 -0.00860 0.14648 R3 0.16326 0.08707 0.65468 R4 0.00485 -0.00577 -0.00136 0.55430 A1 0.03884 -0.00435 0.04515 0.01661 0.10518 A2 -0.04003 0.04031 -0.12310 -0.00814 -0.02887 A3 -0.00280 -0.00203 -0.00183 0.00083 0.00063 A2 A3 A2 0.08570 A3 -0.00154 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.04001 0.09917 0.51731 0.55624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.65592606D-04 EMin= 2.52910144D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350903 RMS(Int)= 0.00029146 Iteration 2 RMS(Cart)= 0.00028102 RMS(Int)= 0.00006573 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006573 Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00001937 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002248 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00588 0.00000 0.00000 -0.00000 8.39038 R2 6.72797 0.00184 0.00000 0.04250 0.04263 6.77060 R3 1.85734 -0.00948 0.00000 -0.02365 -0.02353 1.83381 R4 1.82105 0.00004 0.00000 0.00004 0.00004 1.82109 A1 1.78306 -0.00041 0.00000 0.00044 0.00044 1.78349 A2 2.62114 0.00132 0.00000 -0.02774 -0.02764 2.59350 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007208 0.000450 NO RMS Force 0.003664 0.000300 NO Maximum Displacement 0.039373 0.001800 NO RMS Displacement 0.023448 0.001200 NO Predicted change in Energy=-1.328186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.023721 0.000038 -1.626136 2 8 0 -0.124341 -0.000028 2.812723 3 1 0 0.303538 -0.000037 1.941736 4 1 0 -1.059492 0.000027 2.579974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.440000 0.000000 3 H 3.582850 0.970412 0.000000 4 H 4.331764 0.963681 1.505058 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 486.0290159 2.8383616 2.8218821 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.1170500899 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1163531964 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010786 0.000000 -0.000223 Rot= 1.000000 -0.000000 -0.000563 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.362149704 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000100905 -0.000000055 0.003947998 2 8 0.000043298 0.000000074 -0.003960630 3 1 0.000062924 -0.000000015 0.000006381 4 1 -0.000005317 -0.000000004 0.000006251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003960630 RMS 0.001614760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801695 RMS 0.001260341 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 251 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= -1.35D-04 DEPred=-1.33D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 3.1432D-01 1.6798D-01 Trust test= 1.02D+00 RLast= 5.60D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11551 R2 -0.00758 0.14437 R3 0.16578 0.08765 0.66755 R4 0.00487 -0.00580 -0.00134 0.55430 A1 0.03904 -0.00439 0.04598 0.01661 0.10523 A2 -0.04071 0.04015 -0.12657 -0.00815 -0.02910 A3 -0.00280 -0.00202 -0.00185 0.00083 0.00063 A2 A3 A2 0.08663 A3 -0.00153 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.04018 0.09914 0.53461 0.55733 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19195718D-08 EMin= 2.52906100D-02 Quartic linear search produced a step of 0.00784. Iteration 1 RMS(Cart)= 0.00071704 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00280 -0.00000 0.00000 0.00000 8.39038 R2 6.77060 -0.00114 0.00033 0.00058 0.00091 6.77152 R3 1.83381 -0.00102 -0.00018 0.00000 -0.00018 1.83363 R4 1.82109 0.00000 0.00000 0.00000 0.00000 1.82110 A1 1.78349 0.00001 0.00000 -0.00003 -0.00002 1.78347 A2 2.59350 -0.00096 -0.00022 -0.00075 -0.00096 2.59253 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-3.065440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.44 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.5828 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9704 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1866 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 148.5963 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01828569 RMS(Int)= 0.01239364 Iteration 2 RMS(Cart)= 0.00010773 RMS(Int)= 0.01239348 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.01239348 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01239348 Iteration 1 RMS(Cart)= 0.00535736 RMS(Int)= 0.00364991 Iteration 2 RMS(Cart)= 0.00157576 RMS(Int)= 0.00401152 Iteration 3 RMS(Cart)= 0.00046423 RMS(Int)= 0.00423846 Iteration 4 RMS(Cart)= 0.00013683 RMS(Int)= 0.00431372 Iteration 5 RMS(Cart)= 0.00004034 RMS(Int)= 0.00433657 Iteration 6 RMS(Cart)= 0.00001189 RMS(Int)= 0.00434337 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00434538 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00434597 Iteration 9 RMS(Cart)= 0.00000030 RMS(Int)= 0.00434614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.016465 0.000038 -1.649117 2 8 0 -0.123311 -0.000028 2.821606 3 1 0 0.297416 -0.000037 1.933756 4 1 0 -1.061655 0.000026 2.602052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.472000 0.000000 3 H 3.596596 0.982492 0.000000 4 H 4.377769 0.963687 1.514494 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 486.9822061 2.7973086 2.7813321 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.9831536017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9824608007 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007850 0.000000 -0.011884 Rot= 1.000000 0.000000 0.000552 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361782492 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000101378 -0.000000059 0.003922011 2 8 0.005000207 -0.000000074 -0.013632685 3 1 -0.004910119 0.000000125 0.009935080 4 1 0.000011291 0.000000008 -0.000224405 ------------------------------------------------------------------- Cartesian Forces: Max 0.013632685 RMS 0.005393748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009402834 RMS 0.004258218 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11551 R2 -0.00758 0.14437 R3 0.16578 0.08765 0.66755 R4 0.00487 -0.00580 -0.00134 0.55430 A1 0.03904 -0.00439 0.04598 0.01661 0.10523 A2 -0.04071 0.04015 -0.12657 -0.00815 -0.02910 A3 -0.00280 -0.00202 -0.00185 0.00083 0.00063 A2 A3 A2 0.08663 A3 -0.00153 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03957 0.09913 0.53049 0.55696 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.60718579D-04 EMin= 2.52908448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02370232 RMS(Int)= 0.00029742 Iteration 2 RMS(Cart)= 0.00028673 RMS(Int)= 0.00006653 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006653 Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00002263 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.45085 -0.00576 0.00000 0.00000 -0.00000 8.45085 R2 6.79658 0.00183 0.00000 0.04278 0.04292 6.83950 R3 1.85664 -0.00940 0.00000 -0.02341 -0.02329 1.83335 R4 1.82110 0.00004 0.00000 0.00004 0.00004 1.82114 A1 1.78348 -0.00040 0.00000 0.00044 0.00044 1.78392 A2 2.61168 0.00134 0.00000 -0.02800 -0.02789 2.58379 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.003648 0.000300 NO Maximum Displacement 0.039751 0.001800 NO RMS Displacement 0.023639 0.001200 NO Predicted change in Energy=-1.303830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.025113 0.000039 -1.649154 2 8 0 -0.127076 -0.000028 2.821683 3 1 0 0.308421 -0.000037 1.954751 4 1 0 -1.060249 0.000027 2.581017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.472000 0.000000 3 H 3.619306 0.970169 0.000000 4 H 4.354980 0.963708 1.505147 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 484.3465429 2.7978517 2.7817826 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 20.0373408941 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0366493338 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010848 0.000000 -0.000184 Rot= 1.000000 -0.000000 -0.000552 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361914917 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000099238 -0.000000055 0.003842825 2 8 0.000039308 0.000000063 -0.003854525 3 1 0.000065389 -0.000000008 0.000005361 4 1 -0.000005458 -0.000000001 0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854525 RMS 0.001571635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732642 RMS 0.001228172 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 251 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= -1.32D-04 DEPred=-1.30D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 3.1432D-01 1.6871D-01 Trust test= 1.02D+00 RLast= 5.62D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11564 R2 -0.00655 0.14222 R3 0.16840 0.08824 0.68094 R4 0.00489 -0.00583 -0.00131 0.55430 A1 0.03924 -0.00443 0.04684 0.01661 0.10529 A2 -0.04140 0.03997 -0.13015 -0.00815 -0.02933 A3 -0.00281 -0.00201 -0.00187 0.00083 0.00063 A2 A3 A2 0.08759 A3 -0.00153 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03970 0.09911 0.54610 0.56049 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41429880D-08 EMin= 2.52903839D-02 Quartic linear search produced a step of 0.00810. Iteration 1 RMS(Cart)= 0.00073021 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.45085 -0.00273 -0.00000 0.00000 0.00000 8.45085 R2 6.83950 -0.00110 0.00035 0.00059 0.00094 6.84044 R3 1.83335 -0.00098 -0.00019 0.00000 -0.00018 1.83317 R4 1.82114 0.00000 0.00000 0.00000 0.00000 1.82115 A1 1.78392 0.00001 0.00000 -0.00002 -0.00002 1.78389 A2 2.58379 -0.00095 -0.00023 -0.00075 -0.00098 2.58281 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-3.217951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.472 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.6193 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9702 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2108 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 148.0401 -DE/DX = -0.001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01840673 RMS(Int)= 0.01236596 Iteration 2 RMS(Cart)= 0.00010850 RMS(Int)= 0.01236579 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.01236579 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01236579 Iteration 1 RMS(Cart)= 0.00536898 RMS(Int)= 0.00362568 Iteration 2 RMS(Cart)= 0.00157222 RMS(Int)= 0.00398401 Iteration 3 RMS(Cart)= 0.00046115 RMS(Int)= 0.00420783 Iteration 4 RMS(Cart)= 0.00013532 RMS(Int)= 0.00428170 Iteration 5 RMS(Cart)= 0.00003972 RMS(Int)= 0.00430403 Iteration 6 RMS(Cart)= 0.00001166 RMS(Int)= 0.00431064 Iteration 7 RMS(Cart)= 0.00000342 RMS(Int)= 0.00431259 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00431316 Iteration 9 RMS(Cart)= 0.00000029 RMS(Int)= 0.00431332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.017845 0.000039 -1.672174 2 8 0 -0.125954 -0.000027 2.830528 3 1 0 0.302271 -0.000038 1.946678 4 1 0 -1.062488 0.000026 2.603264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.504000 0.000000 3 H 3.632983 0.982124 0.000000 4 H 4.401210 0.963714 1.514487 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 485.2508674 2.7576681 2.7420849 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.9050560353 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9043684022 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007886 0.000000 -0.011942 Rot= 1.000000 0.000000 0.000542 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361556512 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000099443 -0.000000059 0.003815921 2 8 0.005036253 -0.000000101 -0.013400907 3 1 -0.004951903 0.000000148 0.009807334 4 1 0.000015094 0.000000012 -0.000222348 ------------------------------------------------------------------- Cartesian Forces: Max 0.013400907 RMS 0.005325052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009325861 RMS 0.004210722 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11564 R2 -0.00655 0.14222 R3 0.16840 0.08824 0.68094 R4 0.00489 -0.00583 -0.00131 0.55430 A1 0.03924 -0.00443 0.04684 0.01661 0.10529 A2 -0.04140 0.03997 -0.13015 -0.00815 -0.02933 A3 -0.00281 -0.00201 -0.00187 0.00083 0.00063 A2 A3 A2 0.08759 A3 -0.00153 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03910 0.09910 0.54286 0.55907 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.55849406D-04 EMin= 2.52906489D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02390802 RMS(Int)= 0.00030378 Iteration 2 RMS(Cart)= 0.00029276 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006743 Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00001968 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00002282 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.51133 -0.00564 0.00000 0.00000 -0.00000 8.51133 R2 6.86534 0.00182 0.00000 0.04309 0.04322 6.90857 R3 1.85595 -0.00933 0.00000 -0.02316 -0.02304 1.83291 R4 1.82116 0.00004 0.00000 0.00004 0.00004 1.82119 A1 1.78390 -0.00040 0.00000 0.00044 0.00044 1.78434 A2 2.60219 0.00135 0.00000 -0.02827 -0.02816 2.57403 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007192 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.040172 0.001800 NO RMS Displacement 0.023842 0.001200 NO Predicted change in Energy=-1.279492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.026524 0.000039 -1.672184 2 8 0 -0.129838 -0.000028 2.830631 3 1 0 0.313296 -0.000038 1.967844 4 1 0 -1.060950 0.000027 2.582006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.504000 0.000000 3 H 3.655856 0.969932 0.000000 4 H 4.378147 0.963734 1.505240 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 482.6821268 2.7581974 2.7425258 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.9587909240 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9581044790 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010918 0.000000 -0.000144 Rot= 1.000000 -0.000000 -0.000541 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361686459 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000097812 -0.000000055 0.003739868 2 8 0.000033750 0.000000052 -0.003749221 3 1 0.000069748 -0.000000000 0.000002791 4 1 -0.000005686 0.000000003 0.000006562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749221 RMS 0.001529132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664666 RMS 0.001196556 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 251 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= -1.30D-04 DEPred=-1.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 3.1432D-01 1.6951D-01 Trust test= 1.02D+00 RLast= 5.65D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11582 R2 -0.00552 0.14003 R3 0.17118 0.08885 0.69504 R4 0.00491 -0.00587 -0.00128 0.55429 A1 0.03945 -0.00448 0.04775 0.01661 0.10534 A2 -0.04211 0.03975 -0.13388 -0.00816 -0.02957 A3 -0.00282 -0.00201 -0.00189 0.00083 0.00063 A2 A3 A2 0.08858 A3 -0.00152 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03920 0.09909 0.55170 0.57030 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81973610D-08 EMin= 2.52901320D-02 Quartic linear search produced a step of 0.00831. Iteration 1 RMS(Cart)= 0.00074995 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.51133 -0.00266 -0.00000 0.00000 0.00000 8.51133 R2 6.90857 -0.00107 0.00036 0.00061 0.00098 6.90954 R3 1.83291 -0.00094 -0.00019 0.00000 -0.00019 1.83272 R4 1.82119 0.00000 0.00000 0.00000 0.00000 1.82120 A1 1.78434 0.00001 0.00000 -0.00002 -0.00002 1.78432 A2 2.57403 -0.00094 -0.00023 -0.00077 -0.00100 2.57303 A3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-3.445829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.504 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.6559 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9699 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2351 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 147.4811 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01852710 RMS(Int)= 0.01233783 Iteration 2 RMS(Cart)= 0.00010922 RMS(Int)= 0.01233766 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.01233766 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01233766 Iteration 1 RMS(Cart)= 0.00537978 RMS(Int)= 0.00360116 Iteration 2 RMS(Cart)= 0.00156831 RMS(Int)= 0.00395618 Iteration 3 RMS(Cart)= 0.00045794 RMS(Int)= 0.00417688 Iteration 4 RMS(Cart)= 0.00013378 RMS(Int)= 0.00424936 Iteration 5 RMS(Cart)= 0.00003909 RMS(Int)= 0.00427117 Iteration 6 RMS(Cart)= 0.00001142 RMS(Int)= 0.00427759 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00427947 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00428002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.019248 0.000039 -1.695240 2 8 0 -0.128625 -0.000027 2.839441 3 1 0 0.307126 -0.000038 1.959683 4 1 0 -1.063269 0.000026 2.604413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.536000 0.000000 3 H 3.669466 0.981760 0.000000 4 H 4.424589 0.963741 1.514483 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 483.5341818 2.7188600 2.7036577 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.8281029142 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8274202361 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007917 0.000001 -0.011996 Rot= 1.000000 0.000000 0.000531 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361336758 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000097727 -0.000000060 0.003712311 2 8 0.005068954 -0.000000129 -0.013168110 3 1 -0.004990024 0.000000171 0.009675916 4 1 0.000018796 0.000000017 -0.000220117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013168110 RMS 0.005255606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009246511 RMS 0.004162545 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11582 R2 -0.00552 0.14003 R3 0.17118 0.08885 0.69504 R4 0.00491 -0.00587 -0.00128 0.55429 A1 0.03945 -0.00448 0.04775 0.01661 0.10534 A2 -0.04211 0.03975 -0.13388 -0.00816 -0.02957 A3 -0.00282 -0.00201 -0.00189 0.00083 0.00063 A2 A3 A2 0.08858 A3 -0.00152 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03861 0.09908 0.55059 0.56657 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50931582D-04 EMin= 2.52904259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02412751 RMS(Int)= 0.00031059 Iteration 2 RMS(Cart)= 0.00029915 RMS(Int)= 0.00006846 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006846 Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00002320 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57180 -0.00553 0.00000 0.00000 0.00000 8.57180 R2 6.93429 0.00180 0.00000 0.04342 0.04355 6.97784 R3 1.85526 -0.00925 0.00000 -0.02291 -0.02279 1.83247 R4 1.82121 0.00004 0.00000 0.00004 0.00004 1.82124 A1 1.78433 -0.00040 0.00000 0.00044 0.00044 1.78477 A2 2.59264 0.00136 0.00000 -0.02856 -0.02845 2.56419 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007179 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.040615 0.001800 NO RMS Displacement 0.024059 0.001200 NO Predicted change in Energy=-1.254879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.027963 0.000040 -1.695223 2 8 0 -0.132635 -0.000027 2.839569 3 1 0 0.318177 -0.000039 1.981031 4 1 0 -1.061595 0.000027 2.582920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.536000 0.000000 3 H 3.692513 0.969701 0.000000 4 H 4.401239 0.963761 1.505338 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 481.0317237 2.7193758 2.7040890 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.8813709164 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8806893739 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010996 0.000000 -0.000104 Rot= 1.000000 -0.000000 -0.000531 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361464195 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000096534 -0.000000055 0.003639651 2 8 0.000027213 0.000000038 -0.003645738 3 1 0.000075256 0.000000009 -0.000000775 4 1 -0.000005935 0.000000008 0.000006862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645738 RMS 0.001487567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598247 RMS 0.001165702 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 251 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-04 DEPred=-1.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 3.1432D-01 1.7039D-01 Trust test= 1.02D+00 RLast= 5.68D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11603 R2 -0.00448 0.13776 R3 0.17414 0.08946 0.71001 R4 0.00493 -0.00590 -0.00124 0.55429 A1 0.03968 -0.00453 0.04871 0.01661 0.10540 A2 -0.04285 0.03951 -0.13779 -0.00817 -0.02982 A3 -0.00283 -0.00200 -0.00192 0.00083 0.00063 A2 A3 A2 0.08959 A3 -0.00151 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03866 0.09907 0.55326 0.58504 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.31982943D-08 EMin= 2.52898530D-02 Quartic linear search produced a step of 0.00850. Iteration 1 RMS(Cart)= 0.00077210 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57180 -0.00260 0.00000 0.00000 0.00000 8.57180 R2 6.97784 -0.00103 0.00037 0.00064 0.00101 6.97885 R3 1.83247 -0.00090 -0.00019 0.00000 -0.00019 1.83228 R4 1.82124 0.00000 0.00000 0.00000 0.00000 1.82125 A1 1.78477 0.00001 0.00000 -0.00002 -0.00002 1.78475 A2 2.56419 -0.00094 -0.00024 -0.00079 -0.00103 2.56316 A3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-3.713347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.536 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6925 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9697 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2595 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 146.9175 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01864699 RMS(Int)= 0.01230921 Iteration 2 RMS(Cart)= 0.00010987 RMS(Int)= 0.01230903 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.01230903 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01230903 Iteration 1 RMS(Cart)= 0.00538976 RMS(Int)= 0.00357632 Iteration 2 RMS(Cart)= 0.00156404 RMS(Int)= 0.00392798 Iteration 3 RMS(Cart)= 0.00045461 RMS(Int)= 0.00414553 Iteration 4 RMS(Cart)= 0.00013220 RMS(Int)= 0.00421662 Iteration 5 RMS(Cart)= 0.00003845 RMS(Int)= 0.00423791 Iteration 6 RMS(Cart)= 0.00001118 RMS(Int)= 0.00424415 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00424597 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00424650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.020682 0.000040 -1.718313 2 8 0 -0.131331 -0.000026 2.848346 3 1 0 0.311994 -0.000039 1.972783 4 1 0 -1.063996 0.000026 2.605482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.568000 0.000000 3 H 3.706057 0.981401 0.000000 4 H 4.447888 0.963768 1.514482 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 481.8289345 2.6808613 2.6660277 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.7522640179 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7515860876 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007947 0.000001 -0.012048 Rot= 1.000000 0.000000 0.000521 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361123047 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000096130 -0.000000061 0.003611822 2 8 0.005098950 -0.000000159 -0.012935132 3 1 -0.005025262 0.000000197 0.009541072 4 1 0.000022442 0.000000023 -0.000217762 ------------------------------------------------------------------- Cartesian Forces: Max 0.012935132 RMS 0.005185755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009165466 RMS 0.004113986 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11603 R2 -0.00448 0.13776 R3 0.17414 0.08946 0.71001 R4 0.00493 -0.00590 -0.00124 0.55429 A1 0.03968 -0.00453 0.04871 0.01661 0.10540 A2 -0.04285 0.03951 -0.13779 -0.00817 -0.02982 A3 -0.00283 -0.00200 -0.00192 0.00083 0.00063 A2 A3 A2 0.08959 A3 -0.00151 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03808 0.09906 0.55292 0.58038 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.45940260D-04 EMin= 2.52901752D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02435756 RMS(Int)= 0.00031778 Iteration 2 RMS(Cart)= 0.00030586 RMS(Int)= 0.00006958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006958 Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00002024 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00002222 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002344 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.63227 -0.00541 0.00000 0.00000 0.00000 8.63227 R2 7.00343 0.00178 0.00000 0.04376 0.04390 7.04733 R3 1.85458 -0.00917 0.00000 -0.02266 -0.02253 1.83205 R4 1.82126 0.00003 0.00000 0.00004 0.00004 1.82129 A1 1.78475 -0.00039 0.00000 0.00044 0.00044 1.78519 A2 2.58301 0.00137 0.00000 -0.02887 -0.02875 2.55425 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.041074 0.001800 NO RMS Displacement 0.024287 0.001200 NO Predicted change in Energy=-1.229920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029437 0.000040 -1.718269 2 8 0 -0.135471 -0.000027 2.848499 3 1 0 0.323074 -0.000040 1.994321 4 1 0 -1.062181 0.000026 2.583746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.568000 0.000000 3 H 3.729288 0.969477 0.000000 4 H 4.424240 0.963787 1.505442 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 479.3929022 2.6813644 2.6664503 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.8050486568 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8043718095 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011082 0.000000 -0.000064 Rot= 1.000000 -0.000000 -0.000521 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361247937 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000095254 -0.000000056 0.003542999 2 8 0.000020661 0.000000024 -0.003545565 3 1 0.000080725 0.000000019 -0.000004572 4 1 -0.000006132 0.000000013 0.000007137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545565 RMS 0.001447411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534086 RMS 0.001135910 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 251 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= -1.25D-04 DEPred=-1.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 3.1432D-01 1.7134D-01 Trust test= 1.02D+00 RLast= 5.71D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11629 R2 -0.00343 0.13543 R3 0.17729 0.09007 0.72586 R4 0.00495 -0.00594 -0.00120 0.55429 A1 0.03991 -0.00458 0.04972 0.01662 0.10546 A2 -0.04362 0.03923 -0.14189 -0.00819 -0.03009 A3 -0.00284 -0.00199 -0.00194 0.00083 0.00063 A2 A3 A2 0.09065 A3 -0.00151 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03808 0.09905 0.55384 0.60171 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.78677657D-08 EMin= 2.52895455D-02 Quartic linear search produced a step of 0.00868. Iteration 1 RMS(Cart)= 0.00079209 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.63227 -0.00253 0.00000 0.00000 0.00000 8.63227 R2 7.04733 -0.00100 0.00038 0.00067 0.00105 7.04838 R3 1.83205 -0.00086 -0.00020 0.00000 -0.00019 1.83186 R4 1.82129 0.00000 0.00000 0.00000 0.00000 1.82130 A1 1.78519 0.00002 0.00000 -0.00002 -0.00002 1.78517 A2 2.55425 -0.00093 -0.00025 -0.00081 -0.00105 2.55320 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-3.957735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.568 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7293 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9695 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2839 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 146.3479 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876645 RMS(Int)= 0.01228005 Iteration 2 RMS(Cart)= 0.00011048 RMS(Int)= 0.01227987 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01227987 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01227987 Iteration 1 RMS(Cart)= 0.00539891 RMS(Int)= 0.00355112 Iteration 2 RMS(Cart)= 0.00155937 RMS(Int)= 0.00389939 Iteration 3 RMS(Cart)= 0.00045114 RMS(Int)= 0.00411376 Iteration 4 RMS(Cart)= 0.00013058 RMS(Int)= 0.00418346 Iteration 5 RMS(Cart)= 0.00003780 RMS(Int)= 0.00420423 Iteration 6 RMS(Cart)= 0.00001094 RMS(Int)= 0.00421029 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.00421205 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00421256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.022152 0.000040 -1.741393 2 8 0 -0.134075 -0.000026 2.857245 3 1 0 0.316880 -0.000040 1.985984 4 1 0 -1.064670 0.000026 2.606461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.600000 0.000000 3 H 3.742764 0.981048 0.000000 4 H 4.471093 0.963794 1.514487 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 480.1336801 2.6436503 2.6291739 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.6775109632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6768375786 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.007977 0.000001 -0.012097 Rot= 1.000000 0.000000 0.000510 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360915148 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000094509 -0.000000062 0.003515266 2 8 0.005126918 -0.000000190 -0.012702978 3 1 -0.005058484 0.000000223 0.009403053 4 1 0.000026075 0.000000029 -0.000215341 ------------------------------------------------------------------- Cartesian Forces: Max 0.012702978 RMS 0.005115904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009083512 RMS 0.004065396 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11629 R2 -0.00343 0.13543 R3 0.17729 0.09007 0.72586 R4 0.00495 -0.00594 -0.00120 0.55429 A1 0.03991 -0.00458 0.04972 0.01662 0.10546 A2 -0.04362 0.03923 -0.14189 -0.00819 -0.03009 A3 -0.00284 -0.00199 -0.00194 0.00083 0.00063 A2 A3 A2 0.09065 A3 -0.00151 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03752 0.09904 0.55369 0.59667 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.40845552D-04 EMin= 2.52898954D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02458739 RMS(Int)= 0.00032506 Iteration 2 RMS(Cart)= 0.00031264 RMS(Int)= 0.00007071 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007071 Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00002046 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002368 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00529 0.00000 0.00000 0.00000 8.69274 R2 7.07280 0.00176 0.00000 0.04411 0.04425 7.11705 R3 1.85391 -0.00908 0.00000 -0.02240 -0.02227 1.83164 R4 1.82131 0.00003 0.00000 0.00004 0.00004 1.82134 A1 1.78518 -0.00039 0.00000 0.00044 0.00044 1.78562 A2 2.57327 0.00138 0.00000 -0.02917 -0.02906 2.54421 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.041529 0.001800 NO RMS Displacement 0.024514 0.001200 NO Predicted change in Energy=-1.204441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.030945 0.000041 -1.741324 2 8 0 -0.138348 -0.000026 2.857422 3 1 0 0.327985 -0.000040 2.007714 4 1 0 -1.062708 0.000026 2.584485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.600000 0.000000 3 H 3.766181 0.969262 0.000000 4 H 4.447151 0.963814 1.505553 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 477.7663022 2.6441406 2.6295874 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.7297897062 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7291173524 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011168 -0.000000 -0.000026 Rot= 1.000000 -0.000000 -0.000510 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.361037440 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000093826 -0.000000057 0.003450669 2 8 0.000015247 0.000000008 -0.003450492 3 1 0.000084764 0.000000030 -0.000007483 4 1 -0.000006185 0.000000018 0.000007306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450669 RMS 0.001409178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472916 RMS 0.001107487 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 251 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= -1.22D-04 DEPred=-1.20D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 3.1432D-01 1.7230D-01 Trust test= 1.02D+00 RLast= 5.74D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11658 R2 -0.00238 0.13306 R3 0.18058 0.09068 0.74249 R4 0.00497 -0.00597 -0.00117 0.55429 A1 0.04016 -0.00463 0.05077 0.01662 0.10552 A2 -0.04440 0.03892 -0.14613 -0.00820 -0.03037 A3 -0.00285 -0.00198 -0.00196 0.00083 0.00062 A2 A3 A2 0.09172 A3 -0.00150 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03749 0.09904 0.55413 0.61952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.06144037D-08 EMin= 2.52892079D-02 Quartic linear search produced a step of 0.00886. Iteration 1 RMS(Cart)= 0.00080460 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00247 0.00000 0.00000 0.00000 8.69274 R2 7.11705 -0.00097 0.00039 0.00069 0.00108 7.11813 R3 1.83164 -0.00083 -0.00020 0.00000 -0.00019 1.83145 R4 1.82134 0.00000 0.00000 0.00000 0.00000 1.82135 A1 1.78562 0.00002 0.00000 -0.00002 -0.00002 1.78560 A2 2.54421 -0.00092 -0.00026 -0.00081 -0.00107 2.54314 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-4.113673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.6 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7662 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9693 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3083 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 145.7725 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01888532 RMS(Int)= 0.01225038 Iteration 2 RMS(Cart)= 0.00011102 RMS(Int)= 0.01225019 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.01225019 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01225019 Iteration 1 RMS(Cart)= 0.00540720 RMS(Int)= 0.00352559 Iteration 2 RMS(Cart)= 0.00155432 RMS(Int)= 0.00387042 Iteration 3 RMS(Cart)= 0.00044754 RMS(Int)= 0.00408161 Iteration 4 RMS(Cart)= 0.00012892 RMS(Int)= 0.00414991 Iteration 5 RMS(Cart)= 0.00003714 RMS(Int)= 0.00417016 Iteration 6 RMS(Cart)= 0.00001070 RMS(Int)= 0.00417604 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00417774 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00417823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.023653 0.000041 -1.764480 2 8 0 -0.136856 -0.000025 2.866136 3 1 0 0.321779 -0.000041 1.999285 4 1 0 -1.065286 0.000026 2.607356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.632000 0.000000 3 H 3.779583 0.980703 0.000000 4 H 4.494212 0.963821 1.514497 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 478.4501592 2.6072052 2.5930748 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.6038106807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6031416453 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008012 0.000001 -0.012146 Rot= 1.000000 0.000000 0.000500 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360712756 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000092742 -0.000000063 0.003423256 2 8 0.005153768 -0.000000221 -0.012473267 3 1 -0.005090738 0.000000249 0.009262965 4 1 0.000029712 0.000000035 -0.000212954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012473267 RMS 0.005046743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009001975 RMS 0.004017352 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11658 R2 -0.00238 0.13306 R3 0.18058 0.09068 0.74249 R4 0.00497 -0.00597 -0.00117 0.55429 A1 0.04016 -0.00463 0.05077 0.01662 0.10552 A2 -0.04440 0.03892 -0.14613 -0.00820 -0.03037 A3 -0.00285 -0.00198 -0.00196 0.00083 0.00062 A2 A3 A2 0.09172 A3 -0.00150 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03694 0.09902 0.55404 0.61423 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.35672135D-04 EMin= 2.52895858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480664 RMS(Int)= 0.00033214 Iteration 2 RMS(Cart)= 0.00031921 RMS(Int)= 0.00007174 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007174 Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00002065 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002388 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.75321 -0.00518 0.00000 0.00000 0.00000 8.75321 R2 7.14238 0.00174 0.00000 0.04445 0.04460 7.18697 R3 1.85326 -0.00900 0.00000 -0.02213 -0.02200 1.83126 R4 1.82136 0.00003 0.00000 0.00004 0.00004 1.82139 A1 1.78561 -0.00039 0.00000 0.00044 0.00044 1.78604 A2 2.56343 0.00139 0.00000 -0.02946 -0.02934 2.53409 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007126 0.000450 NO RMS Force 0.003543 0.000300 NO Maximum Displacement 0.041962 0.001800 NO RMS Displacement 0.024731 0.001200 NO Predicted change in Energy=-1.178572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.032481 0.000041 -1.764389 2 8 0 -0.141260 -0.000026 2.866334 3 1 0 0.332898 -0.000041 2.021201 4 1 0 -1.063173 0.000026 2.585150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.632000 0.000000 3 H 3.803182 0.969059 0.000000 4 H 4.469991 0.963840 1.505674 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 476.1556577 2.6076820 2.5934787 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.6555637340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6548956778 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011249 -0.000000 0.000007 Rot= 1.000000 -0.000000 -0.000500 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360832413 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000092173 -0.000000057 0.003362987 2 8 0.000011894 -0.000000007 -0.003361547 3 1 0.000086462 0.000000041 -0.000008731 4 1 -0.000006184 0.000000024 0.000007291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362987 RMS 0.001373134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415113 RMS 0.001080581 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 251 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-04 DEPred=-1.18D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 3.1432D-01 1.7322D-01 Trust test= 1.02D+00 RLast= 5.77D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11689 R2 -0.00133 0.13068 R3 0.18398 0.09129 0.75970 R4 0.00499 -0.00601 -0.00113 0.55429 A1 0.04041 -0.00469 0.05186 0.01662 0.10559 A2 -0.04518 0.03859 -0.15047 -0.00821 -0.03064 A3 -0.00285 -0.00197 -0.00199 0.00083 0.00062 A2 A3 A2 0.09280 A3 -0.00149 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03688 0.09903 0.55430 0.63811 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.05655207D-08 EMin= 2.52888405D-02 Quartic linear search produced a step of 0.00908. Iteration 1 RMS(Cart)= 0.00080744 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.75321 -0.00242 0.00000 0.00000 0.00000 8.75321 R2 7.18697 -0.00094 0.00040 0.00069 0.00110 7.18807 R3 1.83126 -0.00079 -0.00020 0.00000 -0.00019 1.83106 R4 1.82139 0.00000 0.00000 0.00000 0.00000 1.82140 A1 1.78604 0.00002 0.00000 -0.00002 -0.00002 1.78603 A2 2.53409 -0.00091 -0.00027 -0.00080 -0.00107 2.53302 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-4.145724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.632 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.8032 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9691 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3328 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 145.1925 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01900329 RMS(Int)= 0.01222026 Iteration 2 RMS(Cart)= 0.00011152 RMS(Int)= 0.01222006 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.01222006 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01222006 Iteration 1 RMS(Cart)= 0.00541459 RMS(Int)= 0.00349981 Iteration 2 RMS(Cart)= 0.00154890 RMS(Int)= 0.00384117 Iteration 3 RMS(Cart)= 0.00044382 RMS(Int)= 0.00404916 Iteration 4 RMS(Cart)= 0.00012723 RMS(Int)= 0.00411607 Iteration 5 RMS(Cart)= 0.00003648 RMS(Int)= 0.00413580 Iteration 6 RMS(Cart)= 0.00001046 RMS(Int)= 0.00414151 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00414315 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00414362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.025180 0.000041 -1.787577 2 8 0 -0.139670 -0.000025 2.875017 3 1 0 0.326680 -0.000042 2.012674 4 1 0 -1.065845 0.000025 2.608184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.664000 0.000000 3 H 3.816505 0.980366 0.000000 4 H 4.517266 0.963847 1.514516 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 476.7825555 2.5715040 2.5577091 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.5311327597 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5304678830 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008051 0.000001 -0.012195 Rot= 1.000000 0.000000 0.000489 -0.000000 Ang= 0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360515547 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000090789 -0.000000064 0.003335900 2 8 0.005179916 -0.000000250 -0.012247142 3 1 -0.005122563 0.000000273 0.009121889 4 1 0.000033437 0.000000040 -0.000210647 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247142 RMS 0.004978751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008921764 RMS 0.003970248 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11689 R2 -0.00133 0.13068 R3 0.18398 0.09129 0.75970 R4 0.00499 -0.00601 -0.00113 0.55429 A1 0.04041 -0.00469 0.05186 0.01662 0.10559 A2 -0.04518 0.03859 -0.15047 -0.00821 -0.03064 A3 -0.00285 -0.00197 -0.00199 0.00083 0.00062 A2 A3 A2 0.09280 A3 -0.00149 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03634 0.09901 0.55424 0.63260 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30468721D-04 EMin= 2.52892464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02500754 RMS(Int)= 0.00033879 Iteration 2 RMS(Cart)= 0.00032537 RMS(Int)= 0.00007260 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007260 Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002401 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.81368 -0.00507 0.00000 0.00000 0.00000 8.81368 R2 7.21215 0.00172 0.00000 0.04478 0.04492 7.25707 R3 1.85262 -0.00892 0.00000 -0.02186 -0.02173 1.83089 R4 1.82141 0.00003 0.00000 0.00003 0.00003 1.82144 A1 1.78604 -0.00039 0.00000 0.00044 0.00044 1.78647 A2 2.55352 0.00139 0.00000 -0.02973 -0.02960 2.52392 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007106 0.000450 NO RMS Force 0.003520 0.000300 NO Maximum Displacement 0.042358 0.001800 NO RMS Displacement 0.024930 0.001200 NO Predicted change in Energy=-1.152559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034034 0.000042 -1.787468 2 8 0 -0.144202 -0.000026 2.875230 3 1 0 0.337796 -0.000042 2.034766 4 1 0 -1.063576 0.000026 2.585769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.664000 0.000000 3 H 3.840278 0.968866 0.000000 4 H 4.492789 0.963865 1.505804 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 474.5664871 2.5719665 2.5581026 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.5823471468 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5816831982 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011321 -0.000000 0.000033 Rot= 1.000000 -0.000000 -0.000489 0.000000 Ang= -0.06 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360632561 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000090343 -0.000000058 0.003279545 2 8 0.000010514 -0.000000021 -0.003278468 3 1 0.000085893 0.000000050 -0.000008201 4 1 -0.000006065 0.000000029 0.000007124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279545 RMS 0.001339141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360440 RMS 0.001055083 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 251 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= -1.17D-04 DEPred=-1.15D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 3.1432D-01 1.7408D-01 Trust test= 1.02D+00 RLast= 5.80D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11722 R2 -0.00030 0.12830 R3 0.18742 0.09191 0.77728 R4 0.00501 -0.00603 -0.00110 0.55429 A1 0.04065 -0.00473 0.05295 0.01662 0.10565 A2 -0.04596 0.03822 -0.15485 -0.00822 -0.03092 A3 -0.00286 -0.00196 -0.00202 0.00083 0.00062 A2 A3 A2 0.09387 A3 -0.00148 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03627 0.09902 0.55441 0.65724 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.82079248D-08 EMin= 2.52884433D-02 Quartic linear search produced a step of 0.00935. Iteration 1 RMS(Cart)= 0.00080334 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.81368 -0.00236 0.00000 0.00000 0.00000 8.81368 R2 7.25707 -0.00091 0.00042 0.00069 0.00111 7.25818 R3 1.83089 -0.00077 -0.00020 0.00000 -0.00020 1.83069 R4 1.82144 0.00000 0.00000 0.00000 0.00000 1.82144 A1 1.78647 0.00002 0.00000 -0.00002 -0.00001 1.78646 A2 2.52392 -0.00090 -0.00028 -0.00079 -0.00106 2.52286 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-4.082098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.664 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.8403 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9689 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3574 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 144.6099 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01911998 RMS(Int)= 0.01218980 Iteration 2 RMS(Cart)= 0.00011196 RMS(Int)= 0.01218959 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.01218959 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.01218959 Iteration 1 RMS(Cart)= 0.00542108 RMS(Int)= 0.00347385 Iteration 2 RMS(Cart)= 0.00154313 RMS(Int)= 0.00381173 Iteration 3 RMS(Cart)= 0.00043999 RMS(Int)= 0.00401652 Iteration 4 RMS(Cart)= 0.00012551 RMS(Int)= 0.00408204 Iteration 5 RMS(Cart)= 0.00003581 RMS(Int)= 0.00410127 Iteration 6 RMS(Cart)= 0.00001022 RMS(Int)= 0.00410680 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00410838 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00410883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.026725 0.000042 -1.810688 2 8 0 -0.142510 -0.000024 2.883883 3 1 0 0.331564 -0.000043 2.026136 4 1 0 -1.066345 0.000025 2.608966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.696000 0.000000 3 H 3.853517 0.980039 0.000000 4 H 4.540281 0.963873 1.514543 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 475.1362239 2.5365256 2.5230562 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.4594541244 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4587932217 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008093 0.000001 -0.012242 Rot= 1.000000 0.000000 0.000479 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360323248 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000088730 -0.000000064 0.003252506 2 8 0.005205155 -0.000000275 -0.012024690 3 1 -0.005153609 0.000000294 0.008980592 4 1 0.000037184 0.000000045 -0.000208408 ------------------------------------------------------------------- Cartesian Forces: Max 0.012024690 RMS 0.004911967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008842910 RMS 0.003924082 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11722 R2 -0.00030 0.12830 R3 0.18742 0.09191 0.77728 R4 0.00501 -0.00603 -0.00110 0.55429 A1 0.04065 -0.00473 0.05295 0.01662 0.10565 A2 -0.04596 0.03822 -0.15485 -0.00822 -0.03092 A3 -0.00286 -0.00196 -0.00202 0.00083 0.00062 A2 A3 A2 0.09387 A3 -0.00148 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03575 0.09900 0.55437 0.65152 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.25310522D-04 EMin= 2.52888769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02519124 RMS(Int)= 0.00034501 Iteration 2 RMS(Cart)= 0.00033112 RMS(Int)= 0.00007328 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007328 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002409 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.87415 -0.00496 0.00000 0.00000 0.00000 8.87415 R2 7.28209 0.00170 0.00000 0.04510 0.04524 7.32733 R3 1.85201 -0.00884 0.00000 -0.02159 -0.02146 1.83054 R4 1.82146 0.00002 0.00000 0.00003 0.00003 1.82149 A1 1.78647 -0.00038 0.00000 0.00044 0.00044 1.78691 A2 2.54357 0.00140 0.00000 -0.02996 -0.02984 2.51374 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.042720 0.001800 NO RMS Displacement 0.025111 0.001200 NO Predicted change in Energy=-1.126778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.035597 0.000042 -1.810567 2 8 0 -0.147164 -0.000025 2.884108 3 1 0 0.342660 -0.000043 2.048396 4 1 0 -1.063915 0.000026 2.586360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.696000 0.000000 3 H 3.877457 0.968681 0.000000 4 H 4.515573 0.963891 1.505941 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 473.0039278 2.5369731 2.5234386 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.5101279611 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5094679365 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011384 -0.000000 0.000053 Rot= 1.000000 -0.000000 -0.000478 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360437650 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000088511 -0.000000057 0.003199152 2 8 0.000009945 -0.000000031 -0.003199266 3 1 0.000084522 0.000000056 -0.000006785 4 1 -0.000005956 0.000000032 0.000006899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199266 RMS 0.001306557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307950 RMS 0.001030592 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 251 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-04 DEPred=-1.13D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 3.1432D-01 1.7487D-01 Trust test= 1.02D+00 RLast= 5.83D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11757 R2 0.00071 0.12595 R3 0.19090 0.09254 0.79513 R4 0.00502 -0.00606 -0.00108 0.55429 A1 0.04090 -0.00478 0.05405 0.01662 0.10572 A2 -0.04674 0.03783 -0.15926 -0.00823 -0.03120 A3 -0.00287 -0.00195 -0.00205 0.00083 0.00062 A2 A3 A2 0.09494 A3 -0.00148 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03566 0.09902 0.55449 0.67680 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.54701512D-08 EMin= 2.52880148D-02 Quartic linear search produced a step of 0.00970. Iteration 1 RMS(Cart)= 0.00079963 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.87415 -0.00231 0.00000 0.00000 0.00000 8.87415 R2 7.32733 -0.00088 0.00044 0.00068 0.00112 7.32845 R3 1.83054 -0.00074 -0.00021 0.00000 -0.00020 1.83034 R4 1.82149 0.00000 0.00000 0.00000 0.00000 1.82149 A1 1.78691 0.00002 0.00000 -0.00002 -0.00001 1.78690 A2 2.51374 -0.00088 -0.00029 -0.00076 -0.00105 2.51268 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-4.014985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.696 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8775 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9687 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3822 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 144.0264 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01923513 RMS(Int)= 0.01215907 Iteration 2 RMS(Cart)= 0.00011235 RMS(Int)= 0.01215886 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.01215886 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01215886 Iteration 1 RMS(Cart)= 0.00542664 RMS(Int)= 0.00344780 Iteration 2 RMS(Cart)= 0.00153703 RMS(Int)= 0.00378218 Iteration 3 RMS(Cart)= 0.00043607 RMS(Int)= 0.00398377 Iteration 4 RMS(Cart)= 0.00012378 RMS(Int)= 0.00404793 Iteration 5 RMS(Cart)= 0.00003514 RMS(Int)= 0.00406666 Iteration 6 RMS(Cart)= 0.00000998 RMS(Int)= 0.00407202 Iteration 7 RMS(Cart)= 0.00000283 RMS(Int)= 0.00407354 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00407398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.028280 0.000043 -1.833817 2 8 0 -0.145371 -0.000024 2.892733 3 1 0 0.336420 -0.000044 2.039665 4 1 0 -1.066784 0.000025 2.609716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.728000 0.000000 3 H 3.890612 0.979718 0.000000 4 H 4.563275 0.963898 1.514576 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 473.5150974 2.5022501 2.4890966 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.3887621013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3881049941 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008134 0.000001 -0.012287 Rot= 1.000000 0.000000 0.000469 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360135698 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000086743 -0.000000064 0.003171773 2 8 0.005228326 -0.000000296 -0.011804417 3 1 -0.005182464 0.000000311 0.008838792 4 1 0.000040881 0.000000049 -0.000206148 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804417 RMS 0.004845734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008764087 RMS 0.003878261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11757 R2 0.00071 0.12595 R3 0.19090 0.09254 0.79513 R4 0.00502 -0.00606 -0.00108 0.55429 A1 0.04090 -0.00478 0.05405 0.01662 0.10572 A2 -0.04674 0.03783 -0.15926 -0.00823 -0.03120 A3 -0.00287 -0.00195 -0.00205 0.00083 0.00062 A2 A3 A2 0.09494 A3 -0.00148 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03515 0.09900 0.55446 0.67087 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.20253929D-04 EMin= 2.52884754D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02536841 RMS(Int)= 0.00035109 Iteration 2 RMS(Cart)= 0.00033674 RMS(Int)= 0.00007387 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007387 Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00002091 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.93462 -0.00485 0.00000 0.00000 0.00000 8.93462 R2 7.35219 0.00167 0.00000 0.04541 0.04556 7.39775 R3 1.85140 -0.00876 0.00000 -0.02133 -0.02120 1.83020 R4 1.82150 0.00002 0.00000 0.00003 0.00003 1.82154 A1 1.78690 -0.00038 0.00000 0.00044 0.00044 1.78734 A2 2.53360 0.00140 0.00000 -0.03019 -0.03006 2.50354 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007065 0.000450 NO RMS Force 0.003473 0.000300 NO Maximum Displacement 0.043065 0.001800 NO RMS Displacement 0.025287 0.001200 NO Predicted change in Energy=-1.101507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.037168 0.000043 -1.833685 2 8 0 -0.150146 -0.000025 2.892964 3 1 0 0.347488 -0.000044 2.062091 4 1 0 -1.064189 0.000026 2.586927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.728000 0.000000 3 H 3.914720 0.968499 0.000000 4 H 4.538346 0.963916 1.506082 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.4701449 2.5026822 2.4894675 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.4389027816 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4382465039 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011444 -0.000000 0.000067 Rot= 1.000000 -0.000000 -0.000467 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360247541 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000086880 -0.000000057 0.003120459 2 8 0.000008123 -0.000000040 -0.003120830 3 1 0.000084723 0.000000062 -0.000006413 4 1 -0.000005966 0.000000036 0.000006783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120830 RMS 0.001274485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256326 RMS 0.001006557 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-04 DEPred=-1.10D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 3.1432D-01 1.7566D-01 Trust test= 1.02D+00 RLast= 5.86D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11794 R2 0.00171 0.12360 R3 0.19446 0.09318 0.81341 R4 0.00504 -0.00608 -0.00105 0.55429 A1 0.04115 -0.00482 0.05517 0.01662 0.10578 A2 -0.04751 0.03742 -0.16374 -0.00823 -0.03149 A3 -0.00288 -0.00194 -0.00208 0.00083 0.00062 A2 A3 A2 0.09601 A3 -0.00147 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03504 0.09902 0.55455 0.69691 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.44451341D-08 EMin= 2.52875500D-02 Quartic linear search produced a step of 0.01003. Iteration 1 RMS(Cart)= 0.00080216 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.93462 -0.00226 0.00000 0.00000 0.00000 8.93462 R2 7.39775 -0.00086 0.00046 0.00068 0.00114 7.39889 R3 1.83020 -0.00071 -0.00021 0.00000 -0.00021 1.82999 R4 1.82154 0.00000 0.00000 0.00000 0.00000 1.82154 A1 1.78734 0.00002 0.00000 -0.00001 -0.00001 1.78733 A2 2.50354 -0.00087 -0.00030 -0.00075 -0.00105 2.50249 A3 3.14160 -0.00000 -0.00000 0.00001 0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-4.026423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.728 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.9147 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9685 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4071 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 143.4425 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01934867 RMS(Int)= 0.01212809 Iteration 2 RMS(Cart)= 0.00011269 RMS(Int)= 0.01212787 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.01212787 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01212787 Iteration 1 RMS(Cart)= 0.00543129 RMS(Int)= 0.00342165 Iteration 2 RMS(Cart)= 0.00153061 RMS(Int)= 0.00375253 Iteration 3 RMS(Cart)= 0.00043207 RMS(Int)= 0.00395095 Iteration 4 RMS(Cart)= 0.00012202 RMS(Int)= 0.00401375 Iteration 5 RMS(Cart)= 0.00003447 RMS(Int)= 0.00403199 Iteration 6 RMS(Cart)= 0.00000974 RMS(Int)= 0.00403718 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00403865 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00403906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029848 0.000043 -1.856963 2 8 0 -0.148254 -0.000024 2.901564 3 1 0 0.341247 -0.000044 2.053263 4 1 0 -1.067161 0.000025 2.610432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.760000 0.000000 3 H 3.927795 0.979401 0.000000 4 H 4.586244 0.963924 1.514613 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.9200476 2.4686585 2.4558119 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.3190493976 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3183959143 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008171 0.000001 -0.012328 Rot= 1.000000 0.000000 0.000458 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359952849 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000085005 -0.000000064 0.003092446 2 8 0.005247995 -0.000000318 -0.011584129 3 1 -0.005207465 0.000000328 0.008695436 4 1 0.000044474 0.000000054 -0.000203753 ------------------------------------------------------------------- Cartesian Forces: Max 0.011584129 RMS 0.004779084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008683384 RMS 0.003831944 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11794 R2 0.00171 0.12360 R3 0.19446 0.09318 0.81341 R4 0.00504 -0.00608 -0.00105 0.55429 A1 0.04115 -0.00482 0.05517 0.01662 0.10578 A2 -0.04751 0.03742 -0.16374 -0.00823 -0.03149 A3 -0.00288 -0.00194 -0.00208 0.00083 0.00062 A2 A3 A2 0.09601 A3 -0.00147 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03454 0.09900 0.55452 0.69079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.15300179D-04 EMin= 2.52880367D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02555192 RMS(Int)= 0.00035740 Iteration 2 RMS(Cart)= 0.00034257 RMS(Int)= 0.00007448 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007448 Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00002097 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002418 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99510 -0.00475 0.00000 0.00000 0.00000 8.99510 R2 7.42246 0.00165 0.00000 0.04574 0.04589 7.46835 R3 1.85080 -0.00868 0.00000 -0.02107 -0.02094 1.82986 R4 1.82155 0.00002 0.00000 0.00003 0.00003 1.82158 A1 1.78734 -0.00038 0.00000 0.00044 0.00044 1.78778 A2 2.52361 0.00140 0.00000 -0.03042 -0.03028 2.49332 A3 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007041 0.000450 NO RMS Force 0.003448 0.000300 NO Maximum Displacement 0.043418 0.001800 NO RMS Displacement 0.025468 0.001200 NO Predicted change in Energy=-1.076747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038753 0.000043 -1.856823 2 8 0 -0.153151 -0.000025 2.901802 3 1 0 0.352284 -0.000044 2.075862 4 1 0 -1.064396 0.000026 2.587456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.760000 0.000000 3 H 3.952078 0.968319 0.000000 4 H 4.561092 0.963940 1.506224 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 469.9637625 2.4690755 2.4561713 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.3686646897 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3680119890 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011507 -0.000000 0.000079 Rot= 1.000000 -0.000000 -0.000456 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.360062179 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000085584 -0.000000057 0.003042528 2 8 0.000003518 -0.000000052 -0.003040966 3 1 0.000088201 0.000000069 -0.000008439 4 1 -0.000006135 0.000000040 0.000006877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042528 RMS 0.001242300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204671 RMS 0.000982608 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 251 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-04 DEPred=-1.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 3.1432D-01 1.7651D-01 Trust test= 1.02D+00 RLast= 5.88D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11835 R2 0.00269 0.12124 R3 0.19816 0.09381 0.83243 R4 0.00505 -0.00611 -0.00103 0.55429 A1 0.04140 -0.00487 0.05633 0.01662 0.10585 A2 -0.04832 0.03699 -0.16837 -0.00824 -0.03178 A3 -0.00289 -0.00193 -0.00211 0.00083 0.00062 A2 A3 A2 0.09711 A3 -0.00146 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03440 0.09903 0.55459 0.71787 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.64505938D-08 EMin= 2.52870397D-02 Quartic linear search produced a step of 0.01031. Iteration 1 RMS(Cart)= 0.00081471 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99510 -0.00220 0.00000 0.00000 0.00000 8.99510 R2 7.46835 -0.00083 0.00047 0.00070 0.00117 7.46952 R3 1.82986 -0.00068 -0.00022 0.00000 -0.00021 1.82965 R4 1.82158 0.00000 0.00000 0.00000 0.00000 1.82159 A1 1.78778 0.00002 0.00000 -0.00001 -0.00001 1.78777 A2 2.49332 -0.00086 -0.00031 -0.00076 -0.00107 2.49226 A3 3.14160 -0.00000 -0.00000 0.00001 0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-4.167315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.76 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9521 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9683 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4321 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 142.857 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01946076 RMS(Int)= 0.01209681 Iteration 2 RMS(Cart)= 0.00011299 RMS(Int)= 0.01209657 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.01209657 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01209657 Iteration 1 RMS(Cart)= 0.00543503 RMS(Int)= 0.00339538 Iteration 2 RMS(Cart)= 0.00152387 RMS(Int)= 0.00372275 Iteration 3 RMS(Cart)= 0.00042798 RMS(Int)= 0.00391800 Iteration 4 RMS(Cart)= 0.00012025 RMS(Int)= 0.00397945 Iteration 5 RMS(Cart)= 0.00003379 RMS(Int)= 0.00399721 Iteration 6 RMS(Cart)= 0.00000950 RMS(Int)= 0.00400223 Iteration 7 RMS(Cart)= 0.00000267 RMS(Int)= 0.00400365 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00400405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.031435 0.000044 -1.880125 2 8 0 -0.151163 -0.000023 2.910379 3 1 0 0.346055 -0.000045 2.066946 4 1 0 -1.067474 0.000025 2.611097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.792000 0.000000 3 H 3.965080 0.979084 0.000000 4 H 4.609170 0.963948 1.514650 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 470.3488997 2.4357334 2.4231848 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.2503079974 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2496579730 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008201 0.000001 -0.012365 Rot= 1.000000 0.000000 0.000448 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359774713 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000083609 -0.000000064 0.003013789 2 8 0.005263096 -0.000000343 -0.011361957 3 1 -0.005227418 0.000000348 0.008549297 4 1 0.000047931 0.000000059 -0.000201129 ------------------------------------------------------------------- Cartesian Forces: Max 0.011361957 RMS 0.004711186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008599186 RMS 0.003784424 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11835 R2 0.00269 0.12124 R3 0.19816 0.09381 0.83243 R4 0.00505 -0.00611 -0.00103 0.55429 A1 0.04140 -0.00487 0.05633 0.01662 0.10585 A2 -0.04832 0.03699 -0.16837 -0.00824 -0.03178 A3 -0.00289 -0.00193 -0.00211 0.00083 0.00062 A2 A3 A2 0.09711 A3 -0.00146 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03391 0.09901 0.55457 0.71156 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10408685D-04 EMin= 2.52875515D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02575203 RMS(Int)= 0.00036427 Iteration 2 RMS(Cart)= 0.00034888 RMS(Int)= 0.00007521 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007521 Iteration 1 RMS(Cart)= 0.00003418 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00002427 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05557 -0.00464 0.00000 0.00000 0.00000 9.05557 R2 7.49292 0.00162 0.00000 0.04611 0.04625 7.53917 R3 1.85020 -0.00860 0.00000 -0.02081 -0.02069 1.82951 R4 1.82160 0.00002 0.00000 0.00003 0.00003 1.82163 A1 1.78778 -0.00038 0.00000 0.00044 0.00044 1.78821 A2 2.51357 0.00140 0.00000 -0.03067 -0.03053 2.48304 A3 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.043797 0.001800 NO RMS Displacement 0.025666 0.001200 NO Predicted change in Energy=-1.052292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.040362 0.000044 -1.879978 2 8 0 -0.156188 -0.000024 2.910622 3 1 0 0.357067 -0.000045 2.089732 4 1 0 -1.064533 0.000025 2.587921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.792000 0.000000 3 H 3.989555 0.968138 0.000000 4 H 4.583780 0.963964 1.506366 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 468.4808150 2.4361358 2.4235333 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.2993990093 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2987497224 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011579 -0.000000 0.000090 Rot= 1.000000 -0.000000 -0.000445 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359881556 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000084638 -0.000000058 0.002965095 2 8 -0.000004364 -0.000000068 -0.002959047 3 1 0.000095449 0.000000079 -0.000013240 4 1 -0.000006447 0.000000047 0.000007192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965095 RMS 0.001209831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152752 RMS 0.000958659 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-04 DEPred=-1.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 3.1432D-01 1.7747D-01 Trust test= 1.02D+00 RLast= 5.92D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11883 R2 0.00366 0.11883 R3 0.20211 0.09442 0.85259 R4 0.00507 -0.00613 -0.00099 0.55429 A1 0.04168 -0.00492 0.05756 0.01662 0.10592 A2 -0.04917 0.03654 -0.17326 -0.00826 -0.03209 A3 -0.00290 -0.00192 -0.00214 0.00083 0.00062 A2 A3 A2 0.09825 A3 -0.00145 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03373 0.09904 0.55463 0.74005 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.17971325D-08 EMin= 2.52864693D-02 Quartic linear search produced a step of 0.01052. Iteration 1 RMS(Cart)= 0.00083765 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05557 -0.00215 0.00000 0.00000 0.00000 9.05557 R2 7.53917 -0.00081 0.00049 0.00073 0.00121 7.54038 R3 1.82951 -0.00064 -0.00022 0.00000 -0.00021 1.82930 R4 1.82163 0.00000 0.00000 0.00000 0.00000 1.82163 A1 1.78821 0.00002 0.00000 -0.00001 -0.00001 1.78821 A2 2.48304 -0.00086 -0.00032 -0.00078 -0.00110 2.48194 A3 3.14160 -0.00000 -0.00000 0.00001 0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-4.449917D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.792 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9896 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9681 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4571 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 142.2675 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01957168 RMS(Int)= 0.01206512 Iteration 2 RMS(Cart)= 0.00011325 RMS(Int)= 0.01206488 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.01206488 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01206488 Iteration 1 RMS(Cart)= 0.00543785 RMS(Int)= 0.00336891 Iteration 2 RMS(Cart)= 0.00151678 RMS(Int)= 0.00369274 Iteration 3 RMS(Cart)= 0.00042378 RMS(Int)= 0.00388483 Iteration 4 RMS(Cart)= 0.00011846 RMS(Int)= 0.00394494 Iteration 5 RMS(Cart)= 0.00003312 RMS(Int)= 0.00396221 Iteration 6 RMS(Cart)= 0.00000926 RMS(Int)= 0.00396708 Iteration 7 RMS(Cart)= 0.00000259 RMS(Int)= 0.00396844 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00396882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.033051 0.000044 -1.903300 2 8 0 -0.154106 -0.000022 2.919180 3 1 0 0.350861 -0.000046 2.080734 4 1 0 -1.067719 0.000024 2.611683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.824000 0.000000 3 H 4.002489 0.978766 0.000000 4 H 4.632020 0.963973 1.514687 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 468.7975599 2.4034582 2.3911989 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.1825249657 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1818782420 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008226 0.000001 -0.012397 Rot= 1.000000 0.000000 0.000437 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359601307 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000082539 -0.000000066 0.002935760 2 8 0.005273280 -0.000000376 -0.011136969 3 1 -0.005241995 0.000000375 0.008399449 4 1 0.000051255 0.000000066 -0.000198241 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136969 RMS 0.004641625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008510719 RMS 0.003735362 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11883 R2 0.00366 0.11883 R3 0.20211 0.09442 0.85259 R4 0.00507 -0.00613 -0.00099 0.55429 A1 0.04168 -0.00492 0.05756 0.01662 0.10592 A2 -0.04917 0.03654 -0.17326 -0.00826 -0.03209 A3 -0.00290 -0.00192 -0.00214 0.00083 0.00062 A2 A3 A2 0.09825 A3 -0.00145 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03326 0.09901 0.55461 0.73356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05519527D-04 EMin= 2.52870061D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02597337 RMS(Int)= 0.00037185 Iteration 2 RMS(Cart)= 0.00035582 RMS(Int)= 0.00007613 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007613 Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002441 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.11604 -0.00454 0.00000 0.00000 0.00000 9.11604 R2 7.56361 0.00159 0.00000 0.04650 0.04665 7.61025 R3 1.84960 -0.00851 0.00000 -0.02055 -0.02043 1.82917 R4 1.82164 0.00001 0.00000 0.00003 0.00003 1.82167 A1 1.78822 -0.00037 0.00000 0.00043 0.00043 1.78865 A2 2.50344 0.00140 0.00000 -0.03095 -0.03081 2.47263 A3 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.044208 0.001800 NO RMS Displacement 0.025885 0.001200 NO Predicted change in Energy=-1.027839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.042009 0.000044 -1.903146 2 8 0 -0.159267 -0.000023 2.919429 3 1 0 0.361855 -0.000046 2.103725 4 1 0 -1.064596 0.000025 2.588289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.824000 0.000000 3 H 4.027173 0.967957 0.000000 4 H 4.606372 0.963988 1.506507 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.0165145 2.4038467 2.3915369 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.2310827954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2304367658 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011664 -0.000000 0.000102 Rot= 1.000000 -0.000000 -0.000434 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359705658 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000083945 -0.000000060 0.002888612 2 8 -0.000014936 -0.000000091 -0.002875960 3 1 0.000105729 0.000000095 -0.000020323 4 1 -0.000006848 0.000000057 0.000007671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888612 RMS 0.001177362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100970 RMS 0.000934892 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 251 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-04 DEPred=-1.03D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 3.1432D-01 1.7856D-01 Trust test= 1.02D+00 RLast= 5.95D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11938 R2 0.00462 0.11635 R3 0.20638 0.09501 0.87426 R4 0.00508 -0.00615 -0.00095 0.55429 A1 0.04197 -0.00497 0.05889 0.01662 0.10600 A2 -0.05008 0.03606 -0.17847 -0.00827 -0.03242 A3 -0.00291 -0.00191 -0.00217 0.00083 0.00061 A2 A3 A2 0.09946 A3 -0.00144 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03303 0.09905 0.55466 0.76381 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97098071D-08 EMin= 2.52858191D-02 Quartic linear search produced a step of 0.01068. Iteration 1 RMS(Cart)= 0.00086720 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.11604 -0.00210 0.00000 0.00000 0.00000 9.11604 R2 7.61025 -0.00078 0.00050 0.00077 0.00127 7.61152 R3 1.82917 -0.00061 -0.00022 0.00000 -0.00021 1.82896 R4 1.82167 0.00000 0.00000 0.00000 0.00000 1.82168 A1 1.78865 0.00002 0.00000 -0.00001 -0.00000 1.78864 A2 2.47263 -0.00085 -0.00033 -0.00081 -0.00113 2.47150 A3 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-4.839249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.824 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.0272 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.968 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4821 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 141.6715 -DE/DX = -0.0009 ! ! A3 L(1,3,2,4,-2) 180.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01968172 RMS(Int)= 0.01203294 Iteration 2 RMS(Cart)= 0.00011346 RMS(Int)= 0.01203269 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.01203269 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01203269 Iteration 1 RMS(Cart)= 0.00543973 RMS(Int)= 0.00334215 Iteration 2 RMS(Cart)= 0.00150932 RMS(Int)= 0.00366241 Iteration 3 RMS(Cart)= 0.00041947 RMS(Int)= 0.00385132 Iteration 4 RMS(Cart)= 0.00011664 RMS(Int)= 0.00391010 Iteration 5 RMS(Cart)= 0.00003243 RMS(Int)= 0.00392690 Iteration 6 RMS(Cart)= 0.00000902 RMS(Int)= 0.00393160 Iteration 7 RMS(Cart)= 0.00000251 RMS(Int)= 0.00393291 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00393328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034708 0.000045 -1.926486 2 8 0 -0.157095 -0.000022 2.927971 3 1 0 0.355681 -0.000047 2.094650 4 1 0 -1.067894 0.000024 2.612162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.856000 0.000000 3 H 4.040043 0.978449 0.000000 4 H 4.654761 0.963997 1.514722 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.2617637 2.3718168 2.3598383 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.1156798923 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1150363179 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008247 0.000001 -0.012425 Rot= 1.000000 0.000000 0.000426 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359432588 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000081678 -0.000000068 0.002859009 2 8 0.005279045 -0.000000416 -0.010909482 3 1 -0.005251862 0.000000408 0.008245601 4 1 0.000054496 0.000000076 -0.000195128 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909482 RMS 0.004570547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418329 RMS 0.003684907 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11938 R2 0.00462 0.11635 R3 0.20638 0.09501 0.87426 R4 0.00508 -0.00615 -0.00095 0.55429 A1 0.04197 -0.00497 0.05889 0.01662 0.10600 A2 -0.05008 0.03606 -0.17847 -0.00827 -0.03242 A3 -0.00291 -0.00191 -0.00217 0.00083 0.00061 A2 A3 A2 0.09946 A3 -0.00144 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03257 0.09902 0.55464 0.75714 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00571892D-04 EMin= 2.52863808D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02621258 RMS(Int)= 0.00038007 Iteration 2 RMS(Cart)= 0.00036331 RMS(Int)= 0.00007720 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007720 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00002340 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00002459 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.17651 -0.00443 0.00000 0.00000 -0.00000 9.17651 R2 7.63457 0.00156 0.00000 0.04692 0.04707 7.68164 R3 1.84900 -0.00842 0.00000 -0.02029 -0.02016 1.82884 R4 1.82169 0.00001 0.00000 0.00003 0.00003 1.82172 A1 1.78865 -0.00037 0.00000 0.00043 0.00043 1.78908 A2 2.49319 0.00139 0.00000 -0.03125 -0.03111 2.46208 A3 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.006941 0.000450 NO RMS Force 0.003362 0.000300 NO Maximum Displacement 0.044647 0.001800 NO RMS Displacement 0.026122 0.001200 NO Predicted change in Energy=-1.003086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043701 0.000045 -1.926324 2 8 0 -0.162398 -0.000022 2.928225 3 1 0 0.366664 -0.000048 2.117860 4 1 0 -1.064580 0.000025 2.588536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.856000 0.000000 3 H 4.064951 0.967779 0.000000 4 H 4.628840 0.964013 1.506650 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.5672566 2.3721919 2.3601662 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.1636851756 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1630422537 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011759 -0.000000 0.000114 Rot= 1.000000 -0.000000 -0.000424 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359534413 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000083319 -0.000000062 0.002814108 2 8 -0.000026631 -0.000000120 -0.002793867 3 1 0.000117196 0.000000114 -0.000028439 4 1 -0.000007247 0.000000068 0.000008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814108 RMS 0.001145542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050245 RMS 0.000911695 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 251 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= -1.02D-04 DEPred=-1.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 3.1432D-01 1.7975D-01 Trust test= 1.02D+00 RLast= 5.99D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12001 R2 0.00558 0.11380 R3 0.21100 0.09555 0.89760 R4 0.00510 -0.00618 -0.00090 0.55429 A1 0.04228 -0.00503 0.06031 0.01663 0.10609 A2 -0.05106 0.03556 -0.18404 -0.00829 -0.03278 A3 -0.00293 -0.00190 -0.00221 0.00083 0.00061 A2 A3 A2 0.10073 A3 -0.00143 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02529 0.03229 0.09906 0.55468 0.78934 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.82787867D-08 EMin= 2.52850633D-02 Quartic linear search produced a step of 0.01079. Iteration 1 RMS(Cart)= 0.00089637 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.17651 -0.00205 -0.00000 0.00000 0.00000 9.17651 R2 7.68164 -0.00076 0.00051 0.00081 0.00132 7.68296 R3 1.82884 -0.00057 -0.00022 0.00000 -0.00021 1.82863 R4 1.82172 0.00000 0.00000 0.00000 0.00000 1.82172 A1 1.78908 0.00002 0.00000 -0.00001 -0.00000 1.78908 A2 2.46208 -0.00085 -0.00034 -0.00084 -0.00117 2.46091 A3 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-5.248694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.856 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.065 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9678 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.507 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 141.0667 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01979101 RMS(Int)= 0.01200017 Iteration 2 RMS(Cart)= 0.00011364 RMS(Int)= 0.01199991 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.01199991 Iteration 1 RMS(Cart)= 0.00544066 RMS(Int)= 0.00331505 Iteration 2 RMS(Cart)= 0.00150146 RMS(Int)= 0.00363171 Iteration 3 RMS(Cart)= 0.00041504 RMS(Int)= 0.00381742 Iteration 4 RMS(Cart)= 0.00011478 RMS(Int)= 0.00387487 Iteration 5 RMS(Cart)= 0.00003175 RMS(Int)= 0.00389119 Iteration 6 RMS(Cart)= 0.00000878 RMS(Int)= 0.00389574 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00389700 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00389735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.036413 0.000045 -1.949682 2 8 0 -0.160135 -0.000021 2.936752 3 1 0 0.360526 -0.000049 2.108709 4 1 0 -1.067994 0.000024 2.612517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.888000 0.000000 3 H 4.077756 0.978132 0.000000 4 H 4.677373 0.964022 1.514758 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.7389846 2.3407931 2.3290871 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.0497443567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0491037866 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008267 0.000001 -0.012450 Rot= 1.000000 0.000000 0.000415 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359268415 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000080840 -0.000000070 0.002784637 2 8 0.005281680 -0.000000462 -0.010681114 3 1 -0.005258566 0.000000445 0.008088371 4 1 0.000057725 0.000000087 -0.000191895 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681114 RMS 0.004498680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008323518 RMS 0.003633707 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12001 R2 0.00558 0.11380 R3 0.21100 0.09555 0.89760 R4 0.00510 -0.00618 -0.00090 0.55429 A1 0.04228 -0.00503 0.06031 0.01663 0.10609 A2 -0.05106 0.03556 -0.18404 -0.00829 -0.03278 A3 -0.00293 -0.00190 -0.00221 0.00083 0.00061 A2 A3 A2 0.10073 A3 -0.00143 0.02530 ITU= 0 Eigenvalues --- 0.02529 0.03185 0.09903 0.55467 0.78248 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95526084D-04 EMin= 2.52856501D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02645842 RMS(Int)= 0.00038862 Iteration 2 RMS(Cart)= 0.00037106 RMS(Int)= 0.00007835 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007835 Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00002360 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002479 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.23698 -0.00433 0.00000 0.00000 -0.00000 9.23698 R2 7.70584 0.00153 0.00000 0.04736 0.04751 7.75335 R3 1.84840 -0.00832 0.00000 -0.02001 -0.01989 1.82851 R4 1.82174 0.00001 0.00000 0.00003 0.00003 1.82177 A1 1.78909 -0.00036 0.00000 0.00043 0.00043 1.78952 A2 2.48278 0.00138 0.00000 -0.03157 -0.03142 2.45136 A3 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.006900 0.000450 NO RMS Force 0.003329 0.000300 NO Maximum Displacement 0.045092 0.001800 NO RMS Displacement 0.026366 0.001200 NO Predicted change in Energy=-9.778388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045443 0.000046 -1.949513 2 8 0 -0.165586 -0.000021 2.937010 3 1 0 0.371497 -0.000049 2.132144 4 1 0 -1.064484 0.000024 2.588656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.888000 0.000000 3 H 4.102897 0.967608 0.000000 4 H 4.651174 0.964037 1.506798 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.1322899 2.3411548 2.3294049 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.0971701877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0965302298 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011859 -0.000000 0.000123 Rot= 1.000000 -0.000000 -0.000414 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359367662 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000082543 -0.000000065 0.002742757 2 8 -0.000037251 -0.000000150 -0.002715615 3 1 0.000127331 0.000000134 -0.000035771 4 1 -0.000007538 0.000000081 0.000008629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742757 RMS 0.001115165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001704 RMS 0.000889506 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 251 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= -9.92D-05 DEPred=-9.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 3.1432D-01 1.8100D-01 Trust test= 1.01D+00 RLast= 6.03D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12072 R2 0.00653 0.11118 R3 0.21595 0.09605 0.92254 R4 0.00512 -0.00620 -0.00084 0.55429 A1 0.04261 -0.00510 0.06183 0.01663 0.10617 A2 -0.05210 0.03503 -0.18994 -0.00830 -0.03315 A3 -0.00294 -0.00189 -0.00225 0.00083 0.00061 A2 A3 A2 0.10207 A3 -0.00142 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.03153 0.09907 0.55470 0.81657 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04920107D-07 EMin= 2.52841684D-02 Quartic linear search produced a step of 0.01090. Iteration 1 RMS(Cart)= 0.00091811 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.23698 -0.00200 -0.00000 0.00000 0.00000 9.23698 R2 7.75335 -0.00073 0.00052 0.00084 0.00136 7.75471 R3 1.82851 -0.00053 -0.00022 0.00000 -0.00021 1.82830 R4 1.82177 0.00000 0.00000 0.00000 0.00000 1.82177 A1 1.78952 0.00002 0.00000 -0.00001 -0.00000 1.78952 A2 2.45136 -0.00084 -0.00034 -0.00086 -0.00120 2.45016 A3 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-5.564742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.888 -DE/DX = -0.002 ! ! R2 R(1,3) 4.1029 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9676 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5319 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 140.4525 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01989948 RMS(Int)= 0.01196682 Iteration 2 RMS(Cart)= 0.00011378 RMS(Int)= 0.01196655 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.01196655 Iteration 1 RMS(Cart)= 0.00544061 RMS(Int)= 0.00328761 Iteration 2 RMS(Cart)= 0.00149321 RMS(Int)= 0.00360062 Iteration 3 RMS(Cart)= 0.00041050 RMS(Int)= 0.00378313 Iteration 4 RMS(Cart)= 0.00011290 RMS(Int)= 0.00383925 Iteration 5 RMS(Cart)= 0.00003106 RMS(Int)= 0.00385510 Iteration 6 RMS(Cart)= 0.00000854 RMS(Int)= 0.00385949 Iteration 7 RMS(Cart)= 0.00000235 RMS(Int)= 0.00386070 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00386103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038165 0.000046 -1.972886 2 8 0 -0.163228 -0.000020 2.945524 3 1 0 0.365396 -0.000050 2.122912 4 1 0 -1.068018 0.000023 2.612748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.920000 0.000000 3 H 4.115632 0.977821 0.000000 4 H 4.699855 0.964046 1.514799 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.2297013 2.3103709 2.2989297 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9846849001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9840471950 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008292 0.000001 -0.012474 Rot= 1.000000 0.000000 0.000405 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359108543 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000079828 -0.000000073 0.002713735 2 8 0.005282898 -0.000000507 -0.010454288 3 1 -0.005264087 0.000000482 0.007929220 4 1 0.000061017 0.000000098 -0.000188667 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454288 RMS 0.004427135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008228529 RMS 0.003582725 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12072 R2 0.00653 0.11118 R3 0.21595 0.09605 0.92254 R4 0.00512 -0.00620 -0.00084 0.55429 A1 0.04261 -0.00510 0.06183 0.01663 0.10617 A2 -0.05210 0.03503 -0.18994 -0.00830 -0.03315 A3 -0.00294 -0.00189 -0.00225 0.00083 0.00061 A2 A3 A2 0.10207 A3 -0.00142 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.03111 0.09905 0.55469 0.80951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.90384248D-04 EMin= 2.52847790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02669566 RMS(Int)= 0.00039702 Iteration 2 RMS(Cart)= 0.00037865 RMS(Int)= 0.00007942 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007942 Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00002172 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00002496 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00423 0.00000 0.00000 -0.00000 9.29745 R2 7.77742 0.00150 0.00000 0.04780 0.04794 7.82536 R3 1.84781 -0.00823 0.00000 -0.01973 -0.01960 1.82821 R4 1.82178 0.00001 0.00000 0.00003 0.00003 1.82181 A1 1.78953 -0.00036 0.00000 0.00043 0.00043 1.78996 A2 2.47221 0.00137 0.00000 -0.03187 -0.03172 2.44049 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.006857 0.000450 NO RMS Force 0.003296 0.000300 NO Maximum Displacement 0.045516 0.001800 NO RMS Displacement 0.026601 0.001200 NO Predicted change in Energy=-9.521136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047229 0.000046 -1.972715 2 8 0 -0.168826 -0.000020 2.945782 3 1 0 0.376344 -0.000050 2.146568 4 1 0 -1.064304 0.000024 2.588662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.920000 0.000000 3 H 4.141003 0.967447 0.000000 4 H 4.673393 0.964062 1.506955 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 462.7143228 2.3107189 2.2992369 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 19.0315036988 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0308665672 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011955 -0.000000 0.000128 Rot= 1.000000 -0.000000 -0.000403 0.000000 Ang= -0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359205168 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000081464 -0.000000068 0.002675341 2 8 -0.000044778 -0.000000177 -0.002643573 3 1 0.000133890 0.000000151 -0.000040604 4 1 -0.000007648 0.000000093 0.000008836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675341 RMS 0.001086826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956202 RMS 0.000868626 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 251 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= -9.66D-05 DEPred=-9.52D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 3.1432D-01 1.8222D-01 Trust test= 1.01D+00 RLast= 6.07D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12148 R2 0.00746 0.10854 R3 0.22114 0.09651 0.94877 R4 0.00514 -0.00623 -0.00078 0.55429 A1 0.04296 -0.00517 0.06342 0.01663 0.10627 A2 -0.05317 0.03448 -0.19608 -0.00832 -0.03354 A3 -0.00295 -0.00187 -0.00229 0.00083 0.00061 A2 A3 A2 0.10343 A3 -0.00141 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.03077 0.09909 0.55472 0.84522 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07528936D-07 EMin= 2.52830879D-02 Quartic linear search produced a step of 0.01106. Iteration 1 RMS(Cart)= 0.00092851 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00196 -0.00000 0.00000 0.00000 9.29745 R2 7.82536 -0.00071 0.00053 0.00086 0.00139 7.82675 R3 1.82821 -0.00050 -0.00022 0.00000 -0.00021 1.82800 R4 1.82181 0.00000 0.00000 0.00000 0.00000 1.82182 A1 1.78996 0.00002 0.00000 -0.00000 0.00000 1.78996 A2 2.44049 -0.00083 -0.00035 -0.00086 -0.00121 2.43928 A3 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.699243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.92 -DE/DX = -0.002 ! ! R2 R(1,3) 4.141 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9674 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5569 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 139.8299 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02000686 RMS(Int)= 0.01193296 Iteration 2 RMS(Cart)= 0.00011388 RMS(Int)= 0.01193268 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.01193268 Iteration 1 RMS(Cart)= 0.00543956 RMS(Int)= 0.00325990 Iteration 2 RMS(Cart)= 0.00148458 RMS(Int)= 0.00356923 Iteration 3 RMS(Cart)= 0.00040584 RMS(Int)= 0.00374853 Iteration 4 RMS(Cart)= 0.00011099 RMS(Int)= 0.00380332 Iteration 5 RMS(Cart)= 0.00003036 RMS(Int)= 0.00381871 Iteration 6 RMS(Cart)= 0.00000830 RMS(Int)= 0.00382295 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.00382411 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00382443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.039959 0.000047 -1.996103 2 8 0 -0.166370 -0.000019 2.954283 3 1 0 0.370278 -0.000051 2.137246 4 1 0 -1.067964 0.000023 2.612871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.952000 0.000000 3 H 4.153658 0.977517 0.000000 4 H 4.722228 0.964071 1.514846 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 462.7375916 2.2805343 2.2693501 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9204696109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9198346375 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008322 0.000001 -0.012498 Rot= 1.000000 0.000000 0.000394 -0.000000 Ang= 0.05 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358952669 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000078533 -0.000000075 0.002646844 2 8 0.005284113 -0.000000546 -0.010231212 3 1 -0.005269971 0.000000512 0.007769912 4 1 0.000064392 0.000000108 -0.000185544 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231212 RMS 0.004356931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008135392 RMS 0.003532822 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12148 R2 0.00746 0.10854 R3 0.22114 0.09651 0.94877 R4 0.00514 -0.00623 -0.00078 0.55429 A1 0.04296 -0.00517 0.06342 0.01663 0.10627 A2 -0.05317 0.03448 -0.19608 -0.00832 -0.03354 A3 -0.00295 -0.00187 -0.00229 0.00083 0.00061 A2 A3 A2 0.10343 A3 -0.00141 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.03036 0.09906 0.55471 0.83796 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85197824D-04 EMin= 2.52837167D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02691215 RMS(Int)= 0.00040489 Iteration 2 RMS(Cart)= 0.00038572 RMS(Int)= 0.00008030 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008030 Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00002507 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35792 -0.00413 0.00000 0.00000 -0.00000 9.35792 R2 7.84928 0.00147 0.00000 0.04821 0.04836 7.89764 R3 1.84724 -0.00814 0.00000 -0.01944 -0.01931 1.82793 R4 1.82183 0.00001 0.00000 0.00003 0.00003 1.82186 A1 1.78996 -0.00036 0.00000 0.00043 0.00043 1.79039 A2 2.46151 0.00136 0.00000 -0.03214 -0.03199 2.42952 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006815 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.045898 0.001800 NO RMS Displacement 0.026815 0.001200 NO Predicted change in Energy=-9.261721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.049049 0.000047 -1.995934 2 8 0 -0.172111 -0.000020 2.954537 3 1 0 0.381186 -0.000051 2.161111 4 1 0 -1.064042 0.000024 2.588583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.952000 0.000000 3 H 4.179248 0.967297 0.000000 4 H 4.695530 0.964086 1.507122 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 461.3187652 2.2808678 2.2696462 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9666616808 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9660272436 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012043 -0.000000 0.000126 Rot= 1.000000 -0.000000 -0.000392 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.359046661 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000080083 -0.000000069 0.002611745 2 8 -0.000048433 -0.000000196 -0.002578380 3 1 0.000136152 0.000000163 -0.000042131 4 1 -0.000007636 0.000000102 0.000008767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611745 RMS 0.001060600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001913862 RMS 0.000849062 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.40D-05 DEPred=-9.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 3.1432D-01 1.8335D-01 Trust test= 1.01D+00 RLast= 6.11D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12228 R2 0.00836 0.10591 R3 0.22647 0.09695 0.97586 R4 0.00516 -0.00625 -0.00073 0.55429 A1 0.04331 -0.00524 0.06505 0.01663 0.10636 A2 -0.05427 0.03392 -0.20237 -0.00834 -0.03393 A3 -0.00296 -0.00186 -0.00233 0.00083 0.00061 A2 A3 A2 0.10481 A3 -0.00139 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.03000 0.09911 0.55474 0.87490 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06078949D-07 EMin= 2.52817465D-02 Quartic linear search produced a step of 0.01136. Iteration 1 RMS(Cart)= 0.00093044 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.35792 -0.00191 -0.00000 0.00000 0.00000 9.35792 R2 7.89764 -0.00069 0.00055 0.00086 0.00141 7.89904 R3 1.82793 -0.00048 -0.00022 0.00000 -0.00021 1.82771 R4 1.82186 0.00000 0.00000 0.00000 0.00000 1.82186 A1 1.79039 0.00002 0.00000 -0.00000 0.00000 1.79040 A2 2.42952 -0.00082 -0.00036 -0.00085 -0.00121 2.42831 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-5.666509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.952 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1792 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9673 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.582 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 139.2011 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02011277 RMS(Int)= 0.01189869 Iteration 2 RMS(Cart)= 0.00011396 RMS(Int)= 0.01189841 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.01189841 Iteration 1 RMS(Cart)= 0.00543753 RMS(Int)= 0.00323201 Iteration 2 RMS(Cart)= 0.00147561 RMS(Int)= 0.00353766 Iteration 3 RMS(Cart)= 0.00040109 RMS(Int)= 0.00371375 Iteration 4 RMS(Cart)= 0.00010907 RMS(Int)= 0.00376723 Iteration 5 RMS(Cart)= 0.00002966 RMS(Int)= 0.00378216 Iteration 6 RMS(Cart)= 0.00000807 RMS(Int)= 0.00378625 Iteration 7 RMS(Cart)= 0.00000219 RMS(Int)= 0.00378737 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00378767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.041785 0.000047 -2.019336 2 8 0 -0.169554 -0.000018 2.963025 3 1 0 0.375154 -0.000052 2.151696 4 1 0 -1.067831 0.000023 2.612912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.984000 0.000000 3 H 4.191819 0.977222 0.000000 4 H 4.744523 0.964095 1.514901 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 461.2680787 2.2512671 2.2403330 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.8570763689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8564439994 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008356 0.000001 -0.012520 Rot= 1.000000 0.000000 0.000384 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358800519 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000076995 -0.000000075 0.002583610 2 8 0.005285449 -0.000000573 -0.010012563 3 1 -0.005276303 0.000000534 0.007611475 4 1 0.000067849 0.000000115 -0.000182522 ------------------------------------------------------------------- Cartesian Forces: Max 0.010012563 RMS 0.004288358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008044618 RMS 0.003484212 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12228 R2 0.00836 0.10591 R3 0.22647 0.09695 0.97586 R4 0.00516 -0.00625 -0.00073 0.55429 A1 0.04331 -0.00524 0.06505 0.01663 0.10636 A2 -0.05427 0.03392 -0.20237 -0.00834 -0.03393 A3 -0.00296 -0.00186 -0.00233 0.00083 0.00061 A2 A3 A2 0.10481 A3 -0.00139 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.02962 0.09908 0.55473 0.86744 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80050104D-04 EMin= 2.52823785D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02710648 RMS(Int)= 0.00041214 Iteration 2 RMS(Cart)= 0.00039221 RMS(Int)= 0.00008096 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008096 Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00002510 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41839 -0.00403 0.00000 0.00000 -0.00000 9.41839 R2 7.92139 0.00144 0.00000 0.04860 0.04875 7.97014 R3 1.84668 -0.00804 0.00000 -0.01915 -0.01902 1.82766 R4 1.82188 0.00000 0.00000 0.00003 0.00003 1.82190 A1 1.79040 -0.00035 0.00000 0.00043 0.00043 1.79084 A2 2.45071 0.00135 0.00000 -0.03239 -0.03223 2.41848 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006773 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.046235 0.001800 NO RMS Displacement 0.027007 0.001200 NO Predicted change in Energy=-9.004313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.050891 0.000048 -2.019173 2 8 0 -0.175431 -0.000019 2.963270 3 1 0 0.386003 -0.000052 2.175754 4 1 0 -1.063696 0.000024 2.588446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 4.984000 0.000000 3 H 4.217617 0.967155 0.000000 4 H 4.717619 0.964110 1.507296 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 459.9514477 2.2515856 2.2406171 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.9026367238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9020048550 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012119 -0.000000 0.000116 Rot= 1.000000 -0.000000 -0.000381 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358891906 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000078536 -0.000000069 0.002551117 2 8 -0.000049752 -0.000000208 -0.002518083 3 1 0.000135719 0.000000169 -0.000041604 4 1 -0.000007431 0.000000108 0.000008570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551117 RMS 0.001035932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873855 RMS 0.000830484 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.14D-05 DEPred=-9.00D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 3.1432D-01 1.8439D-01 Trust test= 1.01D+00 RLast= 6.15D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12310 R2 0.00923 0.10332 R3 0.23189 0.09737 1.00354 R4 0.00517 -0.00626 -0.00068 0.55429 A1 0.04366 -0.00530 0.06669 0.01664 0.10646 A2 -0.05537 0.03334 -0.20875 -0.00835 -0.03433 A3 -0.00298 -0.00185 -0.00237 0.00083 0.00061 A2 A3 A2 0.10619 A3 -0.00138 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.02925 0.09914 0.55475 0.90534 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02357455D-07 EMin= 2.52800093D-02 Quartic linear search produced a step of 0.01173. Iteration 1 RMS(Cart)= 0.00092807 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41839 -0.00187 -0.00000 0.00000 0.00000 9.41839 R2 7.97014 -0.00067 0.00057 0.00085 0.00142 7.97156 R3 1.82766 -0.00046 -0.00022 0.00000 -0.00022 1.82744 R4 1.82190 0.00000 0.00000 0.00000 0.00000 1.82191 A1 1.79084 0.00002 0.00001 -0.00000 0.00000 1.79084 A2 2.41848 -0.00081 -0.00038 -0.00083 -0.00120 2.41727 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001612 0.001800 YES RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-5.541607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.984 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.2176 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9672 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6073 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 138.5684 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02021687 RMS(Int)= 0.01186415 Iteration 2 RMS(Cart)= 0.00011401 RMS(Int)= 0.01186386 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.01186386 Iteration 1 RMS(Cart)= 0.00543452 RMS(Int)= 0.00320405 Iteration 2 RMS(Cart)= 0.00146633 RMS(Int)= 0.00350601 Iteration 3 RMS(Cart)= 0.00039628 RMS(Int)= 0.00367892 Iteration 4 RMS(Cart)= 0.00010715 RMS(Int)= 0.00373110 Iteration 5 RMS(Cart)= 0.00002897 RMS(Int)= 0.00374558 Iteration 6 RMS(Cart)= 0.00000783 RMS(Int)= 0.00374952 Iteration 7 RMS(Cart)= 0.00000212 RMS(Int)= 0.00375059 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00375088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043634 0.000048 -2.042589 2 8 0 -0.172771 -0.000017 2.971748 3 1 0 0.380006 -0.000053 2.166244 4 1 0 -1.067618 0.000022 2.612894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.016000 0.000000 3 H 4.230101 0.976933 0.000000 4 H 4.766767 0.964120 1.514962 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 459.8265658 2.2225544 2.2118634 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7944942885 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7938644009 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008391 0.000001 -0.012540 Rot= 1.000000 0.000000 0.000373 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358651911 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000075366 -0.000000075 0.002523055 2 8 0.005286014 -0.000000592 -0.009797443 3 1 -0.005281847 0.000000547 0.007453939 4 1 0.000071198 0.000000120 -0.000179551 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797443 RMS 0.004220977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007955195 RMS 0.003436467 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12310 R2 0.00923 0.10332 R3 0.23189 0.09737 1.00354 R4 0.00517 -0.00626 -0.00068 0.55429 A1 0.04366 -0.00530 0.06669 0.01664 0.10646 A2 -0.05537 0.03334 -0.20875 -0.00835 -0.03433 A3 -0.00298 -0.00185 -0.00237 0.00083 0.00061 A2 A3 A2 0.10619 A3 -0.00138 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.02888 0.09911 0.55474 0.89767 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75004808D-04 EMin= 2.52806084D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02728443 RMS(Int)= 0.00041892 Iteration 2 RMS(Cart)= 0.00039827 RMS(Int)= 0.00008142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008142 Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00002186 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002507 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.47887 -0.00394 0.00000 0.00000 -0.00000 9.47887 R2 7.99373 0.00140 0.00000 0.04898 0.04913 8.04286 R3 1.84614 -0.00796 0.00000 -0.01886 -0.01874 1.82740 R4 1.82192 0.00000 0.00000 0.00003 0.00003 1.82195 A1 1.79085 -0.00035 0.00000 0.00043 0.00043 1.79128 A2 2.43984 0.00134 0.00000 -0.03260 -0.03245 2.40739 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006731 0.000450 NO RMS Force 0.003200 0.000300 NO Maximum Displacement 0.046536 0.001800 NO RMS Displacement 0.027184 0.001200 NO Predicted change in Energy=-8.752076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052751 0.000048 -2.042438 2 8 0 -0.178778 -0.000019 2.971978 3 1 0 0.390780 -0.000053 2.190489 4 1 0 -1.063267 0.000023 2.588268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.016000 0.000000 3 H 4.256100 0.967018 0.000000 4 H 4.739681 0.964134 1.507476 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 458.6169661 2.2228572 2.2121352 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.8394292491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8387998281 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012186 -0.000000 0.000100 Rot= 1.000000 -0.000000 -0.000370 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358740747 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000077017 -0.000000069 0.002492309 2 8 -0.000050735 -0.000000214 -0.002459783 3 1 0.000135071 0.000000172 -0.000040845 4 1 -0.000007319 0.000000111 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492309 RMS 0.001012039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835048 RMS 0.000812468 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.88D-05 DEPred=-8.75D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 3.1432D-01 1.8537D-01 Trust test= 1.02D+00 RLast= 6.18D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12394 R2 0.01006 0.10077 R3 0.23738 0.09777 1.03178 R4 0.00519 -0.00627 -0.00063 0.55429 A1 0.04401 -0.00536 0.06836 0.01664 0.10655 A2 -0.05648 0.03275 -0.21520 -0.00837 -0.03472 A3 -0.00299 -0.00183 -0.00242 0.00083 0.00060 A2 A3 A2 0.10757 A3 -0.00137 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02528 0.02851 0.09916 0.55476 0.93650 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87048953D-08 EMin= 2.52776113D-02 Quartic linear search produced a step of 0.01213. Iteration 1 RMS(Cart)= 0.00092662 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.47887 -0.00184 -0.00000 0.00000 0.00000 9.47887 R2 8.04286 -0.00065 0.00060 0.00084 0.00144 8.04430 R3 1.82740 -0.00044 -0.00023 0.00000 -0.00022 1.82718 R4 1.82195 0.00000 0.00000 0.00000 0.00000 1.82195 A1 1.79128 0.00002 0.00001 -0.00000 0.00000 1.79128 A2 2.40739 -0.00080 -0.00039 -0.00080 -0.00120 2.40619 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-5.423077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.016 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2561 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.967 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6327 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 137.9333 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02031895 RMS(Int)= 0.01182940 Iteration 2 RMS(Cart)= 0.00011405 RMS(Int)= 0.01182910 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.01182910 Iteration 1 RMS(Cart)= 0.00543056 RMS(Int)= 0.00317609 Iteration 2 RMS(Cart)= 0.00145678 RMS(Int)= 0.00347436 Iteration 3 RMS(Cart)= 0.00039142 RMS(Int)= 0.00364411 Iteration 4 RMS(Cart)= 0.00010522 RMS(Int)= 0.00369501 Iteration 5 RMS(Cart)= 0.00002829 RMS(Int)= 0.00370906 Iteration 6 RMS(Cart)= 0.00000760 RMS(Int)= 0.00371286 Iteration 7 RMS(Cart)= 0.00000204 RMS(Int)= 0.00371388 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00371415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045501 0.000048 -2.065864 2 8 0 -0.176017 -0.000017 2.980448 3 1 0 0.384825 -0.000054 2.180885 4 1 0 -1.067324 0.000022 2.612828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.048000 0.000000 3 H 4.268496 0.976649 0.000000 4 H 4.788975 0.964143 1.515028 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 458.4166484 2.1943816 2.1839274 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7327186130 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7320910907 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008425 0.000001 -0.012557 Rot= 1.000000 0.000000 0.000363 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358506766 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000073829 -0.000000075 0.002464019 2 8 0.005284030 -0.000000605 -0.009583968 3 1 -0.005284677 0.000000556 0.007296432 4 1 0.000074475 0.000000124 -0.000176482 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583968 RMS 0.004153840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007865117 RMS 0.003388740 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12394 R2 0.01006 0.10077 R3 0.23738 0.09777 1.03178 R4 0.00519 -0.00627 -0.00063 0.55429 A1 0.04401 -0.00536 0.06836 0.01664 0.10655 A2 -0.05648 0.03275 -0.21520 -0.00837 -0.03472 A3 -0.00299 -0.00183 -0.00242 0.00083 0.00060 A2 A3 A2 0.10757 A3 -0.00137 0.02530 ITU= 0 Eigenvalues --- 0.02528 0.02815 0.09913 0.55475 0.92864 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70085461D-04 EMin= 2.52780878D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02745557 RMS(Int)= 0.00042553 Iteration 2 RMS(Cart)= 0.00040418 RMS(Int)= 0.00008177 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008177 Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00002182 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00002501 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.53934 -0.00384 0.00000 0.00000 -0.00000 9.53934 R2 8.06629 0.00137 0.00000 0.04936 0.04951 8.11580 R3 1.84560 -0.00787 0.00000 -0.01858 -0.01846 1.82714 R4 1.82197 -0.00000 0.00000 0.00003 0.00003 1.82199 A1 1.79129 -0.00035 0.00000 0.00043 0.00043 1.79172 A2 2.42892 0.00133 0.00000 -0.03281 -0.03265 2.39627 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.003167 0.000300 NO Maximum Displacement 0.046820 0.001800 NO RMS Displacement 0.027354 0.001200 NO Predicted change in Energy=-8.506151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.054626 0.000049 -2.065728 2 8 0 -0.182151 -0.000018 2.980660 3 1 0 0.395513 -0.000054 2.205313 4 1 0 -1.062752 0.000023 2.588052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.048000 0.000000 3 H 4.294697 0.966881 0.000000 4 H 4.761721 0.964157 1.507656 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 457.3176142 2.1946685 2.1841866 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7770390902 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7764120023 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012250 -0.000001 0.000077 Rot= 1.000000 -0.000000 -0.000360 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358593111 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000075696 -0.000000068 0.002434276 2 8 -0.000053723 -0.000000221 -0.002400781 3 1 0.000136747 0.000000174 -0.000041695 4 1 -0.000007328 0.000000115 0.000008200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434276 RMS 0.000988207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796373 RMS 0.000794625 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 251 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-05 DEPred=-8.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 3.1432D-01 1.8635D-01 Trust test= 1.02D+00 RLast= 6.21D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12482 R2 0.01087 0.09826 R3 0.24300 0.09815 1.06081 R4 0.00520 -0.00628 -0.00058 0.55429 A1 0.04436 -0.00542 0.07005 0.01664 0.10665 A2 -0.05761 0.03216 -0.22180 -0.00838 -0.03513 A3 -0.00300 -0.00182 -0.00247 0.00083 0.00060 A2 A3 A2 0.10897 A3 -0.00136 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.02777 0.09919 0.55477 0.96860 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.70292395D-08 EMin= 2.52739637D-02 Quartic linear search produced a step of 0.01246. Iteration 1 RMS(Cart)= 0.00092956 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.53934 -0.00180 -0.00000 0.00000 -0.00000 9.53934 R2 8.11580 -0.00063 0.00062 0.00084 0.00146 8.11726 R3 1.82714 -0.00041 -0.00023 0.00000 -0.00022 1.82692 R4 1.82199 0.00000 0.00000 0.00000 0.00000 1.82200 A1 1.79172 0.00002 0.00001 0.00000 0.00001 1.79173 A2 2.39627 -0.00079 -0.00041 -0.00079 -0.00120 2.39507 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-5.386454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.048 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2947 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9669 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6583 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 137.2961 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02041894 RMS(Int)= 0.01179448 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.01179416 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.01179416 Iteration 1 RMS(Cart)= 0.00542566 RMS(Int)= 0.00314814 Iteration 2 RMS(Cart)= 0.00144697 RMS(Int)= 0.00344273 Iteration 3 RMS(Cart)= 0.00038651 RMS(Int)= 0.00360935 Iteration 4 RMS(Cart)= 0.00010329 RMS(Int)= 0.00365900 Iteration 5 RMS(Cart)= 0.00002761 RMS(Int)= 0.00367261 Iteration 6 RMS(Cart)= 0.00000738 RMS(Int)= 0.00367628 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00367726 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00367752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047387 0.000049 -2.089163 2 8 0 -0.179290 -0.000017 2.989124 3 1 0 0.389607 -0.000054 2.195620 4 1 0 -1.066946 0.000022 2.612715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.080000 0.000000 3 H 4.307010 0.976367 0.000000 4 H 4.811149 0.964167 1.515096 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 457.0398012 2.1667350 2.1565114 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.6717456125 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6711203445 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008456 0.000001 -0.012570 Rot= 1.000000 0.000000 0.000352 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358365082 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000072531 -0.000000074 0.002405540 2 8 0.005278047 -0.000000620 -0.009370236 3 1 -0.005283121 0.000000566 0.007137966 4 1 0.000077606 0.000000128 -0.000173270 ------------------------------------------------------------------- Cartesian Forces: Max 0.009370236 RMS 0.004086043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007772498 RMS 0.003340238 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12482 R2 0.01087 0.09826 R3 0.24300 0.09815 1.06081 R4 0.00520 -0.00628 -0.00058 0.55429 A1 0.04436 -0.00542 0.07005 0.01664 0.10665 A2 -0.05761 0.03216 -0.22180 -0.00838 -0.03513 A3 -0.00300 -0.00182 -0.00247 0.00083 0.00060 A2 A3 A2 0.10897 A3 -0.00136 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.02743 0.09916 0.55477 0.96055 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65289193D-04 EMin= 2.52740607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02763031 RMS(Int)= 0.00043230 Iteration 2 RMS(Cart)= 0.00041022 RMS(Int)= 0.00008211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008211 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00002178 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002494 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00375 0.00000 0.00000 -0.00000 9.59981 R2 8.13907 0.00133 0.00000 0.04975 0.04990 8.18897 R3 1.84507 -0.00777 0.00000 -0.01831 -0.01819 1.82688 R4 1.82201 -0.00000 0.00000 0.00003 0.00003 1.82204 A1 1.79174 -0.00035 0.00000 0.00043 0.00043 1.79217 A2 2.41795 0.00131 0.00000 -0.03302 -0.03286 2.38509 A3 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.047103 0.001800 NO RMS Displacement 0.027527 0.001200 NO Predicted change in Energy=-8.266358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056521 0.000049 -2.089045 2 8 0 -0.185552 -0.000018 2.989316 3 1 0 0.400205 -0.000054 2.220237 4 1 0 -1.062148 0.000023 2.587789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.080000 0.000000 3 H 4.333418 0.966744 0.000000 4 H 4.783729 0.964181 1.507836 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 456.0534577 2.1670063 2.1567581 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.7154609173 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7148360532 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012316 -0.000000 0.000051 Rot= 1.000000 -0.000000 -0.000349 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358448993 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000074668 -0.000000068 0.002376378 2 8 -0.000060255 -0.000000232 -0.002339481 3 1 0.000142297 0.000000179 -0.000045224 4 1 -0.000007375 0.000000121 0.000008327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376378 RMS 0.000964018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757209 RMS 0.000776743 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 251 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= -8.39D-05 DEPred=-8.27D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 3.1432D-01 1.8737D-01 Trust test= 1.02D+00 RLast= 6.25D-02 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12575 R2 0.01163 0.09575 R3 0.24883 0.09848 1.09104 R4 0.00521 -0.00629 -0.00052 0.55429 A1 0.04472 -0.00548 0.07182 0.01664 0.10675 A2 -0.05878 0.03157 -0.22863 -0.00839 -0.03554 A3 -0.00301 -0.00180 -0.00251 0.00083 0.00060 A2 A3 A2 0.11040 A3 -0.00134 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02527 0.02703 0.09922 0.55478 1.00205 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.83345214D-08 EMin= 2.52674684D-02 Quartic linear search produced a step of 0.01270. Iteration 1 RMS(Cart)= 0.00093921 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00176 -0.00000 0.00000 -0.00000 9.59981 R2 8.18897 -0.00061 0.00063 0.00085 0.00149 8.19046 R3 1.82688 -0.00039 -0.00023 0.00000 -0.00023 1.82666 R4 1.82204 0.00000 0.00000 0.00000 0.00000 1.82204 A1 1.79217 0.00002 0.00001 0.00000 0.00001 1.79218 A2 2.38509 -0.00078 -0.00042 -0.00079 -0.00121 2.38389 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-5.472407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.08 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3334 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9667 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6839 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 136.6559 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02051692 RMS(Int)= 0.01175935 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.01175903 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.01175903 Iteration 1 RMS(Cart)= 0.00541984 RMS(Int)= 0.00312019 Iteration 2 RMS(Cart)= 0.00143691 RMS(Int)= 0.00341111 Iteration 3 RMS(Cart)= 0.00038156 RMS(Int)= 0.00357463 Iteration 4 RMS(Cart)= 0.00010136 RMS(Int)= 0.00362304 Iteration 5 RMS(Cart)= 0.00002693 RMS(Int)= 0.00363623 Iteration 6 RMS(Cart)= 0.00000716 RMS(Int)= 0.00363976 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00364070 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00364095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.049297 0.000049 -2.112485 2 8 0 -0.182594 -0.000016 2.997777 3 1 0 0.394357 -0.000055 2.210461 4 1 0 -1.066482 0.000022 2.612543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.112000 0.000000 3 H 4.345652 0.976083 0.000000 4 H 4.833276 0.964190 1.515163 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 455.6957873 2.1396020 2.1296030 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.6115697874 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6109466680 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008482 0.000001 -0.012579 Rot= 1.000000 0.000000 0.000342 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358226901 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000071539 -0.000000074 0.002347134 2 8 0.005266967 -0.000000642 -0.009154781 3 1 -0.005275958 0.000000582 0.006977498 4 1 0.000080530 0.000000135 -0.000169852 ------------------------------------------------------------------- Cartesian Forces: Max 0.009154781 RMS 0.004016857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007675819 RMS 0.003290325 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12575 R2 0.01163 0.09575 R3 0.24883 0.09848 1.09104 R4 0.00521 -0.00629 -0.00052 0.55429 A1 0.04472 -0.00548 0.07182 0.01664 0.10675 A2 -0.05878 0.03157 -0.22863 -0.00839 -0.03554 A3 -0.00301 -0.00180 -0.00251 0.00083 0.00060 A2 A3 A2 0.11040 A3 -0.00134 0.02530 ITU= 0 Eigenvalues --- 0.02527 0.02671 0.09918 0.55477 0.99382 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60578104D-04 EMin= 2.52662307D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02781475 RMS(Int)= 0.00043945 Iteration 2 RMS(Cart)= 0.00041659 RMS(Int)= 0.00008251 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008251 Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00002175 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002488 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66028 -0.00366 0.00000 0.00000 -0.00000 9.66028 R2 8.21209 0.00130 0.00000 0.05017 0.05032 8.26241 R3 1.84453 -0.00768 0.00000 -0.01804 -0.01791 1.82662 R4 1.82206 -0.00001 0.00000 0.00003 0.00003 1.82208 A1 1.79219 -0.00034 0.00000 0.00043 0.00043 1.79262 A2 2.40692 0.00129 0.00000 -0.03324 -0.03307 2.37384 A3 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.006588 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.047398 0.001800 NO RMS Displacement 0.027710 0.001200 NO Predicted change in Energy=-8.030781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058441 0.000050 -2.112387 2 8 0 -0.188988 -0.000017 2.997946 3 1 0 0.404863 -0.000056 2.235277 4 1 0 -1.061450 0.000023 2.587462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.112000 0.000000 3 H 4.372280 0.966604 0.000000 4 H 4.805684 0.964204 1.508015 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 454.8232083 2.1398577 2.1298372 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.6546819993 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6540592550 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012387 -0.000000 0.000022 Rot= 1.000000 -0.000000 -0.000338 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358308412 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000073927 -0.000000069 0.002318577 2 8 -0.000070387 -0.000000251 -0.002275649 3 1 0.000151876 0.000000189 -0.000051554 4 1 -0.000007562 0.000000131 0.000008627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318577 RMS 0.000939444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717505 RMS 0.000758830 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 251 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-05 DEPred=-8.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 3.1512D-01 1.8847D-01 Trust test= 1.01D+00 RLast= 6.28D-02 DXMaxT set to 1.88D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12676 R2 0.01236 0.09323 R3 0.25499 0.09874 1.12295 R4 0.00522 -0.00629 -0.00046 0.55429 A1 0.04510 -0.00555 0.07367 0.01665 0.10685 A2 -0.06002 0.03097 -0.23581 -0.00841 -0.03598 A3 -0.00303 -0.00179 -0.00256 0.00083 0.00060 A2 A3 A2 0.11190 A3 -0.00133 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02525 0.02630 0.09925 0.55479 1.03730 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02441485D-07 EMin= 2.52519694D-02 Quartic linear search produced a step of 0.01282. Iteration 1 RMS(Cart)= 0.00095447 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66028 -0.00172 -0.00000 0.00000 -0.00000 9.66028 R2 8.26241 -0.00060 0.00065 0.00088 0.00152 8.26393 R3 1.82662 -0.00036 -0.00023 0.00000 -0.00022 1.82639 R4 1.82208 0.00000 0.00000 0.00000 0.00000 1.82208 A1 1.79262 0.00002 0.00001 0.00000 0.00001 1.79263 A2 2.37384 -0.00077 -0.00042 -0.00080 -0.00122 2.37262 A3 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-5.669584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.112 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.3723 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9666 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7096 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 136.0113 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02061301 RMS(Int)= 0.01172398 Iteration 2 RMS(Cart)= 0.00011405 RMS(Int)= 0.01172364 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.01172364 Iteration 1 RMS(Cart)= 0.00541307 RMS(Int)= 0.00309220 Iteration 2 RMS(Cart)= 0.00142658 RMS(Int)= 0.00337946 Iteration 3 RMS(Cart)= 0.00037655 RMS(Int)= 0.00353990 Iteration 4 RMS(Cart)= 0.00009944 RMS(Int)= 0.00358709 Iteration 5 RMS(Cart)= 0.00002626 RMS(Int)= 0.00359987 Iteration 6 RMS(Cart)= 0.00000694 RMS(Int)= 0.00360326 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00360416 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00360440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.051235 0.000050 -2.135829 2 8 0 -0.185936 -0.000015 3.006407 3 1 0 0.399082 -0.000057 2.225422 4 1 0 -1.065927 0.000022 2.612297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.144000 0.000000 3 H 4.384438 0.975798 0.000000 4 H 4.855337 0.964213 1.515230 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 454.3833870 2.1129700 2.1031897 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.5521784129 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5515573416 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008504 0.000001 -0.012584 Rot= 1.000000 0.000000 0.000332 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358092247 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000070824 -0.000000076 0.002288920 2 8 0.005250542 -0.000000675 -0.008937259 3 1 -0.005263042 0.000000606 0.006814528 4 1 0.000083324 0.000000144 -0.000166189 ------------------------------------------------------------------- Cartesian Forces: Max 0.008937259 RMS 0.003946084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007574692 RMS 0.003238841 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12676 R2 0.01236 0.09323 R3 0.25499 0.09874 1.12295 R4 0.00522 -0.00629 -0.00046 0.55429 A1 0.04510 -0.00555 0.07367 0.01665 0.10685 A2 -0.06002 0.03097 -0.23581 -0.00841 -0.03598 A3 -0.00303 -0.00179 -0.00256 0.00083 0.00060 A2 A3 A2 0.11190 A3 -0.00133 0.02530 ITU= 0 Eigenvalues --- 0.02524 0.02600 0.09921 0.55478 1.02891 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.55899980D-04 EMin= 2.52433974D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02800853 RMS(Int)= 0.00044699 Iteration 2 RMS(Cart)= 0.00042329 RMS(Int)= 0.00008297 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008297 Iteration 1 RMS(Cart)= 0.00003854 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002484 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.72075 -0.00357 0.00000 0.00000 -0.00000 9.72075 R2 8.28539 0.00127 0.00000 0.05060 0.05075 8.33614 R3 1.84399 -0.00757 0.00000 -0.01776 -0.01764 1.82635 R4 1.82210 -0.00001 0.00000 0.00002 0.00002 1.82212 A1 1.79264 -0.00034 0.00000 0.00043 0.00043 1.79307 A2 2.39579 0.00127 0.00000 -0.03347 -0.03330 2.36249 A3 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.006531 0.000450 NO RMS Force 0.003059 0.000300 NO Maximum Displacement 0.047701 0.001800 NO RMS Displacement 0.027902 0.001200 NO Predicted change in Energy=-7.796808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060394 0.000050 -2.135753 2 8 0 -0.192464 -0.000016 3.006551 3 1 0 0.409496 -0.000057 2.250445 4 1 0 -1.060655 0.000022 2.587054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.144000 0.000000 3 H 4.411296 0.966464 0.000000 4 H 4.827570 0.964226 1.508194 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 453.6254314 2.1132105 2.1034117 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.5946794438 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5940587204 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012463 -0.000000 -0.000010 Rot= 1.000000 -0.000000 -0.000328 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358171368 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000073366 -0.000000071 0.002261364 2 8 -0.000083024 -0.000000278 -0.002210638 3 1 0.000164225 0.000000205 -0.000059786 4 1 -0.000007835 0.000000144 0.000009060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261364 RMS 0.000914861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677741 RMS 0.000741083 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 251 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= -7.91D-05 DEPred=-7.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 3.1697D-01 1.8965D-01 Trust test= 1.01D+00 RLast= 6.32D-02 DXMaxT set to 1.90D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12785 R2 0.01306 0.09069 R3 0.26154 0.09892 1.15686 R4 0.00524 -0.00630 -0.00040 0.55429 A1 0.04550 -0.00562 0.07564 0.01665 0.10696 A2 -0.06134 0.03036 -0.24340 -0.00842 -0.03643 A3 -0.00304 -0.00178 -0.00261 0.00083 0.00059 A2 A3 A2 0.11347 A3 -0.00131 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02518 0.02562 0.09928 0.55480 1.07471 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08102947D-07 EMin= 2.51766013D-02 Quartic linear search produced a step of 0.01285. Iteration 1 RMS(Cart)= 0.00097103 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.72075 -0.00168 -0.00000 0.00000 -0.00000 9.72075 R2 8.33614 -0.00058 0.00065 0.00091 0.00156 8.33770 R3 1.82635 -0.00033 -0.00023 0.00000 -0.00022 1.82613 R4 1.82212 0.00000 0.00000 0.00000 0.00000 1.82213 A1 1.79307 0.00002 0.00001 0.00001 0.00001 1.79308 A2 2.36249 -0.00077 -0.00043 -0.00082 -0.00124 2.36125 A3 3.14163 -0.00000 -0.00000 0.00001 0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-5.921876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.144 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4113 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9665 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7353 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 135.3608 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02070727 RMS(Int)= 0.01168831 Iteration 2 RMS(Cart)= 0.00011403 RMS(Int)= 0.01168796 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.01168796 Iteration 1 RMS(Cart)= 0.00540537 RMS(Int)= 0.00306414 Iteration 2 RMS(Cart)= 0.00141597 RMS(Int)= 0.00334773 Iteration 3 RMS(Cart)= 0.00037150 RMS(Int)= 0.00350511 Iteration 4 RMS(Cart)= 0.00009751 RMS(Int)= 0.00355110 Iteration 5 RMS(Cart)= 0.00002560 RMS(Int)= 0.00356348 Iteration 6 RMS(Cart)= 0.00000672 RMS(Int)= 0.00356675 Iteration 7 RMS(Cart)= 0.00000176 RMS(Int)= 0.00356761 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00356783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.053208 0.000051 -2.159196 2 8 0 -0.189319 -0.000014 3.015014 3 1 0 0.403788 -0.000058 2.240514 4 1 0 -1.065277 0.000021 2.611964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.176000 0.000000 3 H 4.423381 0.975513 0.000000 4 H 4.877320 0.964236 1.515298 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 453.1015360 2.0868269 2.0772598 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.4935502121 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4929310931 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008525 0.000001 -0.012585 Rot= 1.000000 0.000000 0.000321 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357961084 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000070261 -0.000000078 0.002231491 2 8 0.005229770 -0.000000716 -0.008718638 3 1 -0.005245534 0.000000636 0.006649545 4 1 0.000086024 0.000000157 -0.000162398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008718638 RMS 0.003874225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007470215 RMS 0.003186250 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12785 R2 0.01306 0.09069 R3 0.26154 0.09892 1.15686 R4 0.00524 -0.00630 -0.00040 0.55429 A1 0.04550 -0.00562 0.07564 0.01665 0.10696 A2 -0.06134 0.03036 -0.24340 -0.00842 -0.03643 A3 -0.00304 -0.00178 -0.00261 0.00083 0.00059 A2 A3 A2 0.11347 A3 -0.00131 0.02530 ITU= 0 Eigenvalues --- 0.02507 0.02543 0.09924 0.55479 1.06614 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51219361D-04 EMin= 2.50661094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02820583 RMS(Int)= 0.00045472 Iteration 2 RMS(Cart)= 0.00043014 RMS(Int)= 0.00008346 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008346 Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00002172 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00002372 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00002481 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78122 -0.00347 0.00000 0.00000 -0.00000 9.78122 R2 8.35898 0.00123 0.00000 0.05105 0.05120 8.41018 R3 1.84345 -0.00747 0.00000 -0.01748 -0.01736 1.82609 R4 1.82214 -0.00001 0.00000 0.00002 0.00002 1.82217 A1 1.79309 -0.00033 0.00000 0.00043 0.00043 1.79352 A2 2.38456 0.00125 0.00000 -0.03370 -0.03353 2.35103 A3 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.006469 0.000450 NO RMS Force 0.003019 0.000300 NO Maximum Displacement 0.048005 0.001800 NO RMS Displacement 0.028098 0.001200 NO Predicted change in Energy=-7.562685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.062381 0.000051 -2.159144 2 8 0 -0.195985 -0.000014 3.015131 3 1 0 0.414107 -0.000058 2.265748 4 1 0 -1.059758 0.000022 2.586561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.176000 0.000000 3 H 4.450473 0.966326 0.000000 4 H 4.849379 0.964249 1.508376 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.4595492 2.0870523 2.0774695 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.5354238279 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5348050311 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012542 0.000000 -0.000045 Rot= 1.000000 -0.000000 -0.000318 0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.358037810 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000072801 -0.000000074 0.002205553 2 8 -0.000096132 -0.000000309 -0.002146763 3 1 0.000177027 0.000000223 -0.000068327 4 1 -0.000008094 0.000000160 0.000009537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205553 RMS 0.000890869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638735 RMS 0.000723788 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 251 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-05 DEPred=-7.56D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 3.1895D-01 1.9086D-01 Trust test= 1.01D+00 RLast= 6.36D-02 DXMaxT set to 1.91D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12903 R2 0.01371 0.08814 R3 0.26848 0.09900 1.19288 R4 0.00525 -0.00630 -0.00032 0.55429 A1 0.04592 -0.00570 0.07773 0.01665 0.10708 A2 -0.06274 0.02976 -0.25141 -0.00844 -0.03692 A3 -0.00306 -0.00176 -0.00267 0.00083 0.00059 A2 A3 A2 0.11512 A3 -0.00130 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02468 0.02535 0.09931 0.55480 1.11438 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.13321037D-07 EMin= 2.46833601D-02 Quartic linear search produced a step of 0.01281. Iteration 1 RMS(Cart)= 0.00098352 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78122 -0.00164 -0.00000 0.00000 -0.00000 9.78122 R2 8.41018 -0.00056 0.00066 0.00093 0.00159 8.41177 R3 1.82609 -0.00029 -0.00022 0.00000 -0.00022 1.82588 R4 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 A1 1.79352 0.00002 0.00001 0.00001 0.00001 1.79353 A2 2.35103 -0.00076 -0.00043 -0.00083 -0.00126 2.34977 A3 3.14163 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-6.141364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.176 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.4505 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9663 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7612 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 134.7039 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02079969 RMS(Int)= 0.01165234 Iteration 2 RMS(Cart)= 0.00011400 RMS(Int)= 0.01165198 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.01165198 Iteration 1 RMS(Cart)= 0.00539671 RMS(Int)= 0.00303602 Iteration 2 RMS(Cart)= 0.00140510 RMS(Int)= 0.00331594 Iteration 3 RMS(Cart)= 0.00036639 RMS(Int)= 0.00347029 Iteration 4 RMS(Cart)= 0.00009558 RMS(Int)= 0.00351509 Iteration 5 RMS(Cart)= 0.00002494 RMS(Int)= 0.00352707 Iteration 6 RMS(Cart)= 0.00000651 RMS(Int)= 0.00353021 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00353103 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00353125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.055214 0.000051 -2.182585 2 8 0 -0.192747 -0.000013 3.023598 3 1 0 0.408475 -0.000059 2.255739 4 1 0 -1.064530 0.000020 2.611544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.208000 0.000000 3 H 4.462481 0.975231 0.000000 4 H 4.899224 0.964259 1.515369 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 451.8503535 2.0611609 2.0518014 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.4356579162 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4350406583 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008547 0.000001 -0.012585 Rot= 1.000000 0.000000 0.000311 -0.000000 Ang= 0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357833295 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000069668 -0.000000080 0.002175750 2 8 0.005206337 -0.000000759 -0.008500847 3 1 -0.005225380 0.000000669 0.006483709 4 1 0.000088711 0.000000170 -0.000158612 ------------------------------------------------------------------- Cartesian Forces: Max 0.008500847 RMS 0.003802249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364450 RMS 0.003133414 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12903 R2 0.01371 0.08814 R3 0.26848 0.09900 1.19288 R4 0.00525 -0.00630 -0.00032 0.55429 A1 0.04592 -0.00570 0.07773 0.01665 0.10708 A2 -0.06274 0.02976 -0.25141 -0.00844 -0.03692 A3 -0.00306 -0.00176 -0.00267 0.00083 0.00059 A2 A3 A2 0.11512 A3 -0.00130 0.02530 ITU= 0 Eigenvalues --- 0.02443 0.02532 0.09927 0.55480 1.10563 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.46513321D-04 EMin= 2.44265038D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02839459 RMS(Int)= 0.00046226 Iteration 2 RMS(Cart)= 0.00043677 RMS(Int)= 0.00008387 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008387 Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002476 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84169 -0.00338 0.00000 0.00000 -0.00000 9.84169 R2 8.43287 0.00120 0.00000 0.05148 0.05163 8.48450 R3 1.84292 -0.00736 0.00000 -0.01719 -0.01707 1.82585 R4 1.82218 -0.00001 0.00000 0.00002 0.00002 1.82221 A1 1.79354 -0.00033 0.00000 0.00043 0.00043 1.79397 A2 2.37322 0.00123 0.00000 -0.03393 -0.03376 2.33946 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.006405 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.048285 0.001800 NO RMS Displacement 0.028286 0.001200 NO Predicted change in Energy=-7.327298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.064399 0.000052 -2.182560 2 8 0 -0.199548 -0.000013 3.023686 3 1 0 0.418690 -0.000060 2.281179 4 1 0 -1.058759 0.000021 2.585993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.208000 0.000000 3 H 4.489804 0.966196 0.000000 4 H 4.871124 0.964271 1.508565 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 451.3265468 2.0613709 2.0519987 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.4768828106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4762658504 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012618 0.000000 -0.000084 Rot= 1.000000 -0.000000 -0.000307 -0.000000 Ang= -0.04 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357907615 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000072055 -0.000000077 0.002151995 2 8 -0.000107127 -0.000000339 -0.002086676 3 1 0.000187475 0.000000240 -0.000075206 4 1 -0.000008293 0.000000176 0.000009886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151995 RMS 0.000868089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601436 RMS 0.000707225 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 251 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= -7.43D-05 DEPred=-7.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 3.2098D-01 1.9203D-01 Trust test= 1.01D+00 RLast= 6.40D-02 DXMaxT set to 1.92D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13028 R2 0.01432 0.08559 R3 0.27577 0.09899 1.23079 R4 0.00527 -0.00630 -0.00024 0.55429 A1 0.04637 -0.00579 0.07992 0.01666 0.10721 A2 -0.06420 0.02915 -0.25978 -0.00846 -0.03742 A3 -0.00307 -0.00174 -0.00273 0.00083 0.00059 A2 A3 A2 0.11682 A3 -0.00128 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02396 0.02531 0.09934 0.55481 1.15610 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16057573D-07 EMin= 2.39595853D-02 Quartic linear search produced a step of 0.01280. Iteration 1 RMS(Cart)= 0.00098909 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84169 -0.00160 -0.00000 0.00000 -0.00000 9.84169 R2 8.48450 -0.00054 0.00066 0.00095 0.00162 8.48612 R3 1.82585 -0.00027 -0.00022 0.00000 -0.00021 1.82563 R4 1.82221 0.00000 0.00000 0.00000 0.00000 1.82221 A1 1.79397 0.00002 0.00001 0.00001 0.00002 1.79399 A2 2.33946 -0.00075 -0.00043 -0.00084 -0.00127 2.33819 A3 3.14163 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-6.246200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.208 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.4898 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9662 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7872 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 134.0412 -DE/DX = -0.0008 ! ! A3 L(1,3,2,4,-2) 180.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02089014 RMS(Int)= 0.01161613 Iteration 2 RMS(Cart)= 0.00011397 RMS(Int)= 0.01161576 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.01161576 Iteration 1 RMS(Cart)= 0.00538713 RMS(Int)= 0.00300787 Iteration 2 RMS(Cart)= 0.00139397 RMS(Int)= 0.00328413 Iteration 3 RMS(Cart)= 0.00036125 RMS(Int)= 0.00343547 Iteration 4 RMS(Cart)= 0.00009366 RMS(Int)= 0.00347910 Iteration 5 RMS(Cart)= 0.00002428 RMS(Int)= 0.00349069 Iteration 6 RMS(Cart)= 0.00000630 RMS(Int)= 0.00349372 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00349450 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00349471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057251 0.000052 -2.205999 2 8 0 -0.196215 -0.000011 3.032158 3 1 0 0.413136 -0.000061 2.271088 4 1 0 -1.063686 0.000020 2.611050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.240000 0.000000 3 H 4.501729 0.974955 0.000000 4 H 4.921064 0.964281 1.515446 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 450.6316803 2.0359599 2.0268028 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.3784723829 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3778568994 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008572 0.000001 -0.012582 Rot= 1.000000 0.000000 0.000301 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357708690 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000068888 -0.000000082 0.002122512 2 8 0.005182052 -0.000000798 -0.008286194 3 1 -0.005204595 0.000000697 0.006318626 4 1 0.000091431 0.000000183 -0.000154944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286194 RMS 0.003731283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007259740 RMS 0.003081312 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13028 R2 0.01432 0.08559 R3 0.27577 0.09899 1.23079 R4 0.00527 -0.00630 -0.00024 0.55429 A1 0.04637 -0.00579 0.07992 0.01666 0.10721 A2 -0.06420 0.02915 -0.25978 -0.00846 -0.03742 A3 -0.00307 -0.00174 -0.00273 0.00083 0.00059 A2 A3 A2 0.11682 A3 -0.00128 0.02530 ITU= 0 Eigenvalues --- 0.02370 0.02531 0.09931 0.55480 1.14718 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41798749D-04 EMin= 2.37012335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02856408 RMS(Int)= 0.00046922 Iteration 2 RMS(Cart)= 0.00044285 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008412 Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00002161 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00002358 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002465 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00329 0.00000 0.00000 -0.00000 9.90216 R2 8.50704 0.00116 0.00000 0.05190 0.05205 8.55908 R3 1.84240 -0.00726 0.00000 -0.01690 -0.01678 1.82562 R4 1.82223 -0.00001 0.00000 0.00002 0.00002 1.82225 A1 1.79400 -0.00033 0.00000 0.00043 0.00043 1.79443 A2 2.36177 0.00120 0.00000 -0.03413 -0.03395 2.32782 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006341 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.048525 0.001800 NO RMS Displacement 0.028454 0.001200 NO Predicted change in Energy=-7.091522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.066441 0.000052 -2.206005 2 8 0 -0.203146 -0.000012 3.032212 3 1 0 0.423232 -0.000061 2.296719 4 1 0 -1.057661 0.000021 2.585371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.240000 0.000000 3 H 4.529271 0.966074 0.000000 4 H 4.892831 0.964293 1.508762 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 450.2290419 2.0361545 2.0269875 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.4190300704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4184148614 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012686 0.000000 -0.000129 Rot= 1.000000 -0.000000 -0.000297 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357780607 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000071041 -0.000000079 0.002101140 2 8 -0.000114354 -0.000000362 -0.002032061 3 1 0.000193808 0.000000252 -0.000079094 4 1 -0.000008414 0.000000189 0.000010015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101140 RMS 0.000846865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566428 RMS 0.000691527 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 251 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= -7.19D-05 DEPred=-7.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 3.2296D-01 1.9311D-01 Trust test= 1.01D+00 RLast= 6.44D-02 DXMaxT set to 1.93D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13159 R2 0.01489 0.08306 R3 0.28329 0.09890 1.27017 R4 0.00528 -0.00630 -0.00016 0.55429 A1 0.04682 -0.00587 0.08220 0.01666 0.10734 A2 -0.06571 0.02856 -0.26841 -0.00847 -0.03794 A3 -0.00309 -0.00173 -0.00278 0.00083 0.00059 A2 A3 A2 0.11857 A3 -0.00126 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02322 0.02530 0.09937 0.55481 1.19947 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15452894D-07 EMin= 2.32248073D-02 Quartic linear search produced a step of 0.01290. Iteration 1 RMS(Cart)= 0.00098865 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00157 -0.00000 0.00000 -0.00000 9.90216 R2 8.55908 -0.00053 0.00067 0.00096 0.00163 8.56071 R3 1.82562 -0.00024 -0.00022 0.00000 -0.00021 1.82541 R4 1.82225 0.00000 0.00000 0.00000 0.00000 1.82225 A1 1.79443 0.00002 0.00001 0.00001 0.00002 1.79445 A2 2.32782 -0.00075 -0.00044 -0.00083 -0.00126 2.32656 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-6.211348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.24 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5293 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9661 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8133 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 133.3743 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02097838 RMS(Int)= 0.01157978 Iteration 2 RMS(Cart)= 0.00011395 RMS(Int)= 0.01157939 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.01157939 Iteration 1 RMS(Cart)= 0.00537667 RMS(Int)= 0.00297978 Iteration 2 RMS(Cart)= 0.00138264 RMS(Int)= 0.00325240 Iteration 3 RMS(Cart)= 0.00035609 RMS(Int)= 0.00340076 Iteration 4 RMS(Cart)= 0.00009174 RMS(Int)= 0.00344324 Iteration 5 RMS(Cart)= 0.00002364 RMS(Int)= 0.00345446 Iteration 6 RMS(Cart)= 0.00000609 RMS(Int)= 0.00345736 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.00345811 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00345831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.059311 0.000053 -2.229439 2 8 0 -0.199717 -0.000011 3.040691 3 1 0 0.417756 -0.000062 2.286542 4 1 0 -1.062745 0.000020 2.610502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.272000 0.000000 3 H 4.541109 0.974687 0.000000 4 H 4.942864 0.964303 1.515531 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 449.4486079 2.0112125 2.0022527 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.3219701387 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3213563467 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008599 0.000001 -0.012577 Rot= 1.000000 0.000000 0.000291 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357587051 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000067853 -0.000000083 0.002072129 2 8 0.005157904 -0.000000826 -0.008076178 3 1 -0.005184240 0.000000717 0.006155512 4 1 0.000094189 0.000000192 -0.000151463 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076178 RMS 0.003662029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007157482 RMS 0.003030536 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13159 R2 0.01489 0.08306 R3 0.28329 0.09890 1.27017 R4 0.00528 -0.00630 -0.00016 0.55429 A1 0.04682 -0.00587 0.08220 0.01666 0.10734 A2 -0.06571 0.02856 -0.26841 -0.00847 -0.03794 A3 -0.00309 -0.00173 -0.00278 0.00083 0.00059 A2 A3 A2 0.11857 A3 -0.00126 0.02530 ITU= 0 Eigenvalues --- 0.02298 0.02530 0.09934 0.55481 1.19037 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37124203D-04 EMin= 2.29769290D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02871051 RMS(Int)= 0.00047544 Iteration 2 RMS(Cart)= 0.00044825 RMS(Int)= 0.00008416 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008416 Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00002448 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.96264 -0.00321 0.00000 0.00000 -0.00000 9.96264 R2 8.58145 0.00113 0.00000 0.05228 0.05243 8.63388 R3 1.84189 -0.00716 0.00000 -0.01660 -0.01649 1.82540 R4 1.82227 -0.00002 0.00000 0.00002 0.00002 1.82229 A1 1.79446 -0.00032 0.00000 0.00043 0.00043 1.79489 A2 2.35026 0.00118 0.00000 -0.03430 -0.03412 2.31614 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.048765 0.001800 NO RMS Displacement 0.028600 0.001200 NO Predicted change in Energy=-6.857793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.068498 0.000053 -2.229479 2 8 0 -0.206771 -0.000011 3.040707 3 1 0 0.427717 -0.000062 2.312348 4 1 0 -1.056465 0.000020 2.584722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.272000 0.000000 3 H 4.568853 0.965962 0.000000 4 H 4.914531 0.964315 1.508968 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 449.1704958 2.0113914 2.0024245 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.3618522240 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3612386847 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012742 -0.000000 -0.000179 Rot= 1.000000 -0.000000 -0.000286 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357656593 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000069766 -0.000000079 0.002053007 2 8 -0.000117982 -0.000000375 -0.001982651 3 1 0.000196192 0.000000258 -0.000080309 4 1 -0.000008444 0.000000197 0.000009952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053007 RMS 0.000827126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533636 RMS 0.000676638 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 251 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= -6.95D-05 DEPred=-6.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 3.2477D-01 1.9408D-01 Trust test= 1.01D+00 RLast= 6.47D-02 DXMaxT set to 1.94D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13292 R2 0.01541 0.08060 R3 0.29096 0.09874 1.31057 R4 0.00530 -0.00629 -0.00007 0.55429 A1 0.04728 -0.00597 0.08453 0.01667 0.10747 A2 -0.06724 0.02797 -0.27720 -0.00849 -0.03847 A3 -0.00310 -0.00171 -0.00285 0.00083 0.00058 A2 A3 A2 0.12032 A3 -0.00125 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02250 0.02530 0.09941 0.55482 1.24403 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11738662D-07 EMin= 2.25042487D-02 Quartic linear search produced a step of 0.01306. Iteration 1 RMS(Cart)= 0.00098127 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.96264 -0.00153 -0.00000 0.00000 -0.00000 9.96264 R2 8.63388 -0.00051 0.00068 0.00095 0.00163 8.63552 R3 1.82540 -0.00022 -0.00022 0.00000 -0.00021 1.82519 R4 1.82229 0.00000 0.00000 0.00000 0.00000 1.82229 A1 1.79489 0.00002 0.00001 0.00002 0.00002 1.79491 A2 2.31614 -0.00073 -0.00045 -0.00081 -0.00125 2.31489 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-6.037378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.272 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.5689 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.966 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8397 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 132.7051 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02106418 RMS(Int)= 0.01154340 Iteration 2 RMS(Cart)= 0.00011393 RMS(Int)= 0.01154300 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.01154300 Iteration 1 RMS(Cart)= 0.00536538 RMS(Int)= 0.00295184 Iteration 2 RMS(Cart)= 0.00137115 RMS(Int)= 0.00322084 Iteration 3 RMS(Cart)= 0.00035093 RMS(Int)= 0.00336627 Iteration 4 RMS(Cart)= 0.00008985 RMS(Int)= 0.00340763 Iteration 5 RMS(Cart)= 0.00002301 RMS(Int)= 0.00341848 Iteration 6 RMS(Cart)= 0.00000589 RMS(Int)= 0.00342127 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00342199 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00342217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.061384 0.000053 -2.252907 2 8 0 -0.203243 -0.000010 3.049195 3 1 0 0.422321 -0.000063 2.302083 4 1 0 -1.061710 0.000019 2.609927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.304000 0.000000 3 H 4.580601 0.974427 0.000000 4 H 4.964656 0.964325 1.515624 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 448.3047549 1.9869072 1.9781400 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.2661338328 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.2655216536 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008628 0.000001 -0.012569 Rot= 1.000000 0.000000 0.000281 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357468178 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000066589 -0.000000083 0.002024482 2 8 0.005134139 -0.000000840 -0.007871444 3 1 -0.005164526 0.000000725 0.005995148 4 1 0.000096976 0.000000198 -0.000148186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007871444 RMS 0.003594758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007058167 RMS 0.002981294 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13292 R2 0.01541 0.08060 R3 0.29096 0.09874 1.31057 R4 0.00530 -0.00629 -0.00007 0.55429 A1 0.04728 -0.00597 0.08453 0.01667 0.10747 A2 -0.06724 0.02797 -0.27720 -0.00849 -0.03847 A3 -0.00310 -0.00171 -0.00285 0.00083 0.00058 A2 A3 A2 0.12032 A3 -0.00125 0.02530 ITU= 0 Eigenvalues --- 0.02227 0.02530 0.09937 0.55482 1.23477 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.32538892D-04 EMin= 2.22683583D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02883344 RMS(Int)= 0.00048089 Iteration 2 RMS(Cart)= 0.00045293 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008397 Iteration 1 RMS(Cart)= 0.00003918 RMS(Int)= 0.00002130 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002425 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.02311 -0.00312 0.00000 0.00000 -0.00000 10.02311 R2 8.65608 0.00109 0.00000 0.05263 0.05278 8.70886 R3 1.84140 -0.00706 0.00000 -0.01631 -0.01620 1.82520 R4 1.82231 -0.00002 0.00000 0.00002 0.00002 1.82233 A1 1.79492 -0.00032 0.00000 0.00043 0.00043 1.79536 A2 2.33872 0.00116 0.00000 -0.03443 -0.03426 2.30446 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006215 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.049062 0.001800 NO RMS Displacement 0.028723 0.001200 NO Predicted change in Energy=-6.628572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.070560 0.000054 -2.252987 2 8 0 -0.210411 -0.000011 3.049169 3 1 0 0.432131 -0.000063 2.328045 4 1 0 -1.055176 0.000020 2.584070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.304000 0.000000 3 H 4.608531 0.965857 0.000000 4 H 4.936253 0.964336 1.509182 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 448.1544454 1.9870702 1.9782987 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.3053416464 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3047296993 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012787 -0.000000 -0.000236 Rot= 1.000000 -0.000000 -0.000276 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357535392 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000068313 -0.000000079 0.002007221 2 8 -0.000118905 -0.000000378 -0.001937381 3 1 0.000195602 0.000000257 -0.000079606 4 1 -0.000008384 0.000000200 0.000009767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007221 RMS 0.000808597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502660 RMS 0.000662418 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 98 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.72D-05 DEPred=-6.63D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 3.2639D-01 1.9492D-01 Trust test= 1.01D+00 RLast= 6.50D-02 DXMaxT set to 1.95D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13426 R2 0.01588 0.07820 R3 0.29867 0.09855 1.35163 R4 0.00532 -0.00628 0.00003 0.55429 A1 0.04774 -0.00606 0.08690 0.01668 0.10760 A2 -0.06877 0.02740 -0.28606 -0.00851 -0.03900 A3 -0.00312 -0.00170 -0.00291 0.00083 0.00058 A2 A3 A2 0.12208 A3 -0.00123 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02181 0.02530 0.09944 0.55482 1.28941 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05930509D-07 EMin= 2.18062162D-02 Quartic linear search produced a step of 0.01324. Iteration 1 RMS(Cart)= 0.00096829 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.02311 -0.00150 -0.00000 0.00000 -0.00000 10.02311 R2 8.70886 -0.00050 0.00070 0.00093 0.00163 8.71049 R3 1.82520 -0.00021 -0.00021 0.00000 -0.00021 1.82500 R4 1.82233 0.00000 0.00000 0.00000 0.00000 1.82234 A1 1.79536 0.00002 0.00001 0.00002 0.00003 1.79538 A2 2.30446 -0.00072 -0.00045 -0.00078 -0.00123 2.30323 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-5.765508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.304 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6085 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9659 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8663 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 132.0359 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02114734 RMS(Int)= 0.01150711 Iteration 2 RMS(Cart)= 0.00011393 RMS(Int)= 0.01150670 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.01150670 Iteration 1 RMS(Cart)= 0.00535334 RMS(Int)= 0.00292414 Iteration 2 RMS(Cart)= 0.00135955 RMS(Int)= 0.00318956 Iteration 3 RMS(Cart)= 0.00034578 RMS(Int)= 0.00333211 Iteration 4 RMS(Cart)= 0.00008798 RMS(Int)= 0.00337238 Iteration 5 RMS(Cart)= 0.00002239 RMS(Int)= 0.00338287 Iteration 6 RMS(Cart)= 0.00000570 RMS(Int)= 0.00338556 Iteration 7 RMS(Cart)= 0.00000145 RMS(Int)= 0.00338624 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00338642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.063463 0.000054 -2.276407 2 8 0 -0.206785 -0.000010 3.057667 3 1 0 0.426816 -0.000063 2.317689 4 1 0 -1.060584 0.000019 2.609348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.336000 0.000000 3 H 4.620183 0.974175 0.000000 4 H 4.986468 0.964346 1.515726 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 447.2036354 1.9630332 1.9544540 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.2109523824 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.2103417410 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008659 0.000001 -0.012559 Rot= 1.000000 0.000000 0.000271 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357351911 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000065186 -0.000000082 0.001979093 2 8 0.005110326 -0.000000842 -0.007671800 3 1 -0.005144885 0.000000724 0.005837786 4 1 0.000099744 0.000000200 -0.000145078 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671800 RMS 0.003529325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961396 RMS 0.002933425 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13426 R2 0.01588 0.07820 R3 0.29867 0.09855 1.35163 R4 0.00532 -0.00628 0.00003 0.55429 A1 0.04774 -0.00606 0.08690 0.01668 0.10760 A2 -0.06877 0.02740 -0.28606 -0.00851 -0.03900 A3 -0.00312 -0.00170 -0.00291 0.00083 0.00058 A2 A3 A2 0.12208 A3 -0.00123 0.02530 ITU= 0 Eigenvalues --- 0.02158 0.02530 0.09940 0.55482 1.27998 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28082600D-04 EMin= 2.15823434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02893546 RMS(Int)= 0.00048562 Iteration 2 RMS(Cart)= 0.00045696 RMS(Int)= 0.00008357 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008357 Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002397 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.08358 -0.00304 0.00000 0.00000 -0.00000 10.08358 R2 8.73088 0.00106 0.00000 0.05296 0.05310 8.78398 R3 1.84092 -0.00696 0.00000 -0.01602 -0.01591 1.82502 R4 1.82235 -0.00002 0.00000 0.00002 0.00002 1.82237 A1 1.79539 -0.00032 0.00000 0.00043 0.00043 1.79582 A2 2.32717 0.00114 0.00000 -0.03454 -0.03436 2.29281 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006154 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.049330 0.001800 NO RMS Displacement 0.028825 0.001200 NO Predicted change in Energy=-6.405840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.072620 0.000054 -2.276530 2 8 0 -0.214058 -0.000011 3.057595 3 1 0 0.436459 -0.000064 2.343793 4 1 0 -1.053796 0.000020 2.583438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.336000 0.000000 3 H 4.648284 0.965757 0.000000 4 H 4.958023 0.964357 1.509401 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 447.1838923 1.9631803 1.9545994 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.2494950067 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.2488845781 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012821 -0.000000 -0.000298 Rot= 1.000000 -0.000000 -0.000265 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357416864 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000066801 -0.000000077 0.001963131 2 8 -0.000118533 -0.000000375 -0.001894686 3 1 0.000193599 0.000000252 -0.000077973 4 1 -0.000008266 0.000000200 0.000009528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963131 RMS 0.000790883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472905 RMS 0.000648689 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 99 out of 251 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-05 DEPred=-6.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 3.2782D-01 1.9567D-01 Trust test= 1.01D+00 RLast= 6.52D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13560 R2 0.01632 0.07589 R3 0.30641 0.09832 1.39316 R4 0.00533 -0.00627 0.00012 0.55429 A1 0.04820 -0.00614 0.08929 0.01668 0.10774 A2 -0.07030 0.02683 -0.29494 -0.00853 -0.03953 A3 -0.00313 -0.00168 -0.00297 0.00083 0.00058 A2 A3 A2 0.12381 A3 -0.00121 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02113 0.02529 0.09947 0.55483 1.33540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.95266894D-08 EMin= 2.11329469D-02 Quartic linear search produced a step of 0.01343. Iteration 1 RMS(Cart)= 0.00095359 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.08358 -0.00147 -0.00000 0.00000 -0.00000 10.08358 R2 8.78398 -0.00048 0.00071 0.00091 0.00162 8.78561 R3 1.82502 -0.00019 -0.00021 0.00000 -0.00021 1.82481 R4 1.82237 0.00000 0.00000 0.00000 0.00000 1.82237 A1 1.79582 0.00002 0.00001 0.00002 0.00003 1.79585 A2 2.29281 -0.00071 -0.00046 -0.00076 -0.00121 2.29159 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-5.466430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.336 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6483 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9658 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.893 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 131.3681 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02122771 RMS(Int)= 0.01147101 Iteration 2 RMS(Cart)= 0.00011394 RMS(Int)= 0.01147059 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.01147059 Iteration 1 RMS(Cart)= 0.00534060 RMS(Int)= 0.00289675 Iteration 2 RMS(Cart)= 0.00134788 RMS(Int)= 0.00315864 Iteration 3 RMS(Cart)= 0.00034067 RMS(Int)= 0.00329837 Iteration 4 RMS(Cart)= 0.00008614 RMS(Int)= 0.00333758 Iteration 5 RMS(Cart)= 0.00002178 RMS(Int)= 0.00334773 Iteration 6 RMS(Cart)= 0.00000551 RMS(Int)= 0.00335031 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00335096 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00335113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.065540 0.000054 -2.299941 2 8 0 -0.210334 -0.000010 3.066106 3 1 0 0.431228 -0.000064 2.333346 4 1 0 -1.059370 0.000019 2.608786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.368000 0.000000 3 H 4.659842 0.973930 0.000000 4 H 5.008322 0.964367 1.515833 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 446.1480955 1.9395801 1.9311845 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.1564207531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.1558115782 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008689 0.000001 -0.012547 Rot= 1.000000 0.000000 0.000262 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357238154 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000063762 -0.000000080 0.001935264 2 8 0.005085368 -0.000000837 -0.007476266 3 1 -0.005124023 0.000000717 0.005683067 4 1 0.000102417 0.000000200 -0.000142065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476266 RMS 0.003465164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006865897 RMS 0.002886404 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13560 R2 0.01632 0.07589 R3 0.30641 0.09832 1.39316 R4 0.00533 -0.00627 0.00012 0.55429 A1 0.04820 -0.00614 0.08929 0.01668 0.10774 A2 -0.07030 0.02683 -0.29494 -0.00853 -0.03953 A3 -0.00313 -0.00168 -0.00297 0.00083 0.00058 A2 A3 A2 0.12381 A3 -0.00121 0.02530 ITU= 0 Eigenvalues --- 0.02092 0.02529 0.09943 0.55482 1.32582 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23781655D-04 EMin= 2.09208019D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02902267 RMS(Int)= 0.00048984 Iteration 2 RMS(Cart)= 0.00046054 RMS(Int)= 0.00008302 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008302 Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00002364 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14405 -0.00297 0.00000 0.00000 -0.00000 10.14405 R2 8.80582 0.00102 0.00000 0.05326 0.05341 8.85923 R3 1.84046 -0.00687 0.00000 -0.01574 -0.01563 1.82483 R4 1.82239 -0.00002 0.00000 0.00002 0.00002 1.82241 A1 1.79586 -0.00032 0.00000 0.00043 0.00043 1.79629 A2 2.31565 0.00111 0.00000 -0.03463 -0.03445 2.28120 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006093 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.049578 0.001800 NO RMS Displacement 0.028912 0.001200 NO Predicted change in Energy=-6.190895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.074675 0.000055 -2.300109 2 8 0 -0.217707 -0.000011 3.065985 3 1 0 0.440695 -0.000064 2.359581 4 1 0 -1.052329 0.000020 2.582839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.368000 0.000000 3 H 4.688104 0.965660 0.000000 4 H 4.979858 0.964377 1.509623 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 446.2608988 1.9397112 1.9313166 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.1943128044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.1937038244 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012847 -0.000000 -0.000365 Rot= 1.000000 -0.000000 -0.000255 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357300925 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000065351 -0.000000075 0.001920055 2 8 -0.000118753 -0.000000368 -0.001852607 3 1 0.000192240 0.000000245 -0.000076766 4 1 -0.000008136 0.000000198 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920055 RMS 0.000773528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443670 RMS 0.000635259 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 100 out of 251 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= -6.28D-05 DEPred=-6.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 3.2907D-01 1.9635D-01 Trust test= 1.01D+00 RLast= 6.54D-02 DXMaxT set to 1.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13694 R2 0.01672 0.07365 R3 0.31417 0.09807 1.43519 R4 0.00535 -0.00626 0.00022 0.55429 A1 0.04866 -0.00623 0.09171 0.01669 0.10787 A2 -0.07182 0.02628 -0.30386 -0.00854 -0.04006 A3 -0.00315 -0.00166 -0.00304 0.00083 0.00057 A2 A3 A2 0.12554 A3 -0.00119 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02048 0.02529 0.09950 0.55483 1.38200 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.38851891D-08 EMin= 2.04834012D-02 Quartic linear search produced a step of 0.01357. Iteration 1 RMS(Cart)= 0.00093957 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.14405 -0.00144 -0.00000 0.00000 -0.00000 10.14405 R2 8.85923 -0.00047 0.00072 0.00089 0.00161 8.86085 R3 1.82483 -0.00018 -0.00021 0.00000 -0.00021 1.82462 R4 1.82241 0.00000 0.00000 0.00000 0.00000 1.82241 A1 1.79629 0.00002 0.00001 0.00002 0.00003 1.79632 A2 2.28120 -0.00070 -0.00047 -0.00073 -0.00119 2.28000 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001597 0.001800 YES RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-5.196898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.368 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.6881 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9657 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.92 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 130.703 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02130523 RMS(Int)= 0.01143517 Iteration 2 RMS(Cart)= 0.00011396 RMS(Int)= 0.01143473 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.01143473 Iteration 1 RMS(Cart)= 0.00532724 RMS(Int)= 0.00286972 Iteration 2 RMS(Cart)= 0.00133618 RMS(Int)= 0.00312814 Iteration 3 RMS(Cart)= 0.00033562 RMS(Int)= 0.00326511 Iteration 4 RMS(Cart)= 0.00008433 RMS(Int)= 0.00330329 Iteration 5 RMS(Cart)= 0.00002119 RMS(Int)= 0.00331310 Iteration 6 RMS(Cart)= 0.00000533 RMS(Int)= 0.00331558 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00331621 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00331637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.067613 0.000055 -2.323508 2 8 0 -0.213887 -0.000010 3.074511 3 1 0 0.435552 -0.000065 2.349046 4 1 0 -1.058068 0.000019 2.608249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.400000 0.000000 3 H 4.699567 0.973689 0.000000 4 H 5.030231 0.964387 1.515945 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 445.1399758 1.9165378 1.9083216 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.1025363780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.1019286020 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008718 0.000001 -0.012531 Rot= 1.000000 0.000000 0.000252 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357126871 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000062430 -0.000000078 0.001892325 2 8 0.005057965 -0.000000829 -0.007283568 3 1 -0.005100456 0.000000707 0.005530302 4 1 0.000104922 0.000000199 -0.000139060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283568 RMS 0.003401561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006770088 RMS 0.002839583 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13694 R2 0.01672 0.07365 R3 0.31417 0.09807 1.43519 R4 0.00535 -0.00626 0.00022 0.55429 A1 0.04866 -0.00623 0.09171 0.01669 0.10787 A2 -0.07182 0.02628 -0.30386 -0.00854 -0.04006 A3 -0.00315 -0.00166 -0.00304 0.00083 0.00057 A2 A3 A2 0.12554 A3 -0.00119 0.02530 ITU= 0 Eigenvalues --- 0.02028 0.02529 0.09946 0.55483 1.37228 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19638356D-04 EMin= 2.02826261D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02910100 RMS(Int)= 0.00049374 Iteration 2 RMS(Cart)= 0.00046383 RMS(Int)= 0.00008237 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008237 Iteration 1 RMS(Cart)= 0.00003848 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00002328 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00289 0.00000 0.00000 -0.00000 10.20452 R2 8.88089 0.00099 0.00000 0.05356 0.05370 8.93460 R3 1.84001 -0.00677 0.00000 -0.01546 -0.01536 1.82465 R4 1.82243 -0.00002 0.00000 0.00002 0.00002 1.82245 A1 1.79633 -0.00031 0.00000 0.00043 0.00043 1.79676 A2 2.30416 0.00109 0.00000 -0.03470 -0.03452 2.26964 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.006030 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.049813 0.001800 NO RMS Displacement 0.028991 0.001200 NO Predicted change in Energy=-5.983835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.076722 0.000055 -2.323725 2 8 0 -0.221353 -0.000011 3.074338 3 1 0 0.444833 -0.000065 2.375406 4 1 0 -1.050774 0.000020 2.582278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.400000 0.000000 3 H 4.727985 0.965563 0.000000 4 H 5.001763 0.964397 1.509847 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 445.3864862 1.9166533 1.9084406 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.1397930572 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.1391854594 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012868 -0.000000 -0.000436 Rot= 1.000000 -0.000000 -0.000245 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357187532 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000064044 -0.000000073 0.001877596 2 8 -0.000120994 -0.000000364 -0.001809669 3 1 0.000193044 0.000000239 -0.000077138 4 1 -0.000008006 0.000000198 0.000009211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877596 RMS 0.000756217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414434 RMS 0.000621991 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 101 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.07D-05 DEPred=-5.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 3.3022D-01 1.9699D-01 Trust test= 1.01D+00 RLast= 6.57D-02 DXMaxT set to 1.97D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13830 R2 0.01707 0.07149 R3 0.32199 0.09777 1.47792 R4 0.00536 -0.00624 0.00031 0.55429 A1 0.04913 -0.00631 0.09416 0.01669 0.10801 A2 -0.07336 0.02575 -0.31285 -0.00856 -0.04060 A3 -0.00316 -0.00165 -0.00310 0.00083 0.00057 A2 A3 A2 0.12727 A3 -0.00118 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01986 0.02529 0.09953 0.55483 1.42941 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.94479133D-08 EMin= 1.98569692D-02 Quartic linear search produced a step of 0.01353. Iteration 1 RMS(Cart)= 0.00092402 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00141 -0.00000 0.00000 -0.00000 10.20452 R2 8.93460 -0.00046 0.00073 0.00087 0.00160 8.93620 R3 1.82465 -0.00016 -0.00021 0.00000 -0.00020 1.82445 R4 1.82245 0.00000 0.00000 0.00000 0.00000 1.82245 A1 1.79676 0.00002 0.00001 0.00003 0.00003 1.79680 A2 2.26964 -0.00069 -0.00047 -0.00071 -0.00117 2.26847 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-4.960063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.4 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.728 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9656 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.947 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 130.0408 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02137989 RMS(Int)= 0.01139963 Iteration 2 RMS(Cart)= 0.00011400 RMS(Int)= 0.01139918 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.01139918 Iteration 1 RMS(Cart)= 0.00531329 RMS(Int)= 0.00284307 Iteration 2 RMS(Cart)= 0.00132446 RMS(Int)= 0.00309808 Iteration 3 RMS(Cart)= 0.00033062 RMS(Int)= 0.00323237 Iteration 4 RMS(Cart)= 0.00008256 RMS(Int)= 0.00326954 Iteration 5 RMS(Cart)= 0.00002062 RMS(Int)= 0.00327904 Iteration 6 RMS(Cart)= 0.00000515 RMS(Int)= 0.00328142 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00328202 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00328217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069679 0.000055 -2.347110 2 8 0 -0.217439 -0.000009 3.082880 3 1 0 0.439784 -0.000065 2.364781 4 1 0 -1.056681 0.000019 2.607745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.432000 0.000000 3 H 4.739353 0.973452 0.000000 4 H 5.052203 0.964407 1.516060 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 444.1801930 1.8938969 1.8858559 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.0492920807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.0486856394 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008746 0.000001 -0.012511 Rot= 1.000000 0.000000 0.000243 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357018045 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000061258 -0.000000076 0.001849918 2 8 0.005027588 -0.000000823 -0.007093111 3 1 -0.005073566 0.000000700 0.005379205 4 1 0.000107236 0.000000199 -0.000136012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093111 RMS 0.003338185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006673268 RMS 0.002792665 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 102 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13830 R2 0.01707 0.07149 R3 0.32199 0.09777 1.47792 R4 0.00536 -0.00624 0.00031 0.55429 A1 0.04913 -0.00631 0.09416 0.01669 0.10801 A2 -0.07336 0.02575 -0.31285 -0.00856 -0.04060 A3 -0.00316 -0.00165 -0.00310 0.00083 0.00057 A2 A3 A2 0.12727 A3 -0.00118 0.02530 ITU= 0 Eigenvalues --- 0.01967 0.02529 0.09950 0.55483 1.41956 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15629846D-04 EMin= 1.96671547D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02917037 RMS(Int)= 0.00049732 Iteration 2 RMS(Cart)= 0.00046682 RMS(Int)= 0.00008163 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008163 Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00002291 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26499 -0.00281 0.00000 0.00000 -0.00000 10.26499 R2 8.95608 0.00095 0.00000 0.05384 0.05398 9.01006 R3 1.83956 -0.00667 0.00000 -0.01519 -0.01509 1.82447 R4 1.82246 -0.00003 0.00000 0.00002 0.00002 1.82248 A1 1.79680 -0.00031 0.00000 0.00044 0.00044 1.79724 A2 2.29272 0.00107 0.00000 -0.03476 -0.03458 2.25814 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005966 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.050035 0.001800 NO RMS Displacement 0.029061 0.001200 NO Predicted change in Energy=-5.783511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.078760 0.000056 -2.347377 2 8 0 -0.224995 -0.000011 3.082654 3 1 0 0.448873 -0.000065 2.391259 4 1 0 -1.049134 0.000020 2.581761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.432000 0.000000 3 H 4.767921 0.965466 0.000000 4 H 5.023747 0.964416 1.510071 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 444.5608907 1.8939969 1.8859620 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.0859227694 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.0853164907 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012884 -0.000000 -0.000510 Rot= 1.000000 -0.000000 -0.000236 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.357076660 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000062883 -0.000000072 0.001835584 2 8 -0.000124951 -0.000000363 -0.001766091 3 1 0.000195737 0.000000235 -0.000078677 4 1 -0.000007903 0.000000199 0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835584 RMS 0.000738955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385186 RMS 0.000608871 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 102 out of 251 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-05 DEPred=-5.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.3130D-01 1.9760D-01 Trust test= 1.01D+00 RLast= 6.59D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13967 R2 0.01738 0.06938 R3 0.32993 0.09741 1.52155 R4 0.00537 -0.00622 0.00041 0.55429 A1 0.04959 -0.00640 0.09666 0.01670 0.10815 A2 -0.07491 0.02523 -0.32195 -0.00857 -0.04114 A3 -0.00318 -0.00163 -0.00316 0.00083 0.00057 A2 A3 A2 0.12900 A3 -0.00116 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01925 0.02529 0.09957 0.55484 1.47780 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.61399015D-08 EMin= 1.92518753D-02 Quartic linear search produced a step of 0.01339. Iteration 1 RMS(Cart)= 0.00090898 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26499 -0.00139 -0.00000 0.00000 -0.00000 10.26499 R2 9.01006 -0.00045 0.00072 0.00086 0.00159 9.01165 R3 1.82447 -0.00015 -0.00020 0.00000 -0.00020 1.82427 R4 1.82248 0.00000 0.00000 0.00000 0.00000 1.82249 A1 1.79724 0.00002 0.00001 0.00003 0.00003 1.79727 A2 2.25814 -0.00068 -0.00046 -0.00069 -0.00115 2.25699 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-4.765179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.432 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.7679 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9655 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9742 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 129.382 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02145171 RMS(Int)= 0.01136442 Iteration 2 RMS(Cart)= 0.00011407 RMS(Int)= 0.01136395 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.01136395 Iteration 1 RMS(Cart)= 0.00529882 RMS(Int)= 0.00281684 Iteration 2 RMS(Cart)= 0.00131276 RMS(Int)= 0.00306849 Iteration 3 RMS(Cart)= 0.00032568 RMS(Int)= 0.00320015 Iteration 4 RMS(Cart)= 0.00008082 RMS(Int)= 0.00323636 Iteration 5 RMS(Cart)= 0.00002006 RMS(Int)= 0.00324555 Iteration 6 RMS(Cart)= 0.00000498 RMS(Int)= 0.00324784 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324841 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00324855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.071737 0.000056 -2.370746 2 8 0 -0.220989 -0.000009 3.091215 3 1 0 0.443920 -0.000066 2.380548 4 1 0 -1.055209 0.000019 2.607280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.464000 0.000000 3 H 4.779194 0.973217 0.000000 4 H 5.074244 0.964426 1.516178 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.2690259 1.8716480 1.8637784 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.9966774542 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.9960722864 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008772 0.000001 -0.012489 Rot= 1.000000 0.000000 0.000233 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356911664 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000060233 -0.000000075 0.001807923 2 8 0.004994193 -0.000000823 -0.006904766 3 1 -0.005043327 0.000000697 0.005229752 4 1 0.000109367 0.000000201 -0.000132908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904766 RMS 0.003274969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006575332 RMS 0.002745599 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 103 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13967 R2 0.01738 0.06938 R3 0.32993 0.09741 1.52155 R4 0.00537 -0.00622 0.00041 0.55429 A1 0.04959 -0.00640 0.09666 0.01670 0.10815 A2 -0.07491 0.02523 -0.32195 -0.00857 -0.04114 A3 -0.00318 -0.00163 -0.00316 0.00083 0.00057 A2 A3 A2 0.12900 A3 -0.00116 0.02530 ITU= 0 Eigenvalues --- 0.01907 0.02529 0.09953 0.55483 1.46784 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11736659D-04 EMin= 1.90726317D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02923026 RMS(Int)= 0.00050058 Iteration 2 RMS(Cart)= 0.00046951 RMS(Int)= 0.00008081 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008081 Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00001986 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00002253 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32546 -0.00274 0.00000 0.00000 -0.00000 10.32546 R2 9.03137 0.00092 0.00000 0.05411 0.05425 9.08562 R3 1.83911 -0.00658 0.00000 -0.01493 -0.01483 1.82429 R4 1.82250 -0.00003 0.00000 0.00002 0.00002 1.82252 A1 1.79728 -0.00031 0.00000 0.00044 0.00044 1.79772 A2 2.28134 0.00104 0.00000 -0.03481 -0.03463 2.24671 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005898 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.050242 0.001800 NO RMS Displacement 0.029121 0.001200 NO Predicted change in Energy=-5.588949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.080787 0.000056 -2.371066 2 8 0 -0.228630 -0.000010 3.090933 3 1 0 0.452811 -0.000066 2.407135 4 1 0 -1.047411 0.000020 2.581296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.464000 0.000000 3 H 4.807903 0.965371 0.000000 4 H 5.045815 0.964434 1.510298 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.7838904 1.8717329 1.8638717 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.0326874008 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.0320823813 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012896 -0.000000 -0.000587 Rot= 1.000000 -0.000000 -0.000226 -0.000000 Ang= -0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356968288 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000061799 -0.000000071 0.001794140 2 8 -0.000130018 -0.000000366 -0.001722345 3 1 0.000199667 0.000000235 -0.000080995 4 1 -0.000007850 0.000000202 0.000009199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794140 RMS 0.000721844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356054 RMS 0.000595923 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 103 out of 251 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= -5.66D-05 DEPred=-5.59D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 3.3232D-01 1.9815D-01 Trust test= 1.01D+00 RLast= 6.61D-02 DXMaxT set to 1.98D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14107 R2 0.01765 0.06734 R3 0.33799 0.09699 1.56620 R4 0.00538 -0.00619 0.00050 0.55429 A1 0.05006 -0.00648 0.09922 0.01671 0.10830 A2 -0.07647 0.02473 -0.33119 -0.00858 -0.04168 A3 -0.00319 -0.00162 -0.00323 0.00083 0.00056 A2 A3 A2 0.13074 A3 -0.00114 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01867 0.02529 0.09960 0.55484 1.52729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.33666422D-08 EMin= 1.86680548D-02 Quartic linear search produced a step of 0.01314. Iteration 1 RMS(Cart)= 0.00089205 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32546 -0.00136 -0.00000 0.00000 -0.00000 10.32546 R2 9.08562 -0.00043 0.00071 0.00085 0.00157 9.08719 R3 1.82429 -0.00013 -0.00019 0.00000 -0.00019 1.82410 R4 1.82252 0.00000 0.00000 0.00000 0.00000 1.82252 A1 1.79772 0.00002 0.00001 0.00003 0.00004 1.79775 A2 2.24671 -0.00066 -0.00046 -0.00068 -0.00113 2.24558 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14165 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-4.583537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.464 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.8079 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0015 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 128.7269 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02152070 RMS(Int)= 0.01132958 Iteration 2 RMS(Cart)= 0.00011415 RMS(Int)= 0.01132910 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.01132910 Iteration 1 RMS(Cart)= 0.00528386 RMS(Int)= 0.00279103 Iteration 2 RMS(Cart)= 0.00130109 RMS(Int)= 0.00303939 Iteration 3 RMS(Cart)= 0.00032081 RMS(Int)= 0.00316850 Iteration 4 RMS(Cart)= 0.00007913 RMS(Int)= 0.00320377 Iteration 5 RMS(Cart)= 0.00001952 RMS(Int)= 0.00321266 Iteration 6 RMS(Cart)= 0.00000482 RMS(Int)= 0.00321487 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00321541 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00321555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.073785 0.000057 -2.394417 2 8 0 -0.224533 -0.000009 3.099515 3 1 0 0.447957 -0.000067 2.396338 4 1 0 -1.053656 0.000019 2.606861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.496000 0.000000 3 H 4.819081 0.972986 0.000000 4 H 5.096365 0.964444 1.516299 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 442.4063855 1.8497823 1.8420802 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.9446770243 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.9440730722 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008797 0.000001 -0.012464 Rot= 1.000000 0.000000 0.000224 -0.000000 Ang= 0.03 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356807693 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000059276 -0.000000074 0.001766564 2 8 0.004958497 -0.000000826 -0.006719134 3 1 -0.005010589 0.000000697 0.005082354 4 1 0.000111368 0.000000204 -0.000129784 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719134 RMS 0.003212259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006477093 RMS 0.002698707 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 104 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14107 R2 0.01765 0.06734 R3 0.33799 0.09699 1.56620 R4 0.00538 -0.00619 0.00050 0.55429 A1 0.05006 -0.00648 0.09922 0.01671 0.10830 A2 -0.07647 0.02473 -0.33119 -0.00858 -0.04168 A3 -0.00319 -0.00162 -0.00323 0.00083 0.00056 A2 A3 A2 0.13074 A3 -0.00114 0.02530 ITU= 0 Eigenvalues --- 0.01850 0.02529 0.09956 0.55484 1.51722 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07931710D-04 EMin= 1.84989525D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02927503 RMS(Int)= 0.00050329 Iteration 2 RMS(Cart)= 0.00047171 RMS(Int)= 0.00007990 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007990 Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00002212 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.38593 -0.00267 0.00000 0.00000 -0.00000 10.38593 R2 9.10674 0.00089 0.00000 0.05436 0.05449 9.16124 R3 1.83868 -0.00648 0.00000 -0.01466 -0.01456 1.82411 R4 1.82254 -0.00003 0.00000 0.00001 0.00001 1.82255 A1 1.79776 -0.00031 0.00000 0.00044 0.00044 1.79819 A2 2.27002 0.00102 0.00000 -0.03484 -0.03466 2.23536 A3 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005830 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.050423 0.001800 NO RMS Displacement 0.029167 0.001200 NO Predicted change in Energy=-5.398798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.082798 0.000057 -2.394792 2 8 0 -0.232252 -0.000010 3.099176 3 1 0 0.456644 -0.000067 2.423020 4 1 0 -1.045610 0.000020 2.580893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.496000 0.000000 3 H 4.847918 0.965280 0.000000 4 H 5.067983 0.964452 1.510527 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.0550122 1.8498523 1.8421609 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.9800657746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.9794619573 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012901 -0.000000 -0.000667 Rot= 1.000000 -0.000000 -0.000217 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356862367 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000060706 -0.000000071 0.001753648 2 8 -0.000134554 -0.000000371 -0.001679836 3 1 0.000203087 0.000000235 -0.000082998 4 1 -0.000007827 0.000000207 0.000009186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753648 RMS 0.000705171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327477 RMS 0.000583234 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 104 out of 251 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= -5.47D-05 DEPred=-5.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 3.3325D-01 1.9862D-01 Trust test= 1.01D+00 RLast= 6.62D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14248 R2 0.01788 0.06536 R3 0.34615 0.09651 1.61176 R4 0.00540 -0.00616 0.00060 0.55429 A1 0.05054 -0.00656 0.10183 0.01671 0.10845 A2 -0.07806 0.02425 -0.34054 -0.00860 -0.04224 A3 -0.00320 -0.00160 -0.00330 0.00083 0.00056 A2 A3 A2 0.13249 A3 -0.00112 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.02529 0.09963 0.55484 1.57777 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.01885487D-08 EMin= 1.81071392D-02 Quartic linear search produced a step of 0.01282. Iteration 1 RMS(Cart)= 0.00087139 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.38593 -0.00133 -0.00000 0.00000 -0.00000 10.38593 R2 9.16124 -0.00042 0.00070 0.00084 0.00154 9.16278 R3 1.82411 -0.00011 -0.00019 0.00000 -0.00018 1.82393 R4 1.82255 0.00000 0.00000 0.00000 0.00000 1.82255 A1 1.79819 0.00002 0.00001 0.00003 0.00004 1.79823 A2 2.23536 -0.00065 -0.00044 -0.00066 -0.00110 2.23425 A3 3.14164 -0.00000 -0.00000 0.00001 0.00001 3.14165 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-4.377205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.496 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.8479 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.029 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 128.0765 -DE/DX = -0.0007 ! ! A3 L(1,3,2,4,-2) 180.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02158686 RMS(Int)= 0.01129517 Iteration 2 RMS(Cart)= 0.00011426 RMS(Int)= 0.01129468 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.01129468 Iteration 1 RMS(Cart)= 0.00526849 RMS(Int)= 0.00276569 Iteration 2 RMS(Cart)= 0.00128948 RMS(Int)= 0.00301083 Iteration 3 RMS(Cart)= 0.00031602 RMS(Int)= 0.00313745 Iteration 4 RMS(Cart)= 0.00007748 RMS(Int)= 0.00317181 Iteration 5 RMS(Cart)= 0.00001900 RMS(Int)= 0.00318042 Iteration 6 RMS(Cart)= 0.00000466 RMS(Int)= 0.00318255 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00318307 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00318319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.075817 0.000057 -2.418123 2 8 0 -0.228066 -0.000008 3.107780 3 1 0 0.451892 -0.000067 2.412136 4 1 0 -1.052025 0.000019 2.606504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.528000 0.000000 3 H 4.858999 0.972761 0.000000 4 H 5.118580 0.964461 1.516425 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.5921389 1.8282909 1.8207525 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.8932706304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.8926678389 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008823 0.000001 -0.012437 Rot= 1.000000 0.000000 0.000215 -0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356706052 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000058297 -0.000000074 0.001726253 2 8 0.004921879 -0.000000829 -0.006537510 3 1 -0.004976890 0.000000697 0.004937963 4 1 0.000113309 0.000000207 -0.000126706 ------------------------------------------------------------------- Cartesian Forces: Max 0.006537510 RMS 0.003150782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006380184 RMS 0.002652646 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 105 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14248 R2 0.01788 0.06536 R3 0.34615 0.09651 1.61176 R4 0.00540 -0.00616 0.00060 0.55429 A1 0.05054 -0.00656 0.10183 0.01671 0.10845 A2 -0.07806 0.02425 -0.34054 -0.00860 -0.04224 A3 -0.00320 -0.00160 -0.00330 0.00083 0.00056 A2 A3 A2 0.13249 A3 -0.00112 0.02530 ITU= 0 Eigenvalues --- 0.01795 0.02529 0.09959 0.55484 1.56760 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04206768D-04 EMin= 1.79476994D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02929858 RMS(Int)= 0.00050525 Iteration 2 RMS(Cart)= 0.00047320 RMS(Int)= 0.00007884 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007884 Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00001914 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00002082 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00002168 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.44641 -0.00259 0.00000 0.00000 -0.00000 10.44641 R2 9.18218 0.00086 0.00000 0.05456 0.05470 9.23688 R3 1.83825 -0.00638 0.00000 -0.01440 -0.01430 1.82395 R4 1.82257 -0.00003 0.00000 0.00001 0.00001 1.82258 A1 1.79824 -0.00030 0.00000 0.00044 0.00044 1.79868 A2 2.25878 0.00099 0.00000 -0.03484 -0.03467 2.22411 A3 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.050568 0.001800 NO RMS Displacement 0.029192 0.001200 NO Predicted change in Energy=-5.212657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.084787 0.000057 -2.418554 2 8 0 -0.235856 -0.000009 3.107382 3 1 0 0.460366 -0.000068 2.438895 4 1 0 -1.043738 0.000020 2.580574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.528000 0.000000 3 H 4.887944 0.965194 0.000000 4 H 5.090271 0.964468 1.510762 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 442.3738056 1.8283464 1.8208209 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.9280359292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.9274332599 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012896 -0.000000 -0.000748 Rot= 1.000000 -0.000000 -0.000207 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356758823 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000059541 -0.000000070 0.001714423 2 8 -0.000136844 -0.000000373 -0.001640023 3 1 0.000204178 0.000000234 -0.000083485 4 1 -0.000007793 0.000000209 0.000009085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714423 RMS 0.000689202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299906 RMS 0.000570876 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 105 out of 251 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= -5.28D-05 DEPred=-5.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 3.3404D-01 1.9896D-01 Trust test= 1.01D+00 RLast= 6.63D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14390 R2 0.01807 0.06346 R3 0.35435 0.09598 1.65794 R4 0.00541 -0.00614 0.00070 0.55429 A1 0.05102 -0.00665 0.10447 0.01672 0.10860 A2 -0.07964 0.02379 -0.34994 -0.00861 -0.04279 A3 -0.00322 -0.00158 -0.00336 0.00083 0.00056 A2 A3 A2 0.13424 A3 -0.00110 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01757 0.02529 0.09966 0.55484 1.62890 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.60015566D-08 EMin= 1.75706695D-02 Quartic linear search produced a step of 0.01254. Iteration 1 RMS(Cart)= 0.00084808 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.44641 -0.00130 -0.00000 0.00000 -0.00000 10.44641 R2 9.23688 -0.00041 0.00069 0.00083 0.00151 9.23839 R3 1.82395 -0.00010 -0.00018 0.00000 -0.00018 1.82378 R4 1.82258 0.00000 0.00000 0.00000 0.00000 1.82258 A1 1.79868 0.00002 0.00001 0.00003 0.00004 1.79871 A2 2.22411 -0.00064 -0.00043 -0.00064 -0.00107 2.22304 A3 3.14164 -0.00000 -0.00000 0.00001 0.00000 3.14165 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-4.131610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.528 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.8879 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0565 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 127.4322 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02165014 RMS(Int)= 0.01126126 Iteration 2 RMS(Cart)= 0.00011439 RMS(Int)= 0.01126075 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01126075 Iteration 1 RMS(Cart)= 0.00525278 RMS(Int)= 0.00274086 Iteration 2 RMS(Cart)= 0.00127797 RMS(Int)= 0.00298285 Iteration 3 RMS(Cart)= 0.00031133 RMS(Int)= 0.00310706 Iteration 4 RMS(Cart)= 0.00007587 RMS(Int)= 0.00314055 Iteration 5 RMS(Cart)= 0.00001849 RMS(Int)= 0.00314889 Iteration 6 RMS(Cart)= 0.00000451 RMS(Int)= 0.00315093 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00315143 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00315155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.077827 0.000058 -2.441864 2 8 0 -0.231581 -0.000008 3.116010 3 1 0 0.455716 -0.000068 2.427923 4 1 0 -1.050324 0.000019 2.606227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.560000 0.000000 3 H 4.898928 0.972543 0.000000 4 H 5.140912 0.964478 1.516558 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.8262584 1.8071654 1.7997871 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.8424393983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.8418377150 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008848 0.000001 -0.012407 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356606640 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000057239 -0.000000073 0.001687291 2 8 0.004885494 -0.000000828 -0.006361022 3 1 -0.004943500 0.000000693 0.004797464 4 1 0.000115244 0.000000208 -0.000123733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361022 RMS 0.003091161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006285990 RMS 0.002607972 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 106 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14390 R2 0.01807 0.06346 R3 0.35435 0.09598 1.65794 R4 0.00541 -0.00614 0.00070 0.55429 A1 0.05102 -0.00665 0.10447 0.01672 0.10860 A2 -0.07964 0.02379 -0.34994 -0.00861 -0.04279 A3 -0.00322 -0.00158 -0.00336 0.00083 0.00056 A2 A3 A2 0.13424 A3 -0.00110 0.02530 ITU= 0 Eigenvalues --- 0.01742 0.02529 0.09962 0.55484 1.61864 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00576204D-04 EMin= 1.74203926D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02929884 RMS(Int)= 0.00050637 Iteration 2 RMS(Cart)= 0.00047392 RMS(Int)= 0.00007763 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007763 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00002120 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00253 0.00000 0.00000 -0.00000 10.50688 R2 9.25763 0.00083 0.00000 0.05473 0.05486 9.31249 R3 1.83784 -0.00629 0.00000 -0.01413 -0.01404 1.82380 R4 1.82260 -0.00003 0.00000 0.00001 0.00001 1.82261 A1 1.79872 -0.00030 0.00000 0.00044 0.00044 1.79916 A2 2.24764 0.00097 0.00000 -0.03481 -0.03464 2.21300 A3 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005694 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.050673 0.001800 NO RMS Displacement 0.029194 0.001200 NO Predicted change in Energy=-5.031247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.086748 0.000058 -2.442352 2 8 0 -0.239433 -0.000009 3.115551 3 1 0 0.463968 -0.000068 2.454738 4 1 0 -1.041803 0.000020 2.580359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.560000 0.000000 3 H 4.927959 0.965115 0.000000 4 H 5.112705 0.964484 1.511002 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.7399694 1.8072067 1.7998434 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.8765831206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.8759815481 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012880 -0.000000 -0.000831 Rot= 1.000000 -0.000000 -0.000198 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356657554 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000058262 -0.000000069 0.001676723 2 8 -0.000136278 -0.000000370 -0.001603296 3 1 0.000202225 0.000000230 -0.000082318 4 1 -0.000007684 0.000000209 0.000008891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676723 RMS 0.000674026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273483 RMS 0.000558855 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 106 out of 251 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= -5.09D-05 DEPred=-5.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.3461D-01 1.9916D-01 Trust test= 1.01D+00 RLast= 6.64D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14529 R2 0.01823 0.06164 R3 0.36250 0.09542 1.70426 R4 0.00543 -0.00611 0.00081 0.55429 A1 0.05149 -0.00673 0.10713 0.01673 0.10875 A2 -0.08121 0.02335 -0.35927 -0.00862 -0.04334 A3 -0.00323 -0.00157 -0.00343 0.00083 0.00055 A2 A3 A2 0.13595 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01706 0.02529 0.09969 0.55485 1.68021 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.03747125D-08 EMin= 1.70625095D-02 Quartic linear search produced a step of 0.01222. Iteration 1 RMS(Cart)= 0.00081791 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00127 -0.00000 0.00000 -0.00000 10.50688 R2 9.31249 -0.00040 0.00067 0.00080 0.00147 9.31396 R3 1.82380 -0.00009 -0.00017 0.00000 -0.00017 1.82363 R4 1.82261 0.00000 0.00000 0.00000 0.00000 1.82261 A1 1.79916 0.00002 0.00001 0.00003 0.00004 1.79920 A2 2.21300 -0.00063 -0.00042 -0.00061 -0.00103 2.21197 A3 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14165 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-3.815524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.56 -DE/DX = -0.0013 ! ! R2 R(1,3) 4.928 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0842 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 126.7955 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02171051 RMS(Int)= 0.01122794 Iteration 2 RMS(Cart)= 0.00011454 RMS(Int)= 0.01122742 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01122742 Iteration 1 RMS(Cart)= 0.00523681 RMS(Int)= 0.00271660 Iteration 2 RMS(Cart)= 0.00126659 RMS(Int)= 0.00295552 Iteration 3 RMS(Cart)= 0.00030673 RMS(Int)= 0.00307740 Iteration 4 RMS(Cart)= 0.00007431 RMS(Int)= 0.00311005 Iteration 5 RMS(Cart)= 0.00001800 RMS(Int)= 0.00311813 Iteration 6 RMS(Cart)= 0.00000436 RMS(Int)= 0.00312010 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00312058 Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.00312069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.079807 0.000058 -2.465639 2 8 0 -0.235069 -0.000008 3.124205 3 1 0 0.459421 -0.000069 2.443676 4 1 0 -1.048561 0.000019 2.606056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.592000 0.000000 3 H 4.938840 0.972335 0.000000 4 H 5.163388 0.964494 1.516699 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.1087495 1.7863975 1.7791758 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.7921645419 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.7915639173 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008875 0.000001 -0.012376 Rot= 1.000000 0.000000 0.000198 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356509332 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000056062 -0.000000071 0.001649902 2 8 0.004850551 -0.000000817 -0.006190809 3 1 -0.004911696 0.000000683 0.004661825 4 1 0.000117208 0.000000206 -0.000120918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190809 RMS 0.003034043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006195946 RMS 0.002565257 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 107 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14529 R2 0.01823 0.06164 R3 0.36250 0.09542 1.70426 R4 0.00543 -0.00611 0.00081 0.55429 A1 0.05149 -0.00673 0.10713 0.01673 0.10875 A2 -0.08121 0.02335 -0.35927 -0.00862 -0.04334 A3 -0.00323 -0.00157 -0.00343 0.00083 0.00055 A2 A3 A2 0.13595 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.01692 0.02529 0.09965 0.55484 1.66987 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.70525386D-05 EMin= 1.69208304D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02927145 RMS(Int)= 0.00050647 Iteration 2 RMS(Cart)= 0.00047373 RMS(Int)= 0.00007625 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007625 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00002069 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.56735 -0.00246 0.00000 0.00000 -0.00000 10.56735 R2 9.33306 0.00080 0.00000 0.05485 0.05497 9.38803 R3 1.83745 -0.00620 0.00000 -0.01387 -0.01378 1.82367 R4 1.82263 -0.00003 0.00000 0.00001 0.00001 1.82264 A1 1.79920 -0.00030 0.00000 0.00044 0.00044 1.79965 A2 2.23664 0.00094 0.00000 -0.03475 -0.03458 2.20206 A3 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.005630 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.050731 0.001800 NO RMS Displacement 0.029168 0.001200 NO Predicted change in Energy=-4.855199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.088671 0.000058 -2.466185 2 8 0 -0.242970 -0.000009 3.123685 3 1 0 0.467442 -0.000069 2.470521 4 1 0 -1.039817 0.000020 2.580276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.592000 0.000000 3 H 4.967931 0.965044 0.000000 4 H 5.135314 0.964499 1.511250 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.1530894 1.7864251 1.7792202 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.8256913940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.8250908695 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012850 -0.000000 -0.000916 Rot= 1.000000 -0.000000 -0.000189 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356558448 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000056839 -0.000000067 0.001640604 2 8 -0.000131944 -0.000000359 -0.001570265 3 1 0.000196270 0.000000222 -0.000078898 4 1 -0.000007487 0.000000204 0.000008559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640604 RMS 0.000659724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248383 RMS 0.000547182 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 107 out of 251 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= -4.91D-05 DEPred=-4.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.3494D-01 1.9918D-01 Trust test= 1.01D+00 RLast= 6.64D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14665 R2 0.01837 0.05991 R3 0.37047 0.09486 1.75016 R4 0.00544 -0.00608 0.00092 0.55429 A1 0.05196 -0.00681 0.10977 0.01673 0.10890 A2 -0.08272 0.02293 -0.36841 -0.00863 -0.04388 A3 -0.00325 -0.00155 -0.00350 0.00083 0.00055 A2 A3 A2 0.13761 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01659 0.02529 0.09972 0.55485 1.73108 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.34096012D-08 EMin= 1.65850869D-02 Quartic linear search produced a step of 0.01195. Iteration 1 RMS(Cart)= 0.00078362 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.56735 -0.00125 -0.00000 0.00000 -0.00000 10.56735 R2 9.38803 -0.00039 0.00066 0.00076 0.00142 9.38945 R3 1.82367 -0.00008 -0.00016 0.00000 -0.00016 1.82351 R4 1.82264 0.00000 0.00000 0.00000 0.00000 1.82264 A1 1.79965 0.00002 0.00001 0.00004 0.00004 1.79969 A2 2.20206 -0.00062 -0.00041 -0.00058 -0.00099 2.20107 A3 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14165 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-3.444418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.592 -DE/DX = -0.0012 ! ! R2 R(1,3) 4.9679 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1121 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 126.1687 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02176792 RMS(Int)= 0.01119530 Iteration 2 RMS(Cart)= 0.00011471 RMS(Int)= 0.01119477 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01119477 Iteration 1 RMS(Cart)= 0.00522067 RMS(Int)= 0.00269298 Iteration 2 RMS(Cart)= 0.00125539 RMS(Int)= 0.00292893 Iteration 3 RMS(Cart)= 0.00030226 RMS(Int)= 0.00304855 Iteration 4 RMS(Cart)= 0.00007280 RMS(Int)= 0.00308039 Iteration 5 RMS(Cart)= 0.00001753 RMS(Int)= 0.00308823 Iteration 6 RMS(Cart)= 0.00000422 RMS(Int)= 0.00309012 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00309058 Iteration 8 RMS(Cart)= 0.00000025 RMS(Int)= 0.00309069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.081749 0.000059 -2.489450 2 8 0 -0.238518 -0.000009 3.132365 3 1 0 0.462998 -0.000069 2.459367 4 1 0 -1.046746 0.000019 2.606015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.624000 0.000000 3 H 4.978708 0.972137 0.000000 4 H 5.186037 0.964508 1.516849 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.4396453 1.7659792 1.7589106 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.7424320418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.7418324285 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008903 0.000001 -0.012343 Rot= 1.000000 0.000000 0.000190 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356414008 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000054742 -0.000000069 0.001614120 2 8 0.004817632 -0.000000795 -0.006027441 3 1 -0.004882074 0.000000664 0.004531606 4 1 0.000119185 0.000000200 -0.000118284 ------------------------------------------------------------------- Cartesian Forces: Max 0.006027441 RMS 0.002979741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006110738 RMS 0.002524772 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 108 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14665 R2 0.01837 0.05991 R3 0.37047 0.09486 1.75016 R4 0.00544 -0.00608 0.00092 0.55429 A1 0.05196 -0.00681 0.10977 0.01673 0.10890 A2 -0.08272 0.02293 -0.36841 -0.00863 -0.04388 A3 -0.00325 -0.00155 -0.00350 0.00083 0.00055 A2 A3 A2 0.13761 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01645 0.02529 0.09968 0.55485 1.72067 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.36569931D-05 EMin= 1.64514482D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02921617 RMS(Int)= 0.00050555 Iteration 2 RMS(Cart)= 0.00047262 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007469 Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00002013 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62782 -0.00240 0.00000 0.00000 -0.00000 10.62782 R2 9.40839 0.00077 0.00000 0.05491 0.05504 9.46343 R3 1.83707 -0.00611 0.00000 -0.01361 -0.01353 1.82355 R4 1.82266 -0.00004 0.00000 0.00001 0.00001 1.82266 A1 1.79969 -0.00030 0.00000 0.00044 0.00044 1.80013 A2 2.22582 0.00092 0.00000 -0.03466 -0.03449 2.19133 A3 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.005569 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.050741 0.001800 NO RMS Displacement 0.029115 0.001200 NO Predicted change in Energy=-4.685574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.090548 0.000059 -2.490055 2 8 0 -0.246458 -0.000010 3.131784 3 1 0 0.470780 -0.000069 2.486218 4 1 0 -1.037790 0.000020 2.580350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.624000 0.000000 3 H 5.007831 0.964980 0.000000 4 H 5.158127 0.964512 1.511503 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.6127843 1.7659935 1.7589436 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.7753528452 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.7747533223 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012806 -0.000001 -0.001002 Rot= 1.000000 -0.000000 -0.000181 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356461396 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000055265 -0.000000064 0.001605944 2 8 -0.000124155 -0.000000339 -0.001540530 3 1 0.000186632 0.000000208 -0.000073499 4 1 -0.000007212 0.000000195 0.000008085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605944 RMS 0.000646214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224487 RMS 0.000535836 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 108 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-05 DEPred=-4.69D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 3.3498D-01 1.9903D-01 Trust test= 1.01D+00 RLast= 6.63D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14794 R2 0.01849 0.05829 R3 0.37817 0.09433 1.79505 R4 0.00546 -0.00604 0.00103 0.55429 A1 0.05241 -0.00688 0.11236 0.01674 0.10905 A2 -0.08417 0.02253 -0.37724 -0.00865 -0.04440 A3 -0.00326 -0.00154 -0.00357 0.00083 0.00055 A2 A3 A2 0.13919 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01614 0.02529 0.09974 0.55485 1.78091 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.56396678D-08 EMin= 1.61396872D-02 Quartic linear search produced a step of 0.01174. Iteration 1 RMS(Cart)= 0.00074680 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62782 -0.00122 -0.00000 0.00000 -0.00000 10.62782 R2 9.46343 -0.00038 0.00065 0.00072 0.00137 9.46480 R3 1.82355 -0.00008 -0.00016 0.00000 -0.00016 1.82339 R4 1.82266 0.00000 0.00000 0.00000 0.00000 1.82267 A1 1.80013 0.00002 0.00001 0.00004 0.00004 1.80018 A2 2.19133 -0.00060 -0.00040 -0.00054 -0.00094 2.19038 A3 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-3.043866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.624 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0078 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1401 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 125.5537 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02182236 RMS(Int)= 0.01116346 Iteration 2 RMS(Cart)= 0.00011491 RMS(Int)= 0.01116291 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.01116291 Iteration 1 RMS(Cart)= 0.00520447 RMS(Int)= 0.00267006 Iteration 2 RMS(Cart)= 0.00124441 RMS(Int)= 0.00290312 Iteration 3 RMS(Cart)= 0.00029791 RMS(Int)= 0.00302058 Iteration 4 RMS(Cart)= 0.00007134 RMS(Int)= 0.00305165 Iteration 5 RMS(Cart)= 0.00001709 RMS(Int)= 0.00305925 Iteration 6 RMS(Cart)= 0.00000409 RMS(Int)= 0.00306108 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00306152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.083645 0.000059 -2.513294 2 8 0 -0.241920 -0.000009 3.140491 3 1 0 0.466437 -0.000069 2.474971 4 1 0 -1.044889 0.000019 2.606129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.656000 0.000000 3 H 5.018504 0.971949 0.000000 4 H 5.208885 0.964522 1.517007 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.8188583 1.7459030 1.7389842 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.6932334727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.6926348260 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008931 0.000000 -0.012308 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356320569 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000053277 -0.000000066 0.001579807 2 8 0.004786613 -0.000000763 -0.005870880 3 1 -0.004854456 0.000000638 0.004406895 4 1 0.000121121 0.000000190 -0.000115823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870880 RMS 0.002928197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006030211 RMS 0.002486450 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 109 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14794 R2 0.01849 0.05829 R3 0.37817 0.09433 1.79505 R4 0.00546 -0.00604 0.00103 0.55429 A1 0.05241 -0.00688 0.11236 0.01674 0.10905 A2 -0.08417 0.02253 -0.37724 -0.00865 -0.04440 A3 -0.00326 -0.00154 -0.00357 0.00083 0.00055 A2 A3 A2 0.13919 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01601 0.02529 0.09970 0.55485 1.77045 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04080264D-05 EMin= 1.60135416D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02913529 RMS(Int)= 0.00050369 Iteration 2 RMS(Cart)= 0.00047065 RMS(Int)= 0.00007297 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007297 Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001965 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.68829 -0.00233 0.00000 0.00000 0.00000 10.68829 R2 9.48360 0.00075 0.00000 0.05493 0.05505 9.53865 R3 1.83672 -0.00603 0.00000 -0.01336 -0.01328 1.82344 R4 1.82268 -0.00004 0.00000 0.00001 0.00001 1.82269 A1 1.80018 -0.00030 0.00000 0.00044 0.00044 1.80062 A2 2.21519 0.00090 0.00000 -0.03453 -0.03436 2.18083 A3 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14164 Item Value Threshold Converged? Maximum Force 0.005512 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.050706 0.001800 NO RMS Displacement 0.029036 0.001200 NO Predicted change in Energy=-4.523206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.092370 0.000059 -2.513958 2 8 0 -0.249887 -0.000011 3.139848 3 1 0 0.473974 -0.000069 2.501804 4 1 0 -1.035733 0.000020 2.580604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.656000 0.000000 3 H 5.047634 0.964922 0.000000 4 H 5.181167 0.964525 1.511762 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.1185203 1.7459044 1.7390059 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.7255642233 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.7249656580 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012749 -0.000001 -0.001088 Rot= 1.000000 -0.000000 -0.000172 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356366302 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000053572 -0.000000060 0.001572635 2 8 -0.000113946 -0.000000311 -0.001513146 3 1 0.000174355 0.000000191 -0.000067024 4 1 -0.000006837 0.000000181 0.000007535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572635 RMS 0.000633353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201514 RMS 0.000524785 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 109 out of 251 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= -4.57D-05 DEPred=-4.52D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 3.3498D-01 1.9872D-01 Trust test= 1.01D+00 RLast= 6.62D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14916 R2 0.01859 0.05677 R3 0.38551 0.09385 1.83849 R4 0.00547 -0.00601 0.00114 0.55429 A1 0.05283 -0.00695 0.11486 0.01675 0.10919 A2 -0.08553 0.02214 -0.38565 -0.00865 -0.04490 A3 -0.00327 -0.00152 -0.00363 0.00083 0.00054 A2 A3 A2 0.14066 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01573 0.02529 0.09977 0.55485 1.82920 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.74476201D-08 EMin= 1.57286844D-02 Quartic linear search produced a step of 0.01143. Iteration 1 RMS(Cart)= 0.00070333 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.68829 -0.00120 0.00000 0.00000 -0.00000 10.68829 R2 9.53865 -0.00037 0.00063 0.00067 0.00130 9.53994 R3 1.82344 -0.00009 -0.00015 0.00000 -0.00015 1.82329 R4 1.82269 0.00000 0.00000 0.00000 0.00000 1.82269 A1 1.80062 0.00002 0.00001 0.00004 0.00004 1.80067 A2 2.18083 -0.00058 -0.00039 -0.00050 -0.00089 2.17994 A3 3.14164 -0.00000 -0.00000 0.00000 0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-2.617916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.656 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0476 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1682 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 124.9523 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02187382 RMS(Int)= 0.01113249 Iteration 2 RMS(Cart)= 0.00011513 RMS(Int)= 0.01113193 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.01113193 Iteration 1 RMS(Cart)= 0.00518830 RMS(Int)= 0.00264789 Iteration 2 RMS(Cart)= 0.00123370 RMS(Int)= 0.00287817 Iteration 3 RMS(Cart)= 0.00029371 RMS(Int)= 0.00299355 Iteration 4 RMS(Cart)= 0.00006995 RMS(Int)= 0.00302389 Iteration 5 RMS(Cart)= 0.00001666 RMS(Int)= 0.00303127 Iteration 6 RMS(Cart)= 0.00000397 RMS(Int)= 0.00303304 Iteration 7 RMS(Cart)= 0.00000094 RMS(Int)= 0.00303346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.085485 0.000059 -2.537172 2 8 0 -0.245262 -0.000010 3.148583 3 1 0 0.469732 -0.000069 2.490462 4 1 0 -1.043002 0.000020 2.606424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.688000 0.000000 3 H 5.058198 0.971772 0.000000 4 H 5.231961 0.964534 1.517172 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.2458117 1.7261611 1.7193887 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.6445575036 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.6439597808 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008960 0.000000 -0.012272 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356228923 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000051703 -0.000000062 0.001546832 2 8 0.004757718 -0.000000720 -0.005721331 3 1 -0.004829008 0.000000605 0.004288030 4 1 0.000122993 0.000000177 -0.000113531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721331 RMS 0.002879517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005954593 RMS 0.002450374 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 110 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14916 R2 0.01859 0.05677 R3 0.38551 0.09385 1.83849 R4 0.00547 -0.00601 0.00114 0.55429 A1 0.05283 -0.00695 0.11486 0.01675 0.10919 A2 -0.08553 0.02214 -0.38565 -0.00865 -0.04490 A3 -0.00327 -0.00152 -0.00363 0.00083 0.00054 A2 A3 A2 0.14066 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01561 0.02529 0.09973 0.55485 1.81869 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.73152570D-05 EMin= 1.56094636D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02902854 RMS(Int)= 0.00050086 Iteration 2 RMS(Cart)= 0.00046784 RMS(Int)= 0.00007111 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007111 Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00001831 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001903 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.74876 -0.00228 0.00000 0.00000 0.00000 10.74876 R2 9.55861 0.00072 0.00000 0.05489 0.05501 9.61362 R3 1.83638 -0.00595 0.00000 -0.01312 -0.01304 1.82334 R4 1.82271 -0.00004 0.00000 0.00000 0.00000 1.82271 A1 1.80067 -0.00030 0.00000 0.00044 0.00044 1.80112 A2 2.20481 0.00088 0.00000 -0.03437 -0.03421 2.17061 A3 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.050625 0.001800 NO RMS Displacement 0.028932 0.001200 NO Predicted change in Energy=-4.368745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.094131 0.000060 -2.537895 2 8 0 -0.253244 -0.000013 3.147879 3 1 0 0.477018 -0.000068 2.517251 4 1 0 -1.033659 0.000021 2.581062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.688000 0.000000 3 H 5.087309 0.964870 0.000000 4 H 5.204463 0.964536 1.512025 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.6691356 1.7261503 1.7193999 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.6763175150 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.6757198656 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012680 -0.000001 -0.001173 Rot= 1.000000 -0.000000 -0.000164 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356273073 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000051804 -0.000000056 0.001540648 2 8 -0.000101433 -0.000000277 -0.001487826 3 1 0.000159552 0.000000170 -0.000059764 4 1 -0.000006314 0.000000163 0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540648 RMS 0.000621109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179354 RMS 0.000514015 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 110 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-05 DEPred=-4.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 3.3498D-01 1.9824D-01 Trust test= 1.01D+00 RLast= 6.61D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15028 R2 0.01870 0.05537 R3 0.39238 0.09346 1.87988 R4 0.00548 -0.00598 0.00123 0.55429 A1 0.05323 -0.00700 0.11724 0.01675 0.10933 A2 -0.08678 0.02175 -0.39351 -0.00866 -0.04536 A3 -0.00328 -0.00151 -0.00370 0.00083 0.00054 A2 A3 A2 0.14200 A3 -0.00102 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01536 0.02529 0.09979 0.55485 1.87531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.90077530D-08 EMin= 1.53562347D-02 Quartic linear search produced a step of 0.01093. Iteration 1 RMS(Cart)= 0.00065070 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.74876 -0.00118 0.00000 0.00000 -0.00000 10.74876 R2 9.61362 -0.00036 0.00060 0.00061 0.00121 9.61483 R3 1.82334 -0.00009 -0.00014 0.00000 -0.00014 1.82320 R4 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 A1 1.80112 0.00002 0.00000 0.00004 0.00004 1.80116 A2 2.17061 -0.00057 -0.00037 -0.00045 -0.00082 2.16979 A3 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.166490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.688 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.0873 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1963 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 124.3665 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02192230 RMS(Int)= 0.01110251 Iteration 2 RMS(Cart)= 0.00011537 RMS(Int)= 0.01110193 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.01110193 Iteration 1 RMS(Cart)= 0.00517226 RMS(Int)= 0.00262654 Iteration 2 RMS(Cart)= 0.00122329 RMS(Int)= 0.00285414 Iteration 3 RMS(Cart)= 0.00028967 RMS(Int)= 0.00296754 Iteration 4 RMS(Cart)= 0.00006861 RMS(Int)= 0.00299719 Iteration 5 RMS(Cart)= 0.00001625 RMS(Int)= 0.00300436 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00300606 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00300647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.087261 0.000060 -2.561082 2 8 0 -0.248533 -0.000012 3.156644 3 1 0 0.472875 -0.000068 2.505808 4 1 0 -1.041098 0.000020 2.606927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.720000 0.000000 3 H 5.097757 0.971605 0.000000 4 H 5.255295 0.964545 1.517346 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.7195096 1.7067464 1.7001173 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.5963929901 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.5957961509 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008992 0.000000 -0.012234 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356138978 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000050068 -0.000000057 0.001515138 2 8 0.004731500 -0.000000669 -0.005579141 3 1 -0.004806232 0.000000566 0.004175413 4 1 0.000124800 0.000000160 -0.000111409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579141 RMS 0.002833931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005884435 RMS 0.002416751 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 111 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15028 R2 0.01870 0.05537 R3 0.39238 0.09346 1.87988 R4 0.00548 -0.00598 0.00123 0.55429 A1 0.05323 -0.00700 0.11724 0.01675 0.10933 A2 -0.08678 0.02175 -0.39351 -0.00866 -0.04536 A3 -0.00328 -0.00151 -0.00370 0.00083 0.00054 A2 A3 A2 0.14200 A3 -0.00102 0.02530 ITU= 0 Eigenvalues --- 0.01524 0.02529 0.09976 0.55485 1.86478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.43703188D-05 EMin= 1.52433558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02888937 RMS(Int)= 0.00049686 Iteration 2 RMS(Cart)= 0.00046396 RMS(Int)= 0.00006909 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006909 Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00001838 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.80923 -0.00222 0.00000 0.00000 0.00000 10.80923 R2 9.63336 0.00070 0.00000 0.05480 0.05491 9.68828 R3 1.83607 -0.00588 0.00000 -0.01289 -0.01281 1.82326 R4 1.82273 -0.00004 0.00000 0.00000 0.00000 1.82273 A1 1.80116 -0.00030 0.00000 0.00044 0.00044 1.80161 A2 2.19471 0.00087 0.00000 -0.03417 -0.03401 2.16070 A3 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14163 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.050486 0.001800 NO RMS Displacement 0.028795 0.001200 NO Predicted change in Energy=-4.221683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.095817 0.000060 -2.561863 2 8 0 -0.256517 -0.000014 3.155879 3 1 0 0.479904 -0.000068 2.532524 4 1 0 -1.031586 0.000022 2.581757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.720000 0.000000 3 H 5.126815 0.964825 0.000000 4 H 5.228048 0.964546 1.512292 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.2628437 1.7067241 1.7001184 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.6275986184 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.6270018451 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012595 -0.000001 -0.001258 Rot= 1.000000 -0.000000 -0.000156 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356181630 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000050009 -0.000000051 0.001509689 2 8 -0.000085597 -0.000000237 -0.001465246 3 1 0.000141327 0.000000146 -0.000050694 4 1 -0.000005721 0.000000142 0.000006250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509689 RMS 0.000609546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158123 RMS 0.000503562 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 111 out of 251 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= -4.27D-05 DEPred=-4.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.3498D-01 1.9755D-01 Trust test= 1.01D+00 RLast= 6.59D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15129 R2 0.01880 0.05408 R3 0.39869 0.09316 1.91866 R4 0.00549 -0.00594 0.00131 0.55429 A1 0.05360 -0.00705 0.11947 0.01676 0.10945 A2 -0.08790 0.02136 -0.40072 -0.00866 -0.04579 A3 -0.00330 -0.00150 -0.00376 0.00083 0.00054 A2 A3 A2 0.14319 A3 -0.00100 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01502 0.02529 0.09982 0.55485 1.91864 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.09453743D-08 EMin= 1.50202374D-02 Quartic linear search produced a step of 0.01062. Iteration 1 RMS(Cart)= 0.00060127 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.80923 -0.00116 0.00000 0.00000 -0.00000 10.80923 R2 9.68828 -0.00035 0.00058 0.00054 0.00113 9.68940 R3 1.82326 -0.00010 -0.00014 0.00000 -0.00013 1.82312 R4 1.82273 0.00000 0.00000 0.00000 0.00000 1.82273 A1 1.80161 0.00002 0.00000 0.00004 0.00004 1.80165 A2 2.16070 -0.00055 -0.00036 -0.00040 -0.00076 2.15995 A3 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.753393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.72 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1268 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2245 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.7991 -DE/DX = -0.0006 ! ! A3 L(1,3,2,4,-2) 180.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02196785 RMS(Int)= 0.01107358 Iteration 2 RMS(Cart)= 0.00011562 RMS(Int)= 0.01107300 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.01107300 Iteration 1 RMS(Cart)= 0.00515646 RMS(Int)= 0.00260605 Iteration 2 RMS(Cart)= 0.00121323 RMS(Int)= 0.00283109 Iteration 3 RMS(Cart)= 0.00028579 RMS(Int)= 0.00294260 Iteration 4 RMS(Cart)= 0.00006734 RMS(Int)= 0.00297159 Iteration 5 RMS(Cart)= 0.00001587 RMS(Int)= 0.00297857 Iteration 6 RMS(Cart)= 0.00000374 RMS(Int)= 0.00298022 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00298061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.088964 0.000060 -2.585023 2 8 0 -0.251722 -0.000014 3.164674 3 1 0 0.475859 -0.000068 2.520984 4 1 0 -1.039189 0.000021 2.607662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.752000 0.000000 3 H 5.137152 0.971448 0.000000 4 H 5.278911 0.964555 1.517525 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.2387777 1.6876520 1.6811631 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.5487357819 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.5481397878 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009021 0.000000 -0.012195 Rot= 1.000000 0.000000 0.000159 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356050678 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000048419 -0.000000052 0.001484398 2 8 0.004707357 -0.000000610 -0.005443727 3 1 -0.004785460 0.000000522 0.004068763 4 1 0.000126521 0.000000141 -0.000109434 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443727 RMS 0.002791096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005818991 RMS 0.002385273 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 112 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15129 R2 0.01880 0.05408 R3 0.39869 0.09316 1.91866 R4 0.00549 -0.00594 0.00131 0.55429 A1 0.05360 -0.00705 0.11947 0.01676 0.10945 A2 -0.08790 0.02136 -0.40072 -0.00866 -0.04579 A3 -0.00330 -0.00150 -0.00376 0.00083 0.00054 A2 A3 A2 0.14319 A3 -0.00100 0.02530 ITU= 0 Eigenvalues --- 0.01491 0.02529 0.09978 0.55485 1.90810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.15974294D-05 EMin= 1.49132178D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02872634 RMS(Int)= 0.00049198 Iteration 2 RMS(Cart)= 0.00045931 RMS(Int)= 0.00006695 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006695 Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001771 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.86970 -0.00217 0.00000 0.00000 0.00000 10.86970 R2 9.70781 0.00068 0.00000 0.05465 0.05476 9.76257 R3 1.83577 -0.00582 0.00000 -0.01267 -0.01259 1.82318 R4 1.82275 -0.00004 0.00000 -0.00000 -0.00000 1.82274 A1 1.80166 -0.00030 0.00000 0.00044 0.00044 1.80210 A2 2.18492 0.00085 0.00000 -0.03394 -0.03378 2.15114 A3 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.005362 0.000450 NO RMS Force 0.002369 0.000300 NO Maximum Displacement 0.050303 0.001800 NO RMS Displacement 0.028635 0.001200 NO Predicted change in Energy=-4.083224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097426 0.000060 -2.585860 2 8 0 -0.259696 -0.000016 3.163850 3 1 0 0.482630 -0.000067 2.547603 4 1 0 -1.029524 0.000023 2.582703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.752000 0.000000 3 H 5.166131 0.964784 0.000000 4 H 5.251938 0.964555 1.512561 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.8983261 1.6876189 1.6811547 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.5794123977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.5788164629 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012497 -0.000001 -0.001340 Rot= 1.000000 -0.000000 -0.000149 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356091913 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000048222 -0.000000045 0.001479590 2 8 -0.000068601 -0.000000194 -0.001443596 3 1 0.000121855 0.000000120 -0.000041573 4 1 -0.000005032 0.000000119 0.000005579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479590 RMS 0.000598388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137274 RMS 0.000493345 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 112 out of 251 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= -4.12D-05 DEPred=-4.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 3.3498D-01 1.9670D-01 Trust test= 1.01D+00 RLast= 6.56D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15217 R2 0.01892 0.05291 R3 0.40439 0.09299 1.95442 R4 0.00549 -0.00590 0.00137 0.55429 A1 0.05393 -0.00708 0.12152 0.01676 0.10957 A2 -0.08888 0.02098 -0.40720 -0.00866 -0.04617 A3 -0.00331 -0.00149 -0.00381 0.00083 0.00053 A2 A3 A2 0.14422 A3 -0.00099 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01472 0.02529 0.09984 0.55485 1.95874 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.34901767D-08 EMin= 1.47231531D-02 Quartic linear search produced a step of 0.01012. Iteration 1 RMS(Cart)= 0.00054432 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.86970 -0.00114 0.00000 0.00000 -0.00000 10.86970 R2 9.76257 -0.00034 0.00055 0.00048 0.00103 9.76360 R3 1.82318 -0.00011 -0.00013 0.00000 -0.00013 1.82305 R4 1.82274 0.00000 -0.00000 0.00000 0.00000 1.82275 A1 1.80210 0.00001 0.00000 0.00004 0.00004 1.80214 A2 2.15114 -0.00053 -0.00034 -0.00034 -0.00068 2.15045 A3 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.358523D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.752 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.1661 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2527 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.2512 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 180.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02201051 RMS(Int)= 0.01104580 Iteration 2 RMS(Cart)= 0.00011589 RMS(Int)= 0.01104520 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.01104520 Iteration 1 RMS(Cart)= 0.00514098 RMS(Int)= 0.00258646 Iteration 2 RMS(Cart)= 0.00120354 RMS(Int)= 0.00280907 Iteration 3 RMS(Cart)= 0.00028208 RMS(Int)= 0.00291879 Iteration 4 RMS(Cart)= 0.00006613 RMS(Int)= 0.00294716 Iteration 5 RMS(Cart)= 0.00001551 RMS(Int)= 0.00295395 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00295555 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00295592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.090588 0.000060 -2.608992 2 8 0 -0.254819 -0.000015 3.172675 3 1 0 0.478680 -0.000067 2.535963 4 1 0 -1.037289 0.000022 2.608651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.784000 0.000000 3 H 5.176353 0.971300 0.000000 4 H 5.302833 0.964564 1.517711 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.8018315 1.6688713 1.6625194 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.5015776434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.5009824580 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009052 0.000001 -0.012156 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355963975 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000046788 -0.000000047 0.001454452 2 8 0.004685467 -0.000000547 -0.005315064 3 1 -0.004766833 0.000000475 0.003968226 4 1 0.000128154 0.000000119 -0.000107614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315064 RMS 0.002751040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758376 RMS 0.002355972 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 113 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15217 R2 0.01892 0.05291 R3 0.40439 0.09299 1.95442 R4 0.00549 -0.00590 0.00137 0.55429 A1 0.05393 -0.00708 0.12152 0.01676 0.10957 A2 -0.08888 0.02098 -0.40720 -0.00866 -0.04617 A3 -0.00331 -0.00149 -0.00381 0.00083 0.00053 A2 A3 A2 0.14422 A3 -0.00099 0.02530 ITU= 0 Eigenvalues --- 0.01462 0.02529 0.09980 0.55485 1.94820 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.89858549D-05 EMin= 1.46214621D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02853549 RMS(Int)= 0.00048611 Iteration 2 RMS(Cart)= 0.00045377 RMS(Int)= 0.00006470 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006470 Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001702 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.93018 -0.00212 0.00000 0.00000 0.00000 10.93018 R2 9.78189 0.00065 0.00000 0.05445 0.05456 9.83645 R3 1.83549 -0.00576 0.00000 -0.01245 -0.01238 1.82311 R4 1.82276 -0.00004 0.00000 -0.00000 -0.00000 1.82276 A1 1.80215 -0.00030 0.00000 0.00044 0.00044 1.80259 A2 2.17548 0.00084 0.00000 -0.03367 -0.03352 2.14196 A3 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14162 Item Value Threshold Converged? Maximum Force 0.005320 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.050069 0.001800 NO RMS Displacement 0.028448 0.001200 NO Predicted change in Energy=-3.952830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.098947 0.000060 -2.609884 2 8 0 -0.262771 -0.000018 3.171795 3 1 0 0.485191 -0.000066 2.562458 4 1 0 -1.027489 0.000024 2.583928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.784000 0.000000 3 H 5.205223 0.964748 0.000000 4 H 5.276161 0.964562 1.512832 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.5729612 1.6688281 1.6625021 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.5317475115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.5311523795 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012386 -0.000002 -0.001419 Rot= 1.000000 -0.000000 -0.000142 -0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.356003871 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000046476 -0.000000039 0.001450304 2 8 -0.000049762 -0.000000147 -0.001423225 3 1 0.000100471 0.000000093 -0.000031997 4 1 -0.000004234 0.000000093 0.000004918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450304 RMS 0.000587704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116855 RMS 0.000483387 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 113 out of 251 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= -3.99D-05 DEPred=-3.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 3.3498D-01 1.9566D-01 Trust test= 1.01D+00 RLast= 6.52D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15293 R2 0.01905 0.05185 R3 0.40937 0.09295 1.98665 R4 0.00549 -0.00587 0.00140 0.55429 A1 0.05422 -0.00709 0.12336 0.01676 0.10968 A2 -0.08970 0.02059 -0.41283 -0.00865 -0.04649 A3 -0.00332 -0.00148 -0.00387 0.00083 0.00053 A2 A3 A2 0.14505 A3 -0.00097 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01447 0.02529 0.09986 0.55485 1.99506 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67175897D-08 EMin= 1.44669670D-02 Quartic linear search produced a step of 0.00948. Iteration 1 RMS(Cart)= 0.00048144 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.93018 -0.00112 0.00000 0.00000 0.00000 10.93018 R2 9.83645 -0.00033 0.00052 0.00040 0.00092 9.83737 R3 1.82311 -0.00012 -0.00012 0.00000 -0.00012 1.82299 R4 1.82276 0.00000 -0.00000 -0.00000 -0.00000 1.82276 A1 1.80259 0.00001 0.00000 0.00004 0.00004 1.80263 A2 2.14196 -0.00051 -0.00032 -0.00029 -0.00061 2.14135 A3 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-9.932758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.784 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2052 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2808 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.725 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 180.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02205033 RMS(Int)= 0.01101925 Iteration 2 RMS(Cart)= 0.00011618 RMS(Int)= 0.01101864 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.01101864 Iteration 1 RMS(Cart)= 0.00512592 RMS(Int)= 0.00256783 Iteration 2 RMS(Cart)= 0.00119427 RMS(Int)= 0.00278812 Iteration 3 RMS(Cart)= 0.00027856 RMS(Int)= 0.00289616 Iteration 4 RMS(Cart)= 0.00006499 RMS(Int)= 0.00292394 Iteration 5 RMS(Cart)= 0.00001516 RMS(Int)= 0.00293056 Iteration 6 RMS(Cart)= 0.00000354 RMS(Int)= 0.00293211 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00293247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.092123 0.000061 -2.632988 2 8 0 -0.257813 -0.000018 3.180651 3 1 0 0.481334 -0.000066 2.550714 4 1 0 -1.035414 0.000023 2.609921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.816000 0.000000 3 H 5.215325 0.971164 0.000000 4 H 5.327090 0.964570 1.517903 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.4063876 1.6503976 1.6441797 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.4549081965 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.4543137852 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009084 0.000001 -0.012116 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355878818 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000045207 -0.000000041 0.001425295 2 8 0.004666423 -0.000000479 -0.005193424 3 1 -0.004750935 0.000000425 0.003874106 4 1 0.000129718 0.000000095 -0.000105977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193424 RMS 0.002713989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005703162 RMS 0.002329063 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 114 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15293 R2 0.01905 0.05185 R3 0.40937 0.09295 1.98665 R4 0.00549 -0.00587 0.00140 0.55429 A1 0.05422 -0.00709 0.12336 0.01676 0.10968 A2 -0.08970 0.02059 -0.41283 -0.00865 -0.04649 A3 -0.00332 -0.00148 -0.00387 0.00083 0.00053 A2 A3 A2 0.14505 A3 -0.00097 0.02530 ITU= 0 Eigenvalues --- 0.01437 0.02529 0.09982 0.55485 1.98453 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.65262917D-05 EMin= 1.43700972D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02831256 RMS(Int)= 0.00047911 Iteration 2 RMS(Cart)= 0.00044723 RMS(Int)= 0.00006233 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006233 Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00001448 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001631 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.99065 -0.00207 0.00000 0.00000 0.00000 10.99065 R2 9.85554 0.00063 0.00000 0.05418 0.05428 9.90982 R3 1.83523 -0.00570 0.00000 -0.01225 -0.01218 1.82305 R4 1.82277 -0.00004 0.00000 -0.00001 -0.00001 1.82277 A1 1.80264 -0.00030 0.00000 0.00044 0.00044 1.80308 A2 2.16642 0.00083 0.00000 -0.03337 -0.03322 2.13319 A3 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 Item Value Threshold Converged? Maximum Force 0.005282 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.049775 0.001800 NO RMS Displacement 0.028228 0.001200 NO Predicted change in Energy=-3.830035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.100371 0.000061 -2.633932 2 8 0 -0.265729 -0.000021 3.179716 3 1 0 0.487583 -0.000065 2.577053 4 1 0 -1.025499 0.000025 2.585460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.816000 0.000000 3 H 5.244050 0.964718 0.000000 4 H 5.300747 0.964568 1.513105 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.2836576 1.6503452 1.6441542 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.4845917283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.4839973649 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012259 -0.000002 -0.001494 Rot= 1.000000 -0.000000 -0.000135 0.000000 Ang= -0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355917459 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000044785 -0.000000034 0.001421628 2 8 -0.000028210 -0.000000097 -0.001404699 3 1 0.000076401 0.000000065 -0.000021108 4 1 -0.000003406 0.000000066 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421628 RMS 0.000577590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097000 RMS 0.000473770 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 114 out of 251 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= -3.86D-05 DEPred=-3.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 3.3498D-01 1.9439D-01 Trust test= 1.01D+00 RLast= 6.48D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15354 R2 0.01920 0.05092 R3 0.41357 0.09306 2.01483 R4 0.00549 -0.00583 0.00140 0.55428 A1 0.05446 -0.00710 0.12496 0.01677 0.10977 A2 -0.09035 0.02020 -0.41754 -0.00864 -0.04676 A3 -0.00332 -0.00147 -0.00392 0.00083 0.00053 A2 A3 A2 0.14569 A3 -0.00096 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01425 0.02529 0.09988 0.55485 2.02705 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10036306D-08 EMin= 1.42485446D-02 Quartic linear search produced a step of 0.00909. Iteration 1 RMS(Cart)= 0.00042460 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.99065 -0.00110 0.00000 0.00000 0.00000 10.99065 R2 9.90982 -0.00032 0.00049 0.00033 0.00082 9.91064 R3 1.82305 -0.00014 -0.00011 -0.00000 -0.00011 1.82294 R4 1.82277 0.00000 -0.00000 -0.00000 -0.00000 1.82277 A1 1.80308 0.00001 0.00000 0.00004 0.00004 1.80312 A2 2.13319 -0.00049 -0.00030 -0.00023 -0.00053 2.13266 A3 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-6.995214D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.816 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2441 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3087 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.223 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02208740 RMS(Int)= 0.01099398 Iteration 2 RMS(Cart)= 0.00011647 RMS(Int)= 0.01099336 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.01099336 Iteration 1 RMS(Cart)= 0.00511137 RMS(Int)= 0.00255018 Iteration 2 RMS(Cart)= 0.00118544 RMS(Int)= 0.00276829 Iteration 3 RMS(Cart)= 0.00027523 RMS(Int)= 0.00287473 Iteration 4 RMS(Cart)= 0.00006392 RMS(Int)= 0.00290198 Iteration 5 RMS(Cart)= 0.00001485 RMS(Int)= 0.00290843 Iteration 6 RMS(Cart)= 0.00000345 RMS(Int)= 0.00290994 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00291029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.093562 0.000061 -2.657009 2 8 0 -0.260694 -0.000020 3.188602 3 1 0 0.483817 -0.000065 2.565213 4 1 0 -1.033577 0.000024 2.611490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.848000 0.000000 3 H 5.254043 0.971036 0.000000 4 H 5.351701 0.964576 1.518099 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.0502187 1.6322247 1.6261378 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.4087245372 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.4081308671 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009112 0.000001 -0.012077 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355795180 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000043690 -0.000000036 0.001396764 2 8 0.004649548 -0.000000406 -0.005078220 3 1 -0.004737041 0.000000373 0.003785976 4 1 0.000131183 0.000000069 -0.000104520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078220 RMS 0.002679564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005652504 RMS 0.002304208 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 115 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15354 R2 0.01920 0.05092 R3 0.41357 0.09306 2.01483 R4 0.00549 -0.00583 0.00140 0.55428 A1 0.05446 -0.00710 0.12496 0.01677 0.10977 A2 -0.09035 0.02020 -0.41754 -0.00864 -0.04676 A3 -0.00332 -0.00147 -0.00392 0.00083 0.00053 A2 A3 A2 0.14569 A3 -0.00096 0.02530 ITU= 0 Eigenvalues --- 0.01416 0.02529 0.09985 0.55485 2.01656 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.42340951D-05 EMin= 1.41560679D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02806630 RMS(Int)= 0.00047130 Iteration 2 RMS(Cart)= 0.00043997 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005989 Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001560 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.05112 -0.00202 0.00000 0.00000 0.00000 11.05112 R2 9.92870 0.00062 0.00000 0.05386 0.05396 9.98266 R3 1.83499 -0.00565 0.00000 -0.01205 -0.01199 1.82300 R4 1.82278 -0.00004 0.00000 -0.00001 -0.00001 1.82278 A1 1.80312 -0.00030 0.00000 0.00044 0.00044 1.80356 A2 2.15776 0.00082 0.00000 -0.03303 -0.03289 2.12487 A3 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 Item Value Threshold Converged? Maximum Force 0.005247 0.000450 NO RMS Force 0.002304 0.000300 NO Maximum Displacement 0.049436 0.001800 NO RMS Displacement 0.027985 0.001200 NO Predicted change in Energy=-3.715600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101694 0.000061 -2.658002 2 8 0 -0.268563 -0.000023 3.187617 3 1 0 0.489806 -0.000064 2.591373 4 1 0 -1.023565 0.000026 2.587309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.848000 0.000000 3 H 5.282595 0.964691 0.000000 4 H 5.325705 0.964571 1.513376 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.0281946 1.6321639 1.6261047 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.4379497694 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.4373561423 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.012121 -0.000002 -0.001565 Rot= 1.000000 -0.000000 -0.000128 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355832655 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000043154 -0.000000028 0.001393376 2 8 -0.000006130 -0.000000045 -0.001386535 3 1 0.000051888 0.000000036 -0.000010276 4 1 -0.000002604 0.000000037 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393376 RMS 0.000567795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077323 RMS 0.000464443 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 115 out of 251 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= -3.75D-05 DEPred=-3.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 3.3498D-01 1.9296D-01 Trust test= 1.01D+00 RLast= 6.43D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15399 R2 0.01937 0.05010 R3 0.41696 0.09333 2.03872 R4 0.00548 -0.00579 0.00137 0.55428 A1 0.05465 -0.00709 0.12631 0.01676 0.10984 A2 -0.09083 0.01980 -0.42130 -0.00861 -0.04698 A3 -0.00333 -0.00146 -0.00396 0.00083 0.00052 A2 A3 A2 0.14613 A3 -0.00095 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.02529 0.09990 0.55485 2.05447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40659335D-02 Quartic linear search produced a step of 0.00875. Iteration 1 RMS(Cart)= 0.00037033 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.05112 -0.00108 0.00000 0.00000 0.00000 11.05112 R2 9.98266 -0.00031 0.00047 0.00025 0.00073 9.98338 R3 1.82300 -0.00016 -0.00010 -0.00000 -0.00010 1.82290 R4 1.82278 -0.00000 -0.00000 -0.00000 -0.00000 1.82277 A1 1.80356 0.00001 0.00000 0.00004 0.00004 1.80360 A2 2.12487 -0.00048 -0.00029 -0.00018 -0.00047 2.12441 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14161 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.740866D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.848 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2826 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3365 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.7461 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02212183 RMS(Int)= 0.01097004 Iteration 2 RMS(Cart)= 0.00011677 RMS(Int)= 0.01096940 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.01096940 Iteration 1 RMS(Cart)= 0.00509740 RMS(Int)= 0.00253354 Iteration 2 RMS(Cart)= 0.00117707 RMS(Int)= 0.00274958 Iteration 3 RMS(Cart)= 0.00027210 RMS(Int)= 0.00285454 Iteration 4 RMS(Cart)= 0.00006292 RMS(Int)= 0.00288128 Iteration 5 RMS(Cart)= 0.00001455 RMS(Int)= 0.00288758 Iteration 6 RMS(Cart)= 0.00000336 RMS(Int)= 0.00288905 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00288939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.094902 0.000061 -2.681051 2 8 0 -0.263455 -0.000022 3.196533 3 1 0 0.486130 -0.000064 2.579442 4 1 0 -1.031789 0.000026 2.613373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.880000 0.000000 3 H 5.292483 0.970916 0.000000 4 H 5.376679 0.964579 1.518298 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.7308309 1.6143465 1.6083875 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3630248889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.3624319287 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009137 0.000001 -0.012038 Rot= 1.000000 0.000000 0.000131 -0.000000 Ang= 0.02 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355713055 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000042238 -0.000000030 0.001368711 2 8 0.004633928 -0.000000331 -0.004968771 3 1 -0.004724206 0.000000319 0.003703300 4 1 0.000132517 0.000000043 -0.000103239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004968771 RMS 0.002647293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005605324 RMS 0.002280981 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 116 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15399 R2 0.01937 0.05010 R3 0.41696 0.09333 2.03872 R4 0.00548 -0.00579 0.00137 0.55428 A1 0.05465 -0.00709 0.12631 0.01676 0.10984 A2 -0.09083 0.01980 -0.42130 -0.00861 -0.04698 A3 -0.00333 -0.00146 -0.00396 0.00083 0.00052 A2 A3 A2 0.14613 A3 -0.00095 0.02530 ITU= 0 Eigenvalues --- 0.01398 0.02529 0.09986 0.55485 2.04403 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.21100380D-05 EMin= 1.39774283D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02780236 RMS(Int)= 0.00046290 Iteration 2 RMS(Cart)= 0.00043220 RMS(Int)= 0.00005742 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005742 Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001489 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.11159 -0.00197 0.00000 0.00000 0.00000 11.11159 R2 10.00134 0.00060 0.00000 0.05350 0.05359 10.05493 R3 1.83477 -0.00561 0.00000 -0.01187 -0.01181 1.82295 R4 1.82279 -0.00004 0.00000 -0.00001 -0.00001 1.82278 A1 1.80361 -0.00030 0.00000 0.00044 0.00044 1.80404 A2 2.14954 0.00081 0.00000 -0.03268 -0.03254 2.11700 A3 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.005215 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.049061 0.001800 NO RMS Displacement 0.027725 0.001200 NO Predicted change in Energy=-3.609558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.102913 0.000061 -2.682090 2 8 0 -0.271267 -0.000026 3.195499 3 1 0 0.491863 -0.000063 2.605404 4 1 0 -1.021699 0.000028 2.589484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.880000 0.000000 3 H 5.320841 0.964666 0.000000 4 H 5.351043 0.964574 1.513646 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.8039005 1.6142780 1.6083477 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3918217785 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.3912288571 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011974 -0.000002 -0.001632 Rot= 1.000000 -0.000000 -0.000122 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355749446 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000041577 -0.000000022 0.001365499 2 8 0.000015029 0.000000008 -0.001367901 3 1 0.000028395 0.000000007 -0.000000353 4 1 -0.000001848 0.000000007 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367901 RMS 0.000558160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057628 RMS 0.000455355 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 116 out of 251 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= -3.64D-05 DEPred=-3.61D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 3.3498D-01 1.9140D-01 Trust test= 1.01D+00 RLast= 6.38D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15430 R2 0.01957 0.04938 R3 0.41953 0.09373 2.05830 R4 0.00546 -0.00575 0.00133 0.55428 A1 0.05479 -0.00707 0.12741 0.01676 0.10990 A2 -0.09113 0.01940 -0.42412 -0.00859 -0.04714 A3 -0.00334 -0.00145 -0.00400 0.00083 0.00052 A2 A3 A2 0.14637 A3 -0.00094 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01392 0.02529 0.09992 0.55485 2.07727 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39183110D-02 Quartic linear search produced a step of 0.00831. Iteration 1 RMS(Cart)= 0.00031551 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.11159 -0.00106 0.00000 0.00000 0.00000 11.11159 R2 10.05493 -0.00031 0.00045 0.00018 0.00063 10.05556 R3 1.82295 -0.00017 -0.00010 -0.00000 -0.00010 1.82286 R4 1.82278 -0.00000 -0.00000 -0.00000 -0.00000 1.82278 A1 1.80404 0.00001 0.00000 0.00004 0.00004 1.80408 A2 2.11700 -0.00046 -0.00027 -0.00013 -0.00040 2.11660 A3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.073120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.88 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3208 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.364 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.2952 -DE/DX = -0.0005 ! ! A3 L(1,3,2,4,-2) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02215373 RMS(Int)= 0.01094746 Iteration 2 RMS(Cart)= 0.00011708 RMS(Int)= 0.01094681 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.01094681 Iteration 1 RMS(Cart)= 0.00508407 RMS(Int)= 0.00251790 Iteration 2 RMS(Cart)= 0.00116917 RMS(Int)= 0.00273201 Iteration 3 RMS(Cart)= 0.00026916 RMS(Int)= 0.00283558 Iteration 4 RMS(Cart)= 0.00006198 RMS(Int)= 0.00286185 Iteration 5 RMS(Cart)= 0.00001427 RMS(Int)= 0.00286802 Iteration 6 RMS(Cart)= 0.00000329 RMS(Int)= 0.00286945 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00286978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.096137 0.000061 -2.705112 2 8 0 -0.266089 -0.000025 3.204445 3 1 0 0.488274 -0.000063 2.593382 4 1 0 -1.030063 0.000027 2.615581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.912000 0.000000 3 H 5.330626 0.970804 0.000000 4 H 5.402036 0.964581 1.518499 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4453043 1.5967570 1.5909231 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3178048056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.3172125256 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009160 0.000001 -0.012000 Rot= 1.000000 0.000000 0.000125 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355632435 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000040840 -0.000000024 0.001341105 2 8 0.004619094 -0.000000257 -0.004864741 3 1 -0.004711968 0.000000265 0.003625778 4 1 0.000133714 0.000000016 -0.000102143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004864741 RMS 0.002616919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005561048 RMS 0.002259156 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 117 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15430 R2 0.01957 0.04938 R3 0.41953 0.09373 2.05830 R4 0.00546 -0.00575 0.00133 0.55428 A1 0.05479 -0.00707 0.12741 0.01676 0.10990 A2 -0.09113 0.01940 -0.42412 -0.00859 -0.04714 A3 -0.00334 -0.00145 -0.00400 0.00083 0.00052 A2 A3 A2 0.14637 A3 -0.00094 0.02530 ITU= 0 Eigenvalues --- 0.01383 0.02529 0.09988 0.55485 2.06690 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.01433543D-05 EMin= 1.38333716D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02752206 RMS(Int)= 0.00045398 Iteration 2 RMS(Cart)= 0.00042396 RMS(Int)= 0.00005496 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005496 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001419 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.17206 -0.00193 0.00000 0.00000 0.00000 11.17206 R2 10.07342 0.00058 0.00000 0.05309 0.05318 10.12660 R3 1.83455 -0.00556 0.00000 -0.01170 -0.01164 1.82291 R4 1.82279 -0.00004 0.00000 -0.00001 -0.00001 1.82278 A1 1.80409 -0.00030 0.00000 0.00043 0.00043 1.80452 A2 2.14177 0.00080 0.00000 -0.03230 -0.03218 2.10960 A3 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.005185 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.048652 0.001800 NO RMS Displacement 0.027448 0.001200 NO Predicted change in Energy=-3.511367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.104024 0.000061 -2.706194 2 8 0 -0.273836 -0.000029 3.203367 3 1 0 0.493756 -0.000062 2.619128 4 1 0 -1.019912 0.000029 2.591996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.912000 0.000000 3 H 5.358768 0.964642 0.000000 4 H 5.376771 0.964574 1.513911 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.6073982 1.5966818 1.5908772 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3462009004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.3456086554 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011819 -0.000002 -0.001693 Rot= 1.000000 -0.000000 -0.000116 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355667820 A.U. after 10 cycles NFock= 10 Conv=0.81D-09 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000040037 -0.000000016 0.001338077 2 8 0.000035086 0.000000059 -0.001348812 3 1 0.000006081 -0.000000021 0.000008605 4 1 -0.000001129 -0.000000021 0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348812 RMS 0.000548687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037975 RMS 0.000446514 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 117 out of 251 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= -3.54D-05 DEPred=-3.51D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 3.3498D-01 1.8972D-01 Trust test= 1.01D+00 RLast= 6.32D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15447 R2 0.01979 0.04877 R3 0.42132 0.09427 2.07357 R4 0.00544 -0.00571 0.00125 0.55428 A1 0.05489 -0.00704 0.12826 0.01676 0.10995 A2 -0.09127 0.01899 -0.42601 -0.00856 -0.04724 A3 -0.00334 -0.00145 -0.00403 0.00082 0.00052 A2 A3 A2 0.14643 A3 -0.00093 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01381 0.02529 0.09994 0.55485 2.09544 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38051118D-02 Quartic linear search produced a step of 0.00778. Iteration 1 RMS(Cart)= 0.00026012 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.17206 -0.00104 0.00000 0.00000 0.00000 11.17206 R2 10.12660 -0.00030 0.00041 0.00011 0.00053 10.12713 R3 1.82291 -0.00019 -0.00009 -0.00000 -0.00009 1.82282 R4 1.82278 -0.00000 -0.00000 -0.00000 -0.00000 1.82278 A1 1.80452 0.00000 0.00000 0.00004 0.00004 1.80456 A2 2.10960 -0.00044 -0.00025 -0.00008 -0.00033 2.10927 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000470 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.921662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.912 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3588 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3912 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.8711 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02218323 RMS(Int)= 0.01092625 Iteration 2 RMS(Cart)= 0.00011739 RMS(Int)= 0.01092560 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.01092560 Iteration 1 RMS(Cart)= 0.00507143 RMS(Int)= 0.00250327 Iteration 2 RMS(Cart)= 0.00116176 RMS(Int)= 0.00271558 Iteration 3 RMS(Cart)= 0.00026642 RMS(Int)= 0.00281787 Iteration 4 RMS(Cart)= 0.00006111 RMS(Int)= 0.00284370 Iteration 5 RMS(Cart)= 0.00001402 RMS(Int)= 0.00284974 Iteration 6 RMS(Cart)= 0.00000322 RMS(Int)= 0.00285113 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00285145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097265 0.000061 -2.729189 2 8 0 -0.268591 -0.000027 3.212341 3 1 0 0.490250 -0.000062 2.607019 4 1 0 -1.028411 0.000028 2.618126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.944000 0.000000 3 H 5.368453 0.970698 0.000000 4 H 5.427781 0.964582 1.518702 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1904643 1.5794504 1.5737388 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2730569542 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.2724653262 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009183 0.000001 -0.011962 Rot= 1.000000 0.000000 0.000119 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355553304 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000039478 -0.000000019 0.001314039 2 8 0.004605109 -0.000000185 -0.004766187 3 1 -0.004700402 0.000000214 0.003553380 4 1 0.000134771 -0.000000011 -0.000101233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766187 RMS 0.002588444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519686 RMS 0.002238734 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 118 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15447 R2 0.01979 0.04877 R3 0.42132 0.09427 2.07357 R4 0.00544 -0.00571 0.00125 0.55428 A1 0.05489 -0.00704 0.12826 0.01676 0.10995 A2 -0.09127 0.01899 -0.42601 -0.00856 -0.04724 A3 -0.00334 -0.00145 -0.00403 0.00082 0.00052 A2 A3 A2 0.14643 A3 -0.00093 0.02530 ITU= 0 Eigenvalues --- 0.01372 0.02529 0.09990 0.55485 2.08515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.83211894D-05 EMin= 1.37233580D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02722485 RMS(Int)= 0.00044453 Iteration 2 RMS(Cart)= 0.00041527 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005249 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001350 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.23253 -0.00189 0.00000 0.00000 0.00000 11.23253 R2 10.14491 0.00057 0.00000 0.05265 0.05273 10.19764 R3 1.83435 -0.00552 0.00000 -0.01154 -0.01149 1.82287 R4 1.82280 -0.00004 0.00000 -0.00002 -0.00002 1.82278 A1 1.80456 -0.00030 0.00000 0.00043 0.00043 1.80499 A2 2.13447 0.00079 0.00000 -0.03191 -0.03179 2.10268 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005156 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.048209 0.001800 NO RMS Displacement 0.027154 0.001200 NO Predicted change in Energy=-3.420385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.105024 0.000061 -2.730310 2 8 0 -0.276265 -0.000031 3.211223 3 1 0 0.495489 -0.000060 2.632530 4 1 0 -1.018216 0.000030 2.594854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.944000 0.000000 3 H 5.396357 0.964619 0.000000 4 H 5.402897 0.964573 1.514174 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.4349642 1.5793692 1.5736874 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3010767567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.3004851603 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011656 -0.000002 -0.001749 Rot= 1.000000 -0.000000 -0.000110 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355587758 A.U. after 10 cycles NFock= 10 Conv=0.87D-09 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000038521 -0.000000011 0.001311224 2 8 0.000054533 0.000000107 -0.001329721 3 1 -0.000015570 -0.000000048 0.000016990 4 1 -0.000000443 -0.000000049 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329721 RMS 0.000539479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018561 RMS 0.000437984 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 118 out of 251 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= -3.45D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 3.3498D-01 1.8791D-01 Trust test= 1.01D+00 RLast= 6.26D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15451 R2 0.02003 0.04826 R3 0.42233 0.09491 2.08452 R4 0.00542 -0.00567 0.00115 0.55428 A1 0.05495 -0.00700 0.12886 0.01675 0.10998 A2 -0.09124 0.01859 -0.42700 -0.00852 -0.04729 A3 -0.00335 -0.00144 -0.00406 0.00082 0.00052 A2 A3 A2 0.14630 A3 -0.00093 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.02529 0.09995 0.55485 2.10897 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37247353D-02 Quartic linear search produced a step of 0.00727. Iteration 1 RMS(Cart)= 0.00020762 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.23253 -0.00102 0.00000 0.00000 0.00000 11.23253 R2 10.19764 -0.00029 0.00038 0.00005 0.00043 10.19807 R3 1.82287 -0.00021 -0.00008 -0.00000 -0.00008 1.82278 R4 1.82278 -0.00000 -0.00000 -0.00000 -0.00000 1.82278 A1 1.80499 0.00000 0.00000 0.00004 0.00004 1.80503 A2 2.10268 -0.00042 -0.00023 -0.00003 -0.00026 2.10242 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.275331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.944 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3964 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4182 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.4749 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02221045 RMS(Int)= 0.01090644 Iteration 2 RMS(Cart)= 0.00011769 RMS(Int)= 0.01090578 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.01090578 Iteration 1 RMS(Cart)= 0.00505953 RMS(Int)= 0.00248965 Iteration 2 RMS(Cart)= 0.00115484 RMS(Int)= 0.00270029 Iteration 3 RMS(Cart)= 0.00026387 RMS(Int)= 0.00280138 Iteration 4 RMS(Cart)= 0.00006030 RMS(Int)= 0.00282681 Iteration 5 RMS(Cart)= 0.00001378 RMS(Int)= 0.00283274 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00283410 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00283441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.098283 0.000062 -2.753279 2 8 0 -0.270956 -0.000030 3.220225 3 1 0 0.492064 -0.000061 2.620337 4 1 0 -1.026841 0.000029 2.621014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.976000 0.000000 3 H 5.405946 0.970600 0.000000 4 H 5.453921 0.964581 1.518905 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.9631528 1.5624211 1.5568288 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2287740222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.2281830193 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009203 0.000001 -0.011926 Rot= 1.000000 0.000000 0.000113 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355475639 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000038136 -0.000000014 0.001287631 2 8 0.004592065 -0.000000116 -0.004673200 3 1 -0.004689608 0.000000165 0.003486070 4 1 0.000135679 -0.000000036 -0.000100501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689608 RMS 0.002561883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005481277 RMS 0.002219729 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 119 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15451 R2 0.02003 0.04826 R3 0.42233 0.09491 2.08452 R4 0.00542 -0.00567 0.00115 0.55428 A1 0.05495 -0.00700 0.12886 0.01675 0.10998 A2 -0.09124 0.01859 -0.42700 -0.00852 -0.04729 A3 -0.00335 -0.00144 -0.00406 0.00082 0.00052 A2 A3 A2 0.14630 A3 -0.00093 0.02530 ITU= 0 Eigenvalues --- 0.01365 0.02529 0.09991 0.55485 2.09877 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.66372678D-05 EMin= 1.36458192D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02691275 RMS(Int)= 0.00043464 Iteration 2 RMS(Cart)= 0.00040619 RMS(Int)= 0.00005006 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005006 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001283 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.29300 -0.00185 0.00000 0.00000 0.00000 11.29300 R2 10.21576 0.00056 0.00000 0.05216 0.05224 10.26800 R3 1.83417 -0.00548 0.00000 -0.01139 -0.01134 1.82283 R4 1.82279 -0.00004 0.00000 -0.00002 -0.00002 1.82278 A1 1.80503 -0.00030 0.00000 0.00042 0.00042 1.80545 A2 2.12765 0.00079 0.00000 -0.03150 -0.03138 2.09626 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.047734 0.001800 NO RMS Displacement 0.026845 0.001200 NO Predicted change in Energy=-3.336296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.105911 0.000062 -2.754436 2 8 0 -0.278549 -0.000034 3.219070 3 1 0 0.497066 -0.000059 2.645596 4 1 0 -1.016622 0.000031 2.598066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 5.976000 0.000000 3 H 5.433592 0.964599 0.000000 4 H 5.429426 0.964571 1.514433 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.2832929 1.5623348 1.5567728 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2564417647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.2558507904 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011486 -0.000002 -0.001799 Rot= 1.000000 -0.000000 -0.000105 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355509233 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000037014 -0.000000006 0.001285111 2 8 0.000073391 0.000000153 -0.001310785 3 1 -0.000036608 -0.000000073 0.000024758 4 1 0.000000231 -0.000000075 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310785 RMS 0.000530595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999473 RMS 0.000429794 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 119 out of 251 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= -3.36D-05 DEPred=-3.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 3.3498D-01 1.8598D-01 Trust test= 1.01D+00 RLast= 6.20D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15441 R2 0.02029 0.04785 R3 0.42257 0.09566 2.09110 R4 0.00539 -0.00563 0.00102 0.55427 A1 0.05495 -0.00695 0.12919 0.01674 0.11000 A2 -0.09107 0.01819 -0.42708 -0.00848 -0.04729 A3 -0.00335 -0.00144 -0.00408 0.00082 0.00052 A2 A3 A2 0.14599 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.02529 0.09997 0.55485 2.11781 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36772863D-02 Quartic linear search produced a step of 0.00669. Iteration 1 RMS(Cart)= 0.00015491 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.29300 -0.00100 0.00000 0.00000 0.00000 11.29300 R2 10.26800 -0.00028 0.00035 -0.00002 0.00033 10.26833 R3 1.82283 -0.00022 -0.00008 -0.00000 -0.00008 1.82275 R4 1.82278 -0.00000 -0.00000 -0.00000 -0.00000 1.82277 A1 1.80545 0.00000 0.00000 0.00003 0.00004 1.80549 A2 2.09626 -0.00041 -0.00021 0.00001 -0.00020 2.09607 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.041507D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.976 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4336 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4447 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.1071 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02223552 RMS(Int)= 0.01088803 Iteration 2 RMS(Cart)= 0.00011800 RMS(Int)= 0.01088736 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.01088736 Iteration 1 RMS(Cart)= 0.00504840 RMS(Int)= 0.00247704 Iteration 2 RMS(Cart)= 0.00114842 RMS(Int)= 0.00268613 Iteration 3 RMS(Cart)= 0.00026151 RMS(Int)= 0.00278613 Iteration 4 RMS(Cart)= 0.00005956 RMS(Int)= 0.00281118 Iteration 5 RMS(Cart)= 0.00001357 RMS(Int)= 0.00281701 Iteration 6 RMS(Cart)= 0.00000309 RMS(Int)= 0.00281834 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00281864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.099186 0.000062 -2.777380 2 8 0 -0.273179 -0.000032 3.228100 3 1 0 0.493716 -0.000060 2.633321 4 1 0 -1.025366 0.000031 2.624257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.008000 0.000000 3 H 5.443090 0.970510 0.000000 4 H 5.480464 0.964578 1.519109 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7599299 1.5456636 1.5401879 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.1849460641 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.1843556607 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009222 0.000001 -0.011891 Rot= 1.000000 0.000000 0.000107 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355399404 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000036807 -0.000000009 0.001262020 2 8 0.004580529 -0.000000049 -0.004586137 3 1 -0.004680192 0.000000118 0.003424145 4 1 0.000136470 -0.000000060 -0.000100028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680192 RMS 0.002537478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005446400 RMS 0.002202369 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 120 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15441 R2 0.02029 0.04785 R3 0.42257 0.09566 2.09110 R4 0.00539 -0.00563 0.00102 0.55427 A1 0.05495 -0.00695 0.12919 0.01674 0.11000 A2 -0.09107 0.01819 -0.42708 -0.00848 -0.04729 A3 -0.00335 -0.00144 -0.00408 0.00082 0.00052 A2 A3 A2 0.14599 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01360 0.02529 0.09993 0.55485 2.10771 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.50975186D-05 EMin= 1.36008628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02658900 RMS(Int)= 0.00042445 Iteration 2 RMS(Cart)= 0.00039683 RMS(Int)= 0.00004766 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004766 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001217 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.35347 -0.00181 0.00000 0.00000 0.00000 11.35347 R2 10.28595 0.00055 0.00000 0.05165 0.05172 10.33767 R3 1.83400 -0.00545 0.00000 -0.01125 -0.01120 1.82279 R4 1.82279 -0.00004 0.00000 -0.00002 -0.00002 1.82277 A1 1.80549 -0.00030 0.00000 0.00041 0.00041 1.80591 A2 2.12132 0.00078 0.00000 -0.03107 -0.03096 2.09035 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.047233 0.001800 NO RMS Displacement 0.026525 0.001200 NO Predicted change in Energy=-3.259401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.106681 0.000062 -2.778567 2 8 0 -0.280686 -0.000036 3.226912 3 1 0 0.498489 -0.000058 2.658316 4 1 0 -1.015138 0.000033 2.601636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.008000 0.000000 3 H 5.470460 0.964580 0.000000 4 H 5.456362 0.964567 1.514688 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.1493039 1.5455730 1.5401278 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2122871884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.2116968110 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011311 -0.000002 -0.001843 Rot= 1.000000 -0.000000 -0.000100 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355432197 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000035524 -0.000000001 0.001260035 2 8 0.000091973 0.000000198 -0.001292341 3 1 -0.000057357 -0.000000097 0.000031857 4 1 0.000000909 -0.000000100 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292341 RMS 0.000522164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980807 RMS 0.000421983 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 120 out of 251 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= -3.28D-05 DEPred=-3.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 3.3498D-01 1.8395D-01 Trust test= 1.01D+00 RLast= 6.13D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15418 R2 0.02056 0.04753 R3 0.42203 0.09650 2.09316 R4 0.00536 -0.00560 0.00085 0.55427 A1 0.05492 -0.00689 0.12927 0.01673 0.11000 A2 -0.09073 0.01779 -0.42621 -0.00843 -0.04723 A3 -0.00336 -0.00144 -0.00410 0.00082 0.00052 A2 A3 A2 0.14550 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.02529 0.09998 0.55485 2.12179 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36672653D-02 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00009375 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.35347 -0.00098 0.00000 0.00000 0.00000 11.35347 R2 10.33767 -0.00028 0.00030 -0.00008 0.00022 10.33789 R3 1.82279 -0.00024 -0.00007 -0.00000 -0.00007 1.82273 R4 1.82277 -0.00000 -0.00000 -0.00000 -0.00000 1.82277 A1 1.80591 -0.00000 0.00000 0.00003 0.00004 1.80594 A2 2.09035 -0.00039 -0.00018 0.00006 -0.00012 2.09023 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.161392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.008 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4705 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4708 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.7684 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02225854 RMS(Int)= 0.01087105 Iteration 2 RMS(Cart)= 0.00011830 RMS(Int)= 0.01087036 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.01087036 Iteration 1 RMS(Cart)= 0.00503810 RMS(Int)= 0.00246545 Iteration 2 RMS(Cart)= 0.00114251 RMS(Int)= 0.00267311 Iteration 3 RMS(Cart)= 0.00025935 RMS(Int)= 0.00277210 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00279682 Iteration 5 RMS(Cart)= 0.00001337 RMS(Int)= 0.00280255 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00280385 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00280415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.099972 0.000062 -2.801489 2 8 0 -0.275255 -0.000035 3.235967 3 1 0 0.495209 -0.000059 2.645953 4 1 0 -1.023998 0.000032 2.627866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.040000 0.000000 3 H 5.479859 0.970428 0.000000 4 H 5.507424 0.964575 1.519315 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5768932 1.5291724 1.5238105 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.1415582463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.1409684180 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009243 0.000001 -0.011858 Rot= 1.000000 0.000000 0.000102 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355324526 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000035501 -0.000000004 0.001237590 2 8 0.004571944 0.000000017 -0.004505798 3 1 -0.004673756 0.000000072 0.003368129 4 1 0.000137313 -0.000000085 -0.000099921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004673756 RMS 0.002515865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416611 RMS 0.002187270 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 121 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15418 R2 0.02056 0.04753 R3 0.42203 0.09650 2.09316 R4 0.00536 -0.00560 0.00085 0.55427 A1 0.05492 -0.00689 0.12927 0.01673 0.11000 A2 -0.09073 0.01779 -0.42621 -0.00843 -0.04723 A3 -0.00336 -0.00144 -0.00410 0.00082 0.00052 A2 A3 A2 0.14550 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01359 0.02529 0.09994 0.55485 2.11180 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.36782413D-05 EMin= 1.35929722D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02624295 RMS(Int)= 0.00041361 Iteration 2 RMS(Cart)= 0.00038691 RMS(Int)= 0.00004526 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004526 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41395 -0.00178 0.00000 0.00000 0.00000 11.41395 R2 10.35543 0.00054 0.00000 0.05108 0.05115 10.40658 R3 1.83384 -0.00542 0.00000 -0.01112 -0.01107 1.82277 R4 1.82278 -0.00004 0.00000 -0.00002 -0.00002 1.82276 A1 1.80595 -0.00030 0.00000 0.00040 0.00040 1.80635 A2 2.11550 0.00078 0.00000 -0.03062 -0.03052 2.08498 A3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.046687 0.001800 NO RMS Displacement 0.026182 0.001200 NO Predicted change in Energy=-3.188516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.107329 0.000062 -2.802702 2 8 0 -0.282665 -0.000039 3.234753 3 1 0 0.499760 -0.000057 2.670658 4 1 0 -1.013782 0.000034 2.605588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.040000 0.000000 3 H 5.506925 0.964568 0.000000 4 H 5.483727 0.964562 1.514940 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.0283931 1.5290784 1.5237471 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.1685907719 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.1680009673 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.011126 -0.000002 -0.001880 Rot= 1.000000 -0.000000 -0.000095 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355356599 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000034071 0.000000004 0.001235874 2 8 0.000113180 0.000000243 -0.001276321 3 1 -0.000080564 -0.000000121 0.000040549 4 1 0.000001455 -0.000000126 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276321 RMS 0.000514659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963108 RMS 0.000414880 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 121 out of 251 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= -3.21D-05 DEPred=-3.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 3.3498D-01 1.8175D-01 Trust test= 1.01D+00 RLast= 6.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15382 R2 0.02085 0.04730 R3 0.42065 0.09744 2.09035 R4 0.00532 -0.00556 0.00066 0.55427 A1 0.05483 -0.00684 0.12909 0.01672 0.10999 A2 -0.09023 0.01739 -0.42438 -0.00838 -0.04712 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14481 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.02529 0.09999 0.55485 2.12057 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36890241D-02 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41395 -0.00096 0.00000 0.00000 0.00000 11.41395 R2 10.40658 -0.00027 0.00028 -0.00015 0.00013 10.40671 R3 1.82277 -0.00025 -0.00006 -0.00000 -0.00006 1.82271 R4 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 A1 1.80635 -0.00000 0.00000 0.00004 0.00004 1.80639 A2 2.08498 -0.00037 -0.00017 0.00010 -0.00006 2.08492 A3 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.916815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.04 -DE/DX = -0.001 ! ! R2 R(1,3) 5.5069 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4963 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.4608 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02227963 RMS(Int)= 0.01085548 Iteration 2 RMS(Cart)= 0.00011859 RMS(Int)= 0.01085479 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.01085479 Iteration 1 RMS(Cart)= 0.00502866 RMS(Int)= 0.00245485 Iteration 2 RMS(Cart)= 0.00113711 RMS(Int)= 0.00266122 Iteration 3 RMS(Cart)= 0.00025738 RMS(Int)= 0.00275929 Iteration 4 RMS(Cart)= 0.00005827 RMS(Int)= 0.00278371 Iteration 5 RMS(Cart)= 0.00001319 RMS(Int)= 0.00278935 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00279063 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00279092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.100638 0.000062 -2.825602 2 8 0 -0.277180 -0.000038 3.243831 3 1 0 0.496547 -0.000058 2.658223 4 1 0 -1.022745 0.000033 2.631846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.072000 0.000000 3 H 5.516246 0.970355 0.000000 4 H 5.534801 0.964569 1.519521 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.4114842 1.5129424 1.5076915 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.0986099126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.0980206363 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009257 0.000001 -0.011829 Rot= 1.000000 0.000000 0.000097 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355250964 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000034227 0.000000001 0.001214179 2 8 0.004565277 0.000000086 -0.004431498 3 1 -0.004669253 0.000000024 0.003317450 4 1 0.000138203 -0.000000110 -0.000100132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669253 RMS 0.002496529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005390738 RMS 0.002173967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 122 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15382 R2 0.02085 0.04730 R3 0.42065 0.09744 2.09035 R4 0.00532 -0.00556 0.00066 0.55427 A1 0.05483 -0.00684 0.12909 0.01672 0.10999 A2 -0.09023 0.01739 -0.42438 -0.00838 -0.04712 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14481 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01362 0.02529 0.09995 0.55484 2.11068 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.24120119D-05 EMin= 1.36166045D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02589097 RMS(Int)= 0.00040269 Iteration 2 RMS(Cart)= 0.00037692 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004292 Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001090 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.47442 -0.00175 0.00000 0.00000 0.00000 11.47442 R2 10.42419 0.00053 0.00000 0.05048 0.05055 10.47475 R3 1.83371 -0.00539 0.00000 -0.01100 -0.01096 1.82275 R4 1.82277 -0.00004 0.00000 -0.00003 -0.00003 1.82275 A1 1.80640 -0.00030 0.00000 0.00039 0.00039 1.80679 A2 2.11021 0.00078 0.00000 -0.03017 -0.03006 2.08014 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.046126 0.001800 NO RMS Displacement 0.025833 0.001200 NO Predicted change in Energy=-3.125273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.107857 0.000062 -2.826838 2 8 0 -0.284489 -0.000041 3.242593 3 1 0 0.500885 -0.000056 2.682632 4 1 0 -1.012556 0.000035 2.609911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.072000 0.000000 3 H 5.542997 0.964556 0.000000 4 H 5.511507 0.964556 1.515187 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.9189623 1.5128456 1.5076254 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.1253663238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.1247770691 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010938 -0.000003 -0.001911 Rot= 1.000000 -0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355282395 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000032670 0.000000009 0.001212681 2 8 0.000133041 0.000000291 -0.001260140 3 1 -0.000102521 -0.000000146 0.000048160 4 1 0.000002151 -0.000000153 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260140 RMS 0.000507457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945887 RMS 0.000408184 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 122 out of 251 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= -3.14D-05 DEPred=-3.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 3.3498D-01 1.7949D-01 Trust test= 1.01D+00 RLast= 5.98D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15332 R2 0.02117 0.04717 R3 0.41846 0.09846 2.08278 R4 0.00528 -0.00553 0.00045 0.55426 A1 0.05470 -0.00677 0.12862 0.01671 0.10996 A2 -0.08957 0.01699 -0.42160 -0.00832 -0.04695 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14395 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01374 0.02529 0.10000 0.55485 2.11426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37432993D-02 Quartic linear search produced a step of 0.00519. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.47442 -0.00095 0.00000 0.00000 0.00000 11.47442 R2 10.47475 -0.00027 0.00026 -0.00022 0.00005 10.47479 R3 1.82275 -0.00027 -0.00006 -0.00000 -0.00006 1.82269 R4 1.82275 -0.00000 -0.00000 -0.00000 -0.00000 1.82274 A1 1.80679 -0.00000 0.00000 0.00004 0.00004 1.80683 A2 2.08014 -0.00036 -0.00016 0.00015 -0.00001 2.08013 A3 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.002889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.072 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.543 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5214 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.1833 -DE/DX = -0.0004 ! ! A3 L(1,3,2,4,-2) 179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02229889 RMS(Int)= 0.01084133 Iteration 2 RMS(Cart)= 0.00011888 RMS(Int)= 0.01084063 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01084063 Iteration 1 RMS(Cart)= 0.00502009 RMS(Int)= 0.00244524 Iteration 2 RMS(Cart)= 0.00113222 RMS(Int)= 0.00265044 Iteration 3 RMS(Cart)= 0.00025561 RMS(Int)= 0.00274769 Iteration 4 RMS(Cart)= 0.00005772 RMS(Int)= 0.00277183 Iteration 5 RMS(Cart)= 0.00001303 RMS(Int)= 0.00277739 Iteration 6 RMS(Cart)= 0.00000294 RMS(Int)= 0.00277865 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00277894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101184 0.000062 -2.849718 2 8 0 -0.278953 -0.000040 3.251693 3 1 0 0.497734 -0.000056 2.670126 4 1 0 -1.021613 0.000034 2.636195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.104000 0.000000 3 H 5.552241 0.970289 0.000000 4 H 5.562592 0.964563 1.519725 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2622809 1.4969684 1.4918259 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.0560987171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.0555099705 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009270 0.000001 -0.011800 Rot= 1.000000 0.000000 0.000092 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355178680 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000032995 0.000000006 0.001191726 2 8 0.004560066 0.000000154 -0.004363195 3 1 -0.004665923 -0.000000024 0.003271890 4 1 0.000138852 -0.000000135 -0.000100421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665923 RMS 0.002479221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005368079 RMS 0.002162162 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 123 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15332 R2 0.02117 0.04717 R3 0.41846 0.09846 2.08278 R4 0.00528 -0.00553 0.00045 0.55426 A1 0.05470 -0.00677 0.12862 0.01671 0.10996 A2 -0.08957 0.01699 -0.42160 -0.00832 -0.04695 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14395 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01367 0.02529 0.09996 0.55484 2.10450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.12738337D-05 EMin= 1.36724372D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02552768 RMS(Int)= 0.00039151 Iteration 2 RMS(Cart)= 0.00036671 RMS(Int)= 0.00004064 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004064 Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.53489 -0.00172 0.00000 0.00000 -0.00000 11.53489 R2 10.49221 0.00052 0.00000 0.04987 0.04993 10.54215 R3 1.83358 -0.00537 0.00000 -0.01089 -0.01085 1.82273 R4 1.82276 -0.00004 0.00000 -0.00003 -0.00003 1.82273 A1 1.80683 -0.00030 0.00000 0.00038 0.00038 1.80722 A2 2.10544 0.00077 0.00000 -0.02970 -0.02960 2.07583 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.045541 0.001800 NO RMS Displacement 0.025473 0.001200 NO Predicted change in Energy=-3.068472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108264 0.000062 -2.850972 2 8 0 -0.286154 -0.000044 3.250435 3 1 0 0.501869 -0.000054 2.694226 4 1 0 -1.011466 0.000037 2.614609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.104000 0.000000 3 H 5.578663 0.964546 0.000000 4 H 5.539706 0.964548 1.515428 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.8182763 1.4968696 1.4917577 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.0826059487 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.0820172221 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010745 -0.000003 -0.001937 Rot= 1.000000 -0.000000 -0.000086 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355209535 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000031328 0.000000014 0.001190499 2 8 0.000151930 0.000000338 -0.001244100 3 1 -0.000123538 -0.000000172 0.000055038 4 1 0.000002937 -0.000000180 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244100 RMS 0.000500620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929302 RMS 0.000401949 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 123 out of 251 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= -3.09D-05 DEPred=-3.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 3.3498D-01 1.7716D-01 Trust test= 1.01D+00 RLast= 5.91D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15268 R2 0.02150 0.04713 R3 0.41548 0.09952 2.07054 R4 0.00523 -0.00550 0.00021 0.55426 A1 0.05452 -0.00670 0.12783 0.01670 0.10991 A2 -0.08876 0.01661 -0.41794 -0.00826 -0.04672 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14293 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01383 0.02529 0.10001 0.55484 2.10298 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38289873D-02 Quartic linear search produced a step of 0.00490. Iteration 1 RMS(Cart)= 0.00004634 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.53489 -0.00093 -0.00000 0.00000 0.00000 11.53489 R2 10.54215 -0.00026 0.00024 -0.00028 -0.00003 10.54211 R3 1.82273 -0.00029 -0.00005 -0.00000 -0.00006 1.82267 R4 1.82273 -0.00000 -0.00000 -0.00000 -0.00000 1.82273 A1 1.80722 -0.00001 0.00000 0.00003 0.00003 1.80725 A2 2.07583 -0.00034 -0.00015 0.00019 0.00004 2.07588 A3 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-3.993930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.104 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5787 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5459 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.9366 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02231660 RMS(Int)= 0.01082867 Iteration 2 RMS(Cart)= 0.00011916 RMS(Int)= 0.01082796 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01082796 Iteration 1 RMS(Cart)= 0.00501233 RMS(Int)= 0.00243657 Iteration 2 RMS(Cart)= 0.00112781 RMS(Int)= 0.00264070 Iteration 3 RMS(Cart)= 0.00025401 RMS(Int)= 0.00273722 Iteration 4 RMS(Cart)= 0.00005722 RMS(Int)= 0.00276112 Iteration 5 RMS(Cart)= 0.00001289 RMS(Int)= 0.00276661 Iteration 6 RMS(Cart)= 0.00000290 RMS(Int)= 0.00276785 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00276813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101611 0.000062 -2.873833 2 8 0 -0.280572 -0.000043 3.259556 3 1 0 0.498773 -0.000055 2.681657 4 1 0 -1.020606 0.000036 2.640917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.136000 0.000000 3 H 5.587838 0.970230 0.000000 4 H 5.590797 0.964555 1.519925 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1271199 1.4812453 1.4762085 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.0140203758 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.0134321378 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009278 0.000001 -0.011774 Rot= 1.000000 0.000000 0.000087 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355107632 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000031808 0.000000010 0.001170209 2 8 0.004555985 0.000000221 -0.004300754 3 1 -0.004663411 -0.000000071 0.003231200 4 1 0.000139234 -0.000000160 -0.000100655 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663411 RMS 0.002463762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005348221 RMS 0.002151681 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 124 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15268 R2 0.02150 0.04713 R3 0.41548 0.09952 2.07054 R4 0.00523 -0.00550 0.00021 0.55426 A1 0.05452 -0.00670 0.12783 0.01670 0.10991 A2 -0.08876 0.01661 -0.41794 -0.00826 -0.04672 A3 -0.00336 -0.00144 -0.00411 0.00082 0.00052 A2 A3 A2 0.14293 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01376 0.02529 0.09997 0.55484 2.09335 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.02521465D-05 EMin= 1.37593715D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02515454 RMS(Int)= 0.00038016 Iteration 2 RMS(Cart)= 0.00035634 RMS(Int)= 0.00003841 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003841 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.59536 -0.00169 0.00000 0.00000 -0.00000 11.59536 R2 10.55948 0.00051 0.00000 0.04922 0.04928 10.60876 R3 1.83347 -0.00535 0.00000 -0.01079 -0.01076 1.82271 R4 1.82274 -0.00004 0.00000 -0.00003 -0.00003 1.82271 A1 1.80725 -0.00030 0.00000 0.00038 0.00038 1.80763 A2 2.10120 0.00077 0.00000 -0.02922 -0.02913 2.07207 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.044936 0.001800 NO RMS Displacement 0.025103 0.001200 NO Predicted change in Energy=-3.017424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108549 0.000062 -2.875103 2 8 0 -0.287661 -0.000047 3.258282 3 1 0 0.502714 -0.000053 2.705436 4 1 0 -1.010520 0.000038 2.619681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.136000 0.000000 3 H 5.613916 0.964537 0.000000 4 H 5.568322 0.964539 1.515661 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.7248271 1.4811449 1.4761386 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.0403036244 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 17.0397154049 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010547 -0.000003 -0.001958 Rot= 1.000000 -0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355137972 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000030058 0.000000018 0.001169196 2 8 0.000169709 0.000000384 -0.001228537 3 1 -0.000143217 -0.000000196 0.000061443 4 1 0.000003566 -0.000000207 -0.000002102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228537 RMS 0.000494160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913283 RMS 0.000396108 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 124 out of 251 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= -3.03D-05 DEPred=-3.02D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 3.3498D-01 1.7475D-01 Trust test= 1.01D+00 RLast= 5.82D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15193 R2 0.02184 0.04717 R3 0.41176 0.10062 2.05390 R4 0.00518 -0.00548 -0.00005 0.55426 A1 0.05428 -0.00662 0.12675 0.01668 0.10984 A2 -0.08782 0.01625 -0.41345 -0.00820 -0.04644 A3 -0.00336 -0.00144 -0.00410 0.00082 0.00052 A2 A3 A2 0.14176 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01394 0.02529 0.10002 0.55484 2.08700 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05935712D-08 EMin= 1.39439055D-02 Quartic linear search produced a step of 0.00473. Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.59536 -0.00091 -0.00000 0.00000 0.00000 11.59536 R2 10.60876 -0.00025 0.00023 -0.00033 -0.00010 10.60866 R3 1.82271 -0.00030 -0.00005 -0.00000 -0.00005 1.82266 R4 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 A1 1.80763 -0.00001 0.00000 0.00003 0.00003 1.80766 A2 2.07207 -0.00033 -0.00014 0.00023 0.00009 2.07216 A3 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.666560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.136 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6139 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5696 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.7208 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02233253 RMS(Int)= 0.01081732 Iteration 2 RMS(Cart)= 0.00011942 RMS(Int)= 0.01081661 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01081661 Iteration 1 RMS(Cart)= 0.00500557 RMS(Int)= 0.00242891 Iteration 2 RMS(Cart)= 0.00112393 RMS(Int)= 0.00263211 Iteration 3 RMS(Cart)= 0.00025261 RMS(Int)= 0.00272796 Iteration 4 RMS(Cart)= 0.00005679 RMS(Int)= 0.00275165 Iteration 5 RMS(Cart)= 0.00001277 RMS(Int)= 0.00275708 Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00275830 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00275858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101918 0.000062 -2.897947 2 8 0 -0.282035 -0.000046 3.267423 3 1 0 0.499669 -0.000054 2.692810 4 1 0 -1.019732 0.000037 2.646011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.168000 0.000000 3 H 5.623030 0.970176 0.000000 4 H 5.619417 0.964546 1.520122 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0028040 1.4657681 1.4608344 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9723701391 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.9717823897 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009284 0.000001 -0.011750 Rot= 1.000000 0.000000 0.000083 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355037782 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000030675 0.000000015 0.001149512 2 8 0.004552685 0.000000286 -0.004243615 3 1 -0.004661567 -0.000000117 0.003195068 4 1 0.000139556 -0.000000184 -0.000100965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661567 RMS 0.002449930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005330812 RMS 0.002142387 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 125 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15193 R2 0.02184 0.04717 R3 0.41176 0.10062 2.05390 R4 0.00518 -0.00548 -0.00005 0.55426 A1 0.05428 -0.00662 0.12675 0.01668 0.10984 A2 -0.08782 0.01625 -0.41345 -0.00820 -0.04644 A3 -0.00336 -0.00144 -0.00410 0.00082 0.00052 A2 A3 A2 0.14176 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01388 0.02529 0.09998 0.55484 2.07751 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.93562836D-05 EMin= 1.38752530D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02478019 RMS(Int)= 0.00036889 Iteration 2 RMS(Cart)= 0.00034607 RMS(Int)= 0.00003626 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003626 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.65583 -0.00166 0.00000 0.00000 -0.00000 11.65583 R2 10.62599 0.00051 0.00000 0.04856 0.04862 10.67461 R3 1.83337 -0.00533 0.00000 -0.01071 -0.01067 1.82269 R4 1.82273 -0.00004 0.00000 -0.00003 -0.00003 1.82270 A1 1.80767 -0.00030 0.00000 0.00037 0.00037 1.80803 A2 2.09749 0.00077 0.00000 -0.02874 -0.02865 2.06884 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.044324 0.001800 NO RMS Displacement 0.024732 0.001200 NO Predicted change in Energy=-2.972655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108716 0.000062 -2.899228 2 8 0 -0.289010 -0.000050 3.266136 3 1 0 0.503426 -0.000052 2.716265 4 1 0 -1.009717 0.000039 2.625124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.168000 0.000000 3 H 5.648759 0.964527 0.000000 4 H 5.597345 0.964529 1.515886 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.6369080 1.4656668 1.4607634 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9984591225 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.9978713902 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010349 -0.000003 -0.001973 Rot= 1.000000 -0.000000 -0.000079 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.355067671 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000028880 0.000000023 0.001148590 2 8 0.000185269 0.000000427 -0.001212829 3 1 -0.000160398 -0.000000219 0.000066862 4 1 0.000004008 -0.000000231 -0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212829 RMS 0.000487818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897610 RMS 0.000390459 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 125 out of 251 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= -2.99D-05 DEPred=-2.97D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 3.3498D-01 1.7231D-01 Trust test= 1.01D+00 RLast= 5.74D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15106 R2 0.02219 0.04730 R3 0.40736 0.10172 2.03328 R4 0.00513 -0.00545 -0.00032 0.55426 A1 0.05401 -0.00654 0.12544 0.01666 0.10976 A2 -0.08675 0.01590 -0.40823 -0.00813 -0.04611 A3 -0.00335 -0.00144 -0.00409 0.00082 0.00052 A2 A3 A2 0.14047 A3 -0.00092 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.02529 0.10002 0.55484 2.06677 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40522460D-08 EMin= 1.40866737D-02 Quartic linear search produced a step of 0.00457. Iteration 1 RMS(Cart)= 0.00011272 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.65583 -0.00090 -0.00000 0.00000 0.00000 11.65583 R2 10.67461 -0.00025 0.00022 -0.00039 -0.00016 10.67445 R3 1.82269 -0.00032 -0.00005 -0.00000 -0.00005 1.82264 R4 1.82270 -0.00000 -0.00000 -0.00000 -0.00000 1.82269 A1 1.80803 -0.00001 0.00000 0.00003 0.00003 1.80806 A2 2.06884 -0.00032 -0.00013 0.00026 0.00013 2.06897 A3 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-7.428250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.168 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6488 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5927 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.5355 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02234695 RMS(Int)= 0.01080734 Iteration 2 RMS(Cart)= 0.00011968 RMS(Int)= 0.01080662 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01080662 Iteration 1 RMS(Cart)= 0.00499972 RMS(Int)= 0.00242218 Iteration 2 RMS(Cart)= 0.00112055 RMS(Int)= 0.00262456 Iteration 3 RMS(Cart)= 0.00025138 RMS(Int)= 0.00271985 Iteration 4 RMS(Cart)= 0.00005641 RMS(Int)= 0.00274335 Iteration 5 RMS(Cart)= 0.00001266 RMS(Int)= 0.00274872 Iteration 6 RMS(Cart)= 0.00000284 RMS(Int)= 0.00274993 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00275021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.102105 0.000063 -2.922057 2 8 0 -0.283344 -0.000048 3.275293 3 1 0 0.500428 -0.000053 2.703586 4 1 0 -1.018994 0.000038 2.651475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.200000 0.000000 3 H 5.657819 0.970127 0.000000 4 H 5.648447 0.964536 1.520315 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8871121 1.4505319 1.4456988 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9311449301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.9305576500 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009288 0.000001 -0.011731 Rot= 1.000000 0.000000 0.000079 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354969104 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000029611 0.000000019 0.001129476 2 8 0.004549675 0.000000347 -0.004191260 3 1 -0.004659906 -0.000000160 0.003163195 4 1 0.000139842 -0.000000206 -0.000101411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659906 RMS 0.002437437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005315252 RMS 0.002134042 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 126 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15106 R2 0.02219 0.04730 R3 0.40736 0.10172 2.03328 R4 0.00513 -0.00545 -0.00032 0.55426 A1 0.05401 -0.00654 0.12544 0.01666 0.10976 A2 -0.08675 0.01590 -0.40823 -0.00813 -0.04611 A3 -0.00335 -0.00144 -0.00409 0.00082 0.00052 A2 A3 A2 0.14047 A3 -0.00092 0.02530 ITU= 0 Eigenvalues --- 0.01402 0.02529 0.09998 0.55484 2.05742 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.85890189D-05 EMin= 1.40187240D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02440958 RMS(Int)= 0.00035788 Iteration 2 RMS(Cart)= 0.00033604 RMS(Int)= 0.00003422 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003422 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.71630 -0.00164 0.00000 0.00000 -0.00000 11.71630 R2 10.69173 0.00050 0.00000 0.04790 0.04796 10.73969 R3 1.83327 -0.00532 0.00000 -0.01064 -0.01060 1.82267 R4 1.82271 -0.00004 0.00000 -0.00003 -0.00003 1.82267 A1 1.80807 -0.00031 0.00000 0.00036 0.00036 1.80842 A2 2.09430 0.00077 0.00000 -0.02826 -0.02818 2.06612 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005025 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.043714 0.001800 NO RMS Displacement 0.024364 0.001200 NO Predicted change in Energy=-2.934309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108765 0.000062 -2.923347 2 8 0 -0.290203 -0.000052 3.273998 3 1 0 0.504012 -0.000051 2.726719 4 1 0 -1.009060 0.000040 2.630928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.200000 0.000000 3 H 5.683198 0.964516 0.000000 4 H 5.626766 0.964518 1.516101 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.5524561 1.4504301 1.4456271 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9570699258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.9564826616 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.010153 -0.000003 -0.001983 Rot= 1.000000 -0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354998605 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000027803 0.000000027 0.001128529 2 8 0.000197756 0.000000466 -0.001196366 3 1 -0.000174333 -0.000000239 0.000070854 4 1 0.000004380 -0.000000253 -0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196366 RMS 0.000481334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882125 RMS 0.000384819 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 126 out of 251 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= -2.95D-05 DEPred=-2.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 3.3498D-01 1.6988D-01 Trust test= 1.01D+00 RLast= 5.66D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15011 R2 0.02254 0.04750 R3 0.40242 0.10280 2.00925 R4 0.00508 -0.00543 -0.00060 0.55425 A1 0.05370 -0.00647 0.12392 0.01665 0.10966 A2 -0.08558 0.01557 -0.40239 -0.00807 -0.04574 A3 -0.00335 -0.00144 -0.00407 0.00082 0.00052 A2 A3 A2 0.13906 A3 -0.00093 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01426 0.02529 0.10003 0.55484 2.04288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74337109D-08 EMin= 1.42561004D-02 Quartic linear search produced a step of 0.00434. Iteration 1 RMS(Cart)= 0.00014364 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.71630 -0.00088 -0.00000 0.00000 0.00000 11.71630 R2 10.73969 -0.00025 0.00021 -0.00043 -0.00022 10.73947 R3 1.82267 -0.00033 -0.00005 -0.00000 -0.00005 1.82262 R4 1.82267 -0.00000 -0.00000 -0.00000 -0.00000 1.82267 A1 1.80842 -0.00001 0.00000 0.00003 0.00003 1.80845 A2 2.06612 -0.00030 -0.00012 0.00029 0.00017 2.06629 A3 3.14152 0.00000 -0.00000 0.00001 0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-9.122585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.2 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6832 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.615 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.3802 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02235997 RMS(Int)= 0.01079870 Iteration 2 RMS(Cart)= 0.00011992 RMS(Int)= 0.01079797 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01079797 Iteration 1 RMS(Cart)= 0.00499477 RMS(Int)= 0.00241637 Iteration 2 RMS(Cart)= 0.00111766 RMS(Int)= 0.00261804 Iteration 3 RMS(Cart)= 0.00025033 RMS(Int)= 0.00271284 Iteration 4 RMS(Cart)= 0.00005608 RMS(Int)= 0.00273617 Iteration 5 RMS(Cart)= 0.00001256 RMS(Int)= 0.00274150 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00274270 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00274297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.102176 0.000063 -2.946164 2 8 0 -0.284501 -0.000051 3.283168 3 1 0 0.501054 -0.000052 2.713990 4 1 0 -1.018394 0.000039 2.657302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.232000 0.000000 3 H 5.692208 0.970083 0.000000 4 H 5.677877 0.964525 1.520505 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7784522 1.4355319 1.4307969 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.8903413379 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.8897545087 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009290 0.000001 -0.011713 Rot= 1.000000 0.000000 0.000074 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354901581 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000028625 0.000000023 0.001109944 2 8 0.004546604 0.000000402 -0.004143352 3 1 -0.004657981 -0.000000199 0.003135374 4 1 0.000140001 -0.000000226 -0.000101966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657981 RMS 0.002426059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005301038 RMS 0.002126435 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 127 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15011 R2 0.02254 0.04750 R3 0.40242 0.10280 2.00925 R4 0.00508 -0.00543 -0.00060 0.55425 A1 0.05370 -0.00647 0.12392 0.01665 0.10966 A2 -0.08558 0.01557 -0.40239 -0.00807 -0.04574 A3 -0.00335 -0.00144 -0.00407 0.00082 0.00052 A2 A3 A2 0.13906 A3 -0.00093 0.02530 ITU= 0 Eigenvalues --- 0.01419 0.02529 0.09999 0.55484 2.03367 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.79419768D-05 EMin= 1.41886094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02404412 RMS(Int)= 0.00034715 Iteration 2 RMS(Cart)= 0.00032627 RMS(Int)= 0.00003229 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003229 Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.77677 -0.00161 0.00000 0.00000 -0.00000 11.77677 R2 10.75671 0.00050 0.00000 0.04725 0.04730 10.80401 R3 1.83319 -0.00530 0.00000 -0.01057 -0.01054 1.82265 R4 1.82269 -0.00004 0.00000 -0.00004 -0.00004 1.82265 A1 1.80846 -0.00031 0.00000 0.00035 0.00035 1.80880 A2 2.09164 0.00078 0.00000 -0.02779 -0.02772 2.06392 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.043109 0.001800 NO RMS Displacement 0.024001 0.001200 NO Predicted change in Energy=-2.901968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108701 0.000063 -2.947458 2 8 0 -0.291243 -0.000055 3.281867 3 1 0 0.504477 -0.000049 2.736803 4 1 0 -1.008549 0.000041 2.637085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.232000 0.000000 3 H 5.717238 0.964504 0.000000 4 H 5.656576 0.964506 1.516309 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.4695892 1.4354301 1.4307249 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9161298568 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.9155430427 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009960 -0.000003 -0.001989 Rot= 1.000000 -0.000000 -0.000072 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354930753 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000026828 0.000000030 0.001108920 2 8 0.000207106 0.000000499 -0.001179018 3 1 -0.000185001 -0.000000257 0.000073447 4 1 0.000004723 -0.000000272 -0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179018 RMS 0.000474610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866806 RMS 0.000379113 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 127 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-05 DEPred=-2.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 3.3498D-01 1.6748D-01 Trust test= 1.01D+00 RLast= 5.58D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14910 R2 0.02289 0.04777 R3 0.39703 0.10384 1.98242 R4 0.00502 -0.00541 -0.00089 0.55425 A1 0.05336 -0.00639 0.12223 0.01663 0.10956 A2 -0.08434 0.01527 -0.39607 -0.00800 -0.04535 A3 -0.00335 -0.00144 -0.00405 0.00082 0.00052 A2 A3 A2 0.13759 A3 -0.00093 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01445 0.02529 0.10003 0.55484 2.01598 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04943952D-08 EMin= 1.44500991D-02 Quartic linear search produced a step of 0.00407. Iteration 1 RMS(Cart)= 0.00017064 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.77677 -0.00087 -0.00000 0.00000 0.00000 11.77677 R2 10.80401 -0.00024 0.00019 -0.00047 -0.00027 10.80374 R3 1.82265 -0.00033 -0.00004 -0.00000 -0.00005 1.82260 R4 1.82265 -0.00000 -0.00000 -0.00000 -0.00000 1.82265 A1 1.80880 -0.00001 0.00000 0.00003 0.00003 1.80883 A2 2.06392 -0.00029 -0.00011 0.00032 0.00020 2.06413 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.063912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.232 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7172 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6368 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.2541 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02237168 RMS(Int)= 0.01079134 Iteration 2 RMS(Cart)= 0.00012015 RMS(Int)= 0.01079061 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01079061 Iteration 1 RMS(Cart)= 0.00499070 RMS(Int)= 0.00241143 Iteration 2 RMS(Cart)= 0.00111523 RMS(Int)= 0.00261250 Iteration 3 RMS(Cart)= 0.00024944 RMS(Int)= 0.00270688 Iteration 4 RMS(Cart)= 0.00005581 RMS(Int)= 0.00273008 Iteration 5 RMS(Cart)= 0.00001249 RMS(Int)= 0.00273537 Iteration 6 RMS(Cart)= 0.00000279 RMS(Int)= 0.00273656 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00273682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.102134 0.000063 -2.970264 2 8 0 -0.285508 -0.000053 3.291051 3 1 0 0.501555 -0.000051 2.724029 4 1 0 -1.017929 0.000040 2.663481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.264000 0.000000 3 H 5.726205 0.970042 0.000000 4 H 5.707694 0.964513 1.520690 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6754345 1.4207634 1.4161240 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.8499549946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.8493685988 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009290 0.000001 -0.011699 Rot= 1.000000 0.000000 0.000071 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354835198 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000027719 0.000000026 0.001090782 2 8 0.004543265 0.000000449 -0.004099657 3 1 -0.004655506 -0.000000232 0.003111411 4 1 0.000139960 -0.000000242 -0.000102537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655506 RMS 0.002415639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005287836 RMS 0.002119416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 128 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14910 R2 0.02289 0.04777 R3 0.39703 0.10384 1.98242 R4 0.00502 -0.00541 -0.00089 0.55425 A1 0.05336 -0.00639 0.12223 0.01663 0.10956 A2 -0.08434 0.01527 -0.39607 -0.00800 -0.04535 A3 -0.00335 -0.00144 -0.00405 0.00082 0.00052 A2 A3 A2 0.13759 A3 -0.00093 0.02530 ITU= 0 Eigenvalues --- 0.01438 0.02529 0.09999 0.55484 2.00691 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.74012717D-05 EMin= 1.43828388D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02368427 RMS(Int)= 0.00033673 Iteration 2 RMS(Cart)= 0.00031679 RMS(Int)= 0.00003046 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003046 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.83724 -0.00159 0.00000 0.00000 -0.00000 11.83724 R2 10.82096 0.00050 0.00000 0.04660 0.04665 10.86761 R3 1.83311 -0.00529 0.00000 -0.01052 -0.01049 1.82262 R4 1.82266 -0.00004 0.00000 -0.00004 -0.00004 1.82263 A1 1.80884 -0.00031 0.00000 0.00034 0.00034 1.80917 A2 2.08948 0.00078 0.00000 -0.02733 -0.02726 2.06222 A3 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.042512 0.001800 NO RMS Displacement 0.023644 0.001200 NO Predicted change in Energy=-2.874937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108527 0.000063 -2.971562 2 8 0 -0.292135 -0.000057 3.289747 3 1 0 0.504828 -0.000049 2.746526 4 1 0 -1.008182 0.000042 2.643586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.264000 0.000000 3 H 5.750890 0.964490 0.000000 4 H 5.686762 0.964493 1.516508 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.3867693 1.4206620 1.4160520 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.8756311704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.8750447888 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009769 -0.000003 -0.001991 Rot= 1.000000 -0.000000 -0.000069 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354864097 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000025943 0.000000032 0.001089714 2 8 0.000213607 0.000000526 -0.001160880 3 1 -0.000192695 -0.000000271 0.000074841 4 1 0.000005031 -0.000000287 -0.000003675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160880 RMS 0.000467635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851679 RMS 0.000373321 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 128 out of 251 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= -2.89D-05 DEPred=-2.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 3.3498D-01 1.6512D-01 Trust test= 1.01D+00 RLast= 5.50D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14803 R2 0.02323 0.04810 R3 0.39131 0.10480 1.95340 R4 0.00497 -0.00539 -0.00118 0.55425 A1 0.05301 -0.00632 0.12039 0.01661 0.10944 A2 -0.08304 0.01500 -0.38940 -0.00793 -0.04492 A3 -0.00334 -0.00145 -0.00402 0.00082 0.00052 A2 A3 A2 0.13606 A3 -0.00094 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01467 0.02529 0.10004 0.55484 1.98669 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30777906D-08 EMin= 1.46658667D-02 Quartic linear search produced a step of 0.00382. Iteration 1 RMS(Cart)= 0.00019231 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.83724 -0.00085 -0.00000 0.00000 0.00000 11.83724 R2 10.86761 -0.00024 0.00018 -0.00050 -0.00032 10.86729 R3 1.82262 -0.00034 -0.00004 -0.00000 -0.00004 1.82258 R4 1.82263 -0.00000 -0.00000 -0.00000 -0.00000 1.82262 A1 1.80917 -0.00001 0.00000 0.00002 0.00002 1.80920 A2 2.06222 -0.00028 -0.00010 0.00034 0.00023 2.06245 A3 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.191178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.264 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7509 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6581 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.1564 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02238217 RMS(Int)= 0.01078523 Iteration 2 RMS(Cart)= 0.00012036 RMS(Int)= 0.01078450 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01078450 Iteration 1 RMS(Cart)= 0.00498749 RMS(Int)= 0.00240733 Iteration 2 RMS(Cart)= 0.00111325 RMS(Int)= 0.00260791 Iteration 3 RMS(Cart)= 0.00024872 RMS(Int)= 0.00270194 Iteration 4 RMS(Cart)= 0.00005558 RMS(Int)= 0.00272502 Iteration 5 RMS(Cart)= 0.00001242 RMS(Int)= 0.00273028 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00273146 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00273173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101984 0.000063 -2.994358 2 8 0 -0.286371 -0.000055 3.298941 3 1 0 0.501937 -0.000050 2.733714 4 1 0 -1.017598 0.000041 2.670001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.296000 0.000000 3 H 5.759821 0.970005 0.000000 4 H 5.737884 0.964500 1.520870 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5767287 1.4062217 1.4016756 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.8099801473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.8093941682 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009286 0.000002 -0.011687 Rot= 1.000000 0.000000 0.000067 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354769945 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000026893 0.000000028 0.001071911 2 8 0.004539670 0.000000487 -0.004060042 3 1 -0.004652466 -0.000000259 0.003091175 4 1 0.000139688 -0.000000256 -0.000103045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652466 RMS 0.002406124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005275570 RMS 0.002112937 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 129 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14803 R2 0.02323 0.04810 R3 0.39131 0.10480 1.95340 R4 0.00497 -0.00539 -0.00118 0.55425 A1 0.05301 -0.00632 0.12039 0.01661 0.10944 A2 -0.08304 0.01500 -0.38940 -0.00793 -0.04492 A3 -0.00334 -0.00145 -0.00402 0.00082 0.00052 A2 A3 A2 0.13606 A3 -0.00094 0.02530 ITU= 0 Eigenvalues --- 0.01460 0.02529 0.09999 0.55484 1.97776 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.69546653D-05 EMin= 1.45986193D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02333130 RMS(Int)= 0.00032664 Iteration 2 RMS(Cart)= 0.00030761 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002875 Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.89772 -0.00157 0.00000 0.00000 -0.00000 11.89772 R2 10.88448 0.00049 0.00000 0.04596 0.04600 10.93049 R3 1.83304 -0.00528 0.00000 -0.01048 -0.01045 1.82259 R4 1.82264 -0.00004 0.00000 -0.00004 -0.00004 1.82260 A1 1.80920 -0.00031 0.00000 0.00033 0.00033 1.80953 A2 2.08781 0.00078 0.00000 -0.02688 -0.02682 2.06099 A3 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.005001 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.041924 0.001800 NO RMS Displacement 0.023293 0.001200 NO Predicted change in Energy=-2.852605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108247 0.000063 -2.995656 2 8 0 -0.292884 -0.000058 3.297636 3 1 0 0.505071 -0.000048 2.755899 4 1 0 -1.007956 0.000043 2.650418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.296000 0.000000 3 H 5.784164 0.964474 0.000000 4 H 5.717310 0.964479 1.516700 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.3029258 1.4061211 1.4016040 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.8355655717 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.8349796061 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009582 -0.000002 -0.001990 Rot= 1.000000 -0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354798618 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000025141 0.000000034 0.001070820 2 8 0.000217652 0.000000546 -0.001142212 3 1 -0.000197749 -0.000000282 0.000075361 4 1 0.000005238 -0.000000298 -0.000003970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142212 RMS 0.000460447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836736 RMS 0.000367436 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 129 out of 251 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= -2.87D-05 DEPred=-2.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 3.3498D-01 1.6279D-01 Trust test= 1.01D+00 RLast= 5.43D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14693 R2 0.02356 0.04847 R3 0.38535 0.10568 1.92275 R4 0.00492 -0.00538 -0.00147 0.55424 A1 0.05263 -0.00625 0.11842 0.01659 0.10932 A2 -0.08171 0.01477 -0.38250 -0.00787 -0.04448 A3 -0.00334 -0.00145 -0.00399 0.00083 0.00052 A2 A3 A2 0.13451 A3 -0.00094 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01490 0.02529 0.10004 0.55484 1.95562 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50850279D-08 EMin= 1.48998098D-02 Quartic linear search produced a step of 0.00364. Iteration 1 RMS(Cart)= 0.00020813 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.89772 -0.00084 -0.00000 0.00000 0.00000 11.89772 R2 10.93049 -0.00023 0.00017 -0.00052 -0.00035 10.93013 R3 1.82259 -0.00034 -0.00004 -0.00000 -0.00004 1.82255 R4 1.82260 -0.00000 -0.00000 -0.00000 -0.00000 1.82260 A1 1.80953 -0.00001 0.00000 0.00002 0.00002 1.80956 A2 2.06099 -0.00028 -0.00010 0.00035 0.00025 2.06124 A3 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.290235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.296 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7842 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6787 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.086 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02239155 RMS(Int)= 0.01078031 Iteration 2 RMS(Cart)= 0.00012056 RMS(Int)= 0.01077957 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01077957 Iteration 1 RMS(Cart)= 0.00498512 RMS(Int)= 0.00240404 Iteration 2 RMS(Cart)= 0.00111171 RMS(Int)= 0.00260421 Iteration 3 RMS(Cart)= 0.00024815 RMS(Int)= 0.00269796 Iteration 4 RMS(Cart)= 0.00005540 RMS(Int)= 0.00272096 Iteration 5 RMS(Cart)= 0.00001237 RMS(Int)= 0.00272619 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.00272736 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00272763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101728 0.000063 -3.018446 2 8 0 -0.287094 -0.000056 3.306838 3 1 0 0.502205 -0.000049 2.743055 4 1 0 -1.017399 0.000042 2.676849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.328000 0.000000 3 H 5.793068 0.969971 0.000000 4 H 5.768435 0.964486 1.521046 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.4808447 1.3919023 1.3874472 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.7704107424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.7698251639 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009279 0.000002 -0.011678 Rot= 1.000000 0.000000 0.000064 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354705813 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000026141 0.000000030 0.001053272 2 8 0.004535839 0.000000516 -0.004024241 3 1 -0.004648948 -0.000000280 0.003074475 4 1 0.000139250 -0.000000266 -0.000103506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648948 RMS 0.002397458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005264212 RMS 0.002106976 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 130 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14693 R2 0.02356 0.04847 R3 0.38535 0.10568 1.92275 R4 0.00492 -0.00538 -0.00147 0.55424 A1 0.05263 -0.00625 0.11842 0.01659 0.10932 A2 -0.08171 0.01477 -0.38250 -0.00787 -0.04448 A3 -0.00334 -0.00145 -0.00399 0.00083 0.00052 A2 A3 A2 0.13451 A3 -0.00094 0.02530 ITU= 0 Eigenvalues --- 0.01483 0.02529 0.10000 0.55483 1.94684 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.65978821D-05 EMin= 1.48323742D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02298935 RMS(Int)= 0.00031700 Iteration 2 RMS(Cart)= 0.00029885 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002715 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.95819 -0.00155 0.00000 0.00000 -0.00000 11.95819 R2 10.94731 0.00049 0.00000 0.04533 0.04537 10.99268 R3 1.83298 -0.00526 0.00000 -0.01044 -0.01042 1.82256 R4 1.82261 -0.00004 0.00000 -0.00004 -0.00004 1.82257 A1 1.80956 -0.00031 0.00000 0.00033 0.00033 1.80989 A2 2.08660 0.00078 0.00000 -0.02645 -0.02638 2.06022 A3 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004994 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.041353 0.001800 NO RMS Displacement 0.022953 0.001200 NO Predicted change in Energy=-2.834759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.107867 0.000063 -3.019742 2 8 0 -0.293496 -0.000059 3.305535 3 1 0 0.505213 -0.000047 2.764939 4 1 0 -1.007866 0.000044 2.657565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.328000 0.000000 3 H 5.817078 0.964458 0.000000 4 H 5.748201 0.964464 1.516884 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.2174601 1.3918028 1.3873762 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.7959268400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.7953412744 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009401 -0.000002 -0.001986 Rot= 1.000000 -0.000000 -0.000064 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354734306 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000024407 0.000000036 0.001052187 2 8 0.000219213 0.000000559 -0.001123007 3 1 -0.000200125 -0.000000289 0.000074964 4 1 0.000005319 -0.000000306 -0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123007 RMS 0.000453009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821878 RMS 0.000361387 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 130 out of 251 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-05 DEPred=-2.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 3.3498D-01 1.6053D-01 Trust test= 1.01D+00 RLast= 5.35D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14581 R2 0.02386 0.04890 R3 0.37924 0.10645 1.89103 R4 0.00486 -0.00537 -0.00176 0.55424 A1 0.05224 -0.00618 0.11639 0.01657 0.10919 A2 -0.08037 0.01456 -0.37548 -0.00781 -0.04403 A3 -0.00333 -0.00146 -0.00395 0.00083 0.00053 A2 A3 A2 0.13296 A3 -0.00095 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01515 0.02529 0.10004 0.55483 1.92334 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.65683158D-08 EMin= 1.51501387D-02 Quartic linear search produced a step of 0.00341. Iteration 1 RMS(Cart)= 0.00022236 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.95819 -0.00082 -0.00000 0.00000 0.00000 11.95819 R2 10.99268 -0.00023 0.00015 -0.00054 -0.00038 10.99230 R3 1.82256 -0.00034 -0.00004 -0.00000 -0.00004 1.82252 R4 1.82257 -0.00000 -0.00000 -0.00000 -0.00000 1.82257 A1 1.80989 -0.00001 0.00000 0.00002 0.00002 1.80990 A2 2.06022 -0.00027 -0.00009 0.00036 0.00027 2.06049 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.361602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.328 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8171 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.6988 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.0418 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02239988 RMS(Int)= 0.01077652 Iteration 2 RMS(Cart)= 0.00012075 RMS(Int)= 0.01077578 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077578 Iteration 1 RMS(Cart)= 0.00498354 RMS(Int)= 0.00240150 Iteration 2 RMS(Cart)= 0.00111058 RMS(Int)= 0.00260137 Iteration 3 RMS(Cart)= 0.00024772 RMS(Int)= 0.00269491 Iteration 4 RMS(Cart)= 0.00005527 RMS(Int)= 0.00271784 Iteration 5 RMS(Cart)= 0.00001233 RMS(Int)= 0.00272305 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.00272422 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101372 0.000063 -3.042526 2 8 0 -0.287683 -0.000057 3.314744 3 1 0 0.502368 -0.000049 2.752065 4 1 0 -1.017329 0.000042 2.684014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.360000 0.000000 3 H 5.825959 0.969941 0.000000 4 H 5.799331 0.964471 1.521219 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3862288 1.3778007 1.3734344 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.7312386491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.7306534560 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009271 0.000002 -0.011672 Rot= 1.000000 0.000000 0.000060 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354642788 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000025456 0.000000031 0.001034814 2 8 0.004532183 0.000000537 -0.003992184 3 1 -0.004645439 -0.000000296 0.003061400 4 1 0.000138712 -0.000000272 -0.000104029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645439 RMS 0.002389771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005254163 RMS 0.002101686 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 131 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14581 R2 0.02386 0.04890 R3 0.37924 0.10645 1.89103 R4 0.00486 -0.00537 -0.00176 0.55424 A1 0.05224 -0.00618 0.11639 0.01657 0.10919 A2 -0.08037 0.01456 -0.37548 -0.00781 -0.04403 A3 -0.00333 -0.00146 -0.00395 0.00083 0.00053 A2 A3 A2 0.13296 A3 -0.00095 0.02530 ITU= 0 Eigenvalues --- 0.01508 0.02529 0.10000 0.55483 1.91468 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.63360837D-05 EMin= 1.50823234D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02266247 RMS(Int)= 0.00030791 Iteration 2 RMS(Cart)= 0.00029058 RMS(Int)= 0.00002567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002567 Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.01866 -0.00153 0.00000 0.00000 0.00000 12.01866 R2 11.00947 0.00049 0.00000 0.04473 0.04477 11.05423 R3 1.83292 -0.00525 0.00000 -0.01042 -0.01039 1.82253 R4 1.82259 -0.00004 0.00000 -0.00004 -0.00004 1.82254 A1 1.80991 -0.00031 0.00000 0.00032 0.00032 1.81023 A2 2.08585 0.00078 0.00000 -0.02603 -0.02597 2.05988 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.040806 0.001800 NO RMS Displacement 0.022628 0.001200 NO Predicted change in Energy=-2.821663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.107391 0.000063 -3.043818 2 8 0 -0.293977 -0.000060 3.313444 3 1 0 0.505259 -0.000047 2.773659 4 1 0 -1.007907 0.000044 2.665012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.360000 0.000000 3 H 5.849648 0.964441 0.000000 4 H 5.779418 0.964448 1.517062 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.1295922 1.3777025 1.3733642 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.7567071024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.7561219216 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009227 -0.000002 -0.001978 Rot= 1.000000 -0.000000 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354671139 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000023741 0.000000037 0.001033970 2 8 0.000218557 0.000000567 -0.001103266 3 1 -0.000200201 -0.000000293 0.000073453 4 1 0.000005386 -0.000000310 -0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103266 RMS 0.000445360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807072 RMS 0.000355173 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 131 out of 251 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= -2.84D-05 DEPred=-2.82D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.3498D-01 1.5837D-01 Trust test= 1.00D+00 RLast= 5.28D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14469 R2 0.02415 0.04936 R3 0.37307 0.10712 1.85859 R4 0.00481 -0.00535 -0.00204 0.55424 A1 0.05185 -0.00613 0.11431 0.01655 0.10905 A2 -0.07903 0.01439 -0.36838 -0.00774 -0.04358 A3 -0.00333 -0.00146 -0.00392 0.00083 0.00053 A2 A3 A2 0.13140 A3 -0.00096 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01542 0.02529 0.10004 0.55483 1.89022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.78960865D-08 EMin= 1.54200803D-02 Quartic linear search produced a step of 0.00286. Iteration 1 RMS(Cart)= 0.00024257 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.01866 -0.00081 0.00000 0.00000 0.00000 12.01866 R2 11.05423 -0.00023 0.00013 -0.00055 -0.00042 11.05381 R3 1.82253 -0.00033 -0.00003 -0.00000 -0.00003 1.82250 R4 1.82254 -0.00000 -0.00000 -0.00000 -0.00000 1.82254 A1 1.81023 -0.00001 0.00000 0.00002 0.00002 1.81024 A2 2.05988 -0.00026 -0.00007 0.00037 0.00029 2.06017 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.420787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.36 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8496 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7184 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.0224 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02240725 RMS(Int)= 0.01077382 Iteration 2 RMS(Cart)= 0.00012093 RMS(Int)= 0.01077307 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077307 Iteration 1 RMS(Cart)= 0.00498275 RMS(Int)= 0.00239970 Iteration 2 RMS(Cart)= 0.00110985 RMS(Int)= 0.00259935 Iteration 3 RMS(Cart)= 0.00024744 RMS(Int)= 0.00269274 Iteration 4 RMS(Cart)= 0.00005518 RMS(Int)= 0.00271561 Iteration 5 RMS(Cart)= 0.00001230 RMS(Int)= 0.00272081 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00272198 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.100919 0.000064 -3.066599 2 8 0 -0.288141 -0.000058 3.322658 3 1 0 0.502429 -0.000048 2.760752 4 1 0 -1.017385 0.000043 2.691487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.392000 0.000000 3 H 5.858503 0.969917 0.000000 4 H 5.830563 0.964455 1.521391 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2914664 1.3639127 1.3596328 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6924510880 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6918662656 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009265 0.000002 -0.011668 Rot= 1.000000 0.000000 0.000057 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354580839 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000024843 0.000000032 0.001016809 2 8 0.004530010 0.000000552 -0.003964367 3 1 -0.004643344 -0.000000307 0.003052261 4 1 0.000138177 -0.000000277 -0.000104703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643344 RMS 0.002383602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005246776 RMS 0.002097593 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 132 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14469 R2 0.02415 0.04936 R3 0.37307 0.10712 1.85859 R4 0.00481 -0.00535 -0.00204 0.55424 A1 0.05185 -0.00613 0.11431 0.01655 0.10905 A2 -0.07903 0.01439 -0.36838 -0.00774 -0.04358 A3 -0.00333 -0.00146 -0.00392 0.00083 0.00053 A2 A3 A2 0.13140 A3 -0.00096 0.02530 ITU= 0 Eigenvalues --- 0.01535 0.02529 0.10000 0.55483 1.88169 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.61453149D-05 EMin= 1.53516802D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02234085 RMS(Int)= 0.00029908 Iteration 2 RMS(Cart)= 0.00028255 RMS(Int)= 0.00002428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002428 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.07913 -0.00152 0.00000 0.00000 0.00000 12.07913 R2 11.07097 0.00050 0.00000 0.04413 0.04416 11.11513 R3 1.83288 -0.00525 0.00000 -0.01040 -0.01038 1.82250 R4 1.82256 -0.00004 0.00000 -0.00004 -0.00004 1.82251 A1 1.81025 -0.00031 0.00000 0.00031 0.00031 1.81056 A2 2.08554 0.00079 0.00000 -0.02563 -0.02557 2.05997 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.040265 0.001800 NO RMS Displacement 0.022308 0.001200 NO Predicted change in Energy=-2.812116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.106821 0.000064 -3.067885 2 8 0 -0.294328 -0.000061 3.321364 3 1 0 0.505214 -0.000047 2.782059 4 1 0 -1.008080 0.000044 2.672759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.392000 0.000000 3 H 5.881873 0.964426 0.000000 4 H 5.810961 0.964432 1.517236 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.0373198 1.3638161 1.3595637 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.7178844781 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.7172996676 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.009056 -0.000002 -0.001968 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354609095 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000023138 0.000000037 0.001016056 2 8 0.000218721 0.000000571 -0.001084753 3 1 -0.000200916 -0.000000295 0.000072904 4 1 0.000005333 -0.000000313 -0.000004208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084753 RMS 0.000438098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792781 RMS 0.000349262 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 132 out of 251 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= -2.83D-05 DEPred=-2.81D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 3.3498D-01 1.5623D-01 Trust test= 1.00D+00 RLast= 5.21D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14357 R2 0.02442 0.04986 R3 0.36684 0.10769 1.82555 R4 0.00476 -0.00534 -0.00232 0.55424 A1 0.05146 -0.00608 0.11220 0.01654 0.10892 A2 -0.07769 0.01426 -0.36124 -0.00768 -0.04312 A3 -0.00332 -0.00147 -0.00388 0.00083 0.00053 A2 A3 A2 0.12986 A3 -0.00097 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01570 0.02529 0.10004 0.55483 1.85638 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.88919505D-08 EMin= 1.57028974D-02 Quartic linear search produced a step of 0.00278. Iteration 1 RMS(Cart)= 0.00025103 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.07913 -0.00079 0.00000 0.00000 0.00000 12.07913 R2 11.11513 -0.00022 0.00012 -0.00056 -0.00044 11.11469 R3 1.82250 -0.00033 -0.00003 -0.00000 -0.00003 1.82247 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.81056 -0.00001 0.00000 0.00002 0.00002 1.81058 A2 2.05997 -0.00026 -0.00007 0.00038 0.00030 2.06028 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.470054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.392 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8819 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7374 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.0276 -DE/DX = -0.0003 ! ! A3 L(1,3,2,4,-2) 179.9947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02241371 RMS(Int)= 0.01077215 Iteration 2 RMS(Cart)= 0.00012109 RMS(Int)= 0.01077140 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077140 Iteration 1 RMS(Cart)= 0.00498269 RMS(Int)= 0.00239859 Iteration 2 RMS(Cart)= 0.00110950 RMS(Int)= 0.00259810 Iteration 3 RMS(Cart)= 0.00024728 RMS(Int)= 0.00269140 Iteration 4 RMS(Cart)= 0.00005512 RMS(Int)= 0.00271425 Iteration 5 RMS(Cart)= 0.00001229 RMS(Int)= 0.00271944 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00272060 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.100374 0.000064 -3.090666 2 8 0 -0.288475 -0.000059 3.330580 3 1 0 0.502394 -0.000048 2.769131 4 1 0 -1.017561 0.000043 2.699251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.424000 0.000000 3 H 5.890717 0.969896 0.000000 4 H 5.862113 0.964439 1.521561 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1964263 1.3502338 1.3460384 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6540457777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6534613120 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009253 0.000002 -0.011668 Rot= 1.000000 0.000000 0.000054 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354519950 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000024297 0.000000033 0.000999179 2 8 0.004528714 0.000000563 -0.003940242 3 1 -0.004642062 -0.000000316 0.003046640 4 1 0.000137645 -0.000000280 -0.000105577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642062 RMS 0.002378630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005241339 RMS 0.002094419 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 133 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14357 R2 0.02442 0.04986 R3 0.36684 0.10769 1.82555 R4 0.00476 -0.00534 -0.00232 0.55424 A1 0.05146 -0.00608 0.11220 0.01654 0.10892 A2 -0.07769 0.01426 -0.36124 -0.00768 -0.04312 A3 -0.00332 -0.00147 -0.00388 0.00083 0.00053 A2 A3 A2 0.12986 A3 -0.00097 0.02530 ITU= 0 Eigenvalues --- 0.01563 0.02529 0.10000 0.55483 1.84798 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.60499519D-05 EMin= 1.56337723D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02203743 RMS(Int)= 0.00029085 Iteration 2 RMS(Cart)= 0.00027508 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002301 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.13960 -0.00150 0.00000 0.00000 0.00000 12.13960 R2 11.13184 0.00050 0.00000 0.04356 0.04359 11.17543 R3 1.83284 -0.00524 0.00000 -0.01039 -0.01037 1.82247 R4 1.82253 -0.00003 0.00000 -0.00005 -0.00005 1.82248 A1 1.81058 -0.00031 0.00000 0.00030 0.00030 1.81088 A2 2.08564 0.00079 0.00000 -0.02524 -0.02518 2.06046 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004982 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.039753 0.001800 NO RMS Displacement 0.022006 0.001200 NO Predicted change in Energy=-2.807343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.106165 0.000064 -3.091943 2 8 0 -0.294561 -0.000062 3.329293 3 1 0 0.505083 -0.000047 2.790168 4 1 0 -1.008373 0.000044 2.680780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.424000 0.000000 3 H 5.913785 0.964410 0.000000 4 H 5.842800 0.964415 1.517403 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.9422567 1.3501390 1.3459705 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6794673104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6788828561 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008894 -0.000002 -0.001955 Rot= 1.000000 -0.000000 -0.000057 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354548156 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022596 0.000000037 0.000998456 2 8 0.000216892 0.000000574 -0.001065805 3 1 -0.000199544 -0.000000297 0.000071541 4 1 0.000005248 -0.000000314 -0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065805 RMS 0.000430638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778620 RMS 0.000343223 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 133 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-05 DEPred=-2.81D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 3.3498D-01 1.5420D-01 Trust test= 1.00D+00 RLast= 5.14D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14245 R2 0.02467 0.05040 R3 0.36061 0.10816 1.79231 R4 0.00471 -0.00534 -0.00258 0.55423 A1 0.05107 -0.00604 0.11010 0.01652 0.10879 A2 -0.07636 0.01415 -0.35414 -0.00763 -0.04267 A3 -0.00332 -0.00147 -0.00384 0.00083 0.00053 A2 A3 A2 0.12835 A3 -0.00097 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01600 0.02529 0.10004 0.55483 1.82227 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94551000D-08 EMin= 1.59979523D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00025954 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.13960 -0.00078 0.00000 0.00000 0.00000 12.13960 R2 11.17543 -0.00022 0.00011 -0.00056 -0.00045 11.17498 R3 1.82247 -0.00033 -0.00003 -0.00000 -0.00003 1.82244 R4 1.82248 -0.00000 -0.00000 -0.00000 -0.00000 1.82248 A1 1.81088 -0.00001 0.00000 0.00002 0.00002 1.81090 A2 2.06046 -0.00025 -0.00007 0.00038 0.00031 2.06077 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.495916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.424 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9138 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.756 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.0554 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02241933 RMS(Int)= 0.01077146 Iteration 2 RMS(Cart)= 0.00012124 RMS(Int)= 0.01077071 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077071 Iteration 1 RMS(Cart)= 0.00498334 RMS(Int)= 0.00239814 Iteration 2 RMS(Cart)= 0.00110950 RMS(Int)= 0.00259759 Iteration 3 RMS(Cart)= 0.00024725 RMS(Int)= 0.00269085 Iteration 4 RMS(Cart)= 0.00005511 RMS(Int)= 0.00271369 Iteration 5 RMS(Cart)= 0.00001228 RMS(Int)= 0.00271887 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00272003 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.099743 0.000064 -3.114725 2 8 0 -0.288691 -0.000060 3.338510 3 1 0 0.502269 -0.000048 2.777220 4 1 0 -1.017852 0.000043 2.707292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.456000 0.000000 3 H 5.922620 0.969879 0.000000 4 H 5.893963 0.964422 1.521728 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1013910 1.3367600 1.3326468 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6160182907 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6154341683 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009241 0.000002 -0.011671 Rot= 1.000000 0.000000 0.000051 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354460105 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000023811 0.000000033 0.000981849 2 8 0.004528094 0.000000570 -0.003919690 3 1 -0.004641296 -0.000000322 0.003044340 4 1 0.000137014 -0.000000281 -0.000106499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641296 RMS 0.002374727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005237547 RMS 0.002092024 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 134 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14245 R2 0.02467 0.05040 R3 0.36061 0.10816 1.79231 R4 0.00471 -0.00534 -0.00258 0.55423 A1 0.05107 -0.00604 0.11010 0.01652 0.10879 A2 -0.07636 0.01415 -0.35414 -0.00763 -0.04267 A3 -0.00332 -0.00147 -0.00384 0.00083 0.00053 A2 A3 A2 0.12835 A3 -0.00097 0.02530 ITU= 0 Eigenvalues --- 0.01593 0.02529 0.10000 0.55483 1.81399 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.60299580D-05 EMin= 1.59279396D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02174708 RMS(Int)= 0.00028307 Iteration 2 RMS(Cart)= 0.00026802 RMS(Int)= 0.00002183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002183 Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20007 -0.00149 0.00000 0.00000 0.00000 12.20007 R2 11.19213 0.00050 0.00000 0.04301 0.04304 11.23517 R3 1.83280 -0.00524 0.00000 -0.01038 -0.01036 1.82244 R4 1.82249 -0.00003 0.00000 -0.00005 -0.00005 1.82245 A1 1.81091 -0.00031 0.00000 0.00030 0.00030 1.81120 A2 2.08613 0.00080 0.00000 -0.02487 -0.02482 2.06132 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.039264 0.001800 NO RMS Displacement 0.021717 0.001200 NO Predicted change in Energy=-2.806340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.105427 0.000064 -3.115994 2 8 0 -0.294680 -0.000062 3.337231 3 1 0 0.504872 -0.000047 2.797997 4 1 0 -1.008780 0.000044 2.689062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.456000 0.000000 3 H 5.945398 0.964394 0.000000 4 H 5.874923 0.964398 1.517567 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.8434724 1.3366671 1.3325802 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6414450454 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6408609340 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008738 -0.000002 -0.001940 Rot= 1.000000 -0.000000 -0.000055 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354488300 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022110 0.000000037 0.000981244 2 8 0.000213834 0.000000574 -0.001046615 3 1 -0.000197028 -0.000000297 0.000069665 4 1 0.000005303 -0.000000314 -0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046615 RMS 0.000423101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764761 RMS 0.000337203 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 134 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-05 DEPred=-2.81D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.3498D-01 1.5227D-01 Trust test= 1.00D+00 RLast= 5.08D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14135 R2 0.02490 0.05095 R3 0.35445 0.10851 1.75917 R4 0.00466 -0.00533 -0.00284 0.55423 A1 0.05068 -0.00600 0.10797 0.01650 0.10865 A2 -0.07505 0.01408 -0.34714 -0.00757 -0.04222 A3 -0.00331 -0.00148 -0.00380 0.00083 0.00053 A2 A3 A2 0.12687 A3 -0.00098 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01630 0.02529 0.10004 0.55483 1.78820 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.95912939D-08 EMin= 1.63028371D-02 Quartic linear search produced a step of 0.00241. Iteration 1 RMS(Cart)= 0.00026327 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20007 -0.00076 0.00000 0.00000 0.00000 12.20007 R2 11.23517 -0.00022 0.00010 -0.00057 -0.00046 11.23471 R3 1.82244 -0.00032 -0.00003 -0.00000 -0.00003 1.82241 R4 1.82245 -0.00000 -0.00000 -0.00000 -0.00000 1.82245 A1 1.81120 -0.00001 0.00000 0.00001 0.00001 1.81122 A2 2.06132 -0.00024 -0.00006 0.00038 0.00032 2.06164 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.500623D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.456 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9454 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7743 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.1047 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242414 RMS(Int)= 0.01077170 Iteration 2 RMS(Cart)= 0.00012138 RMS(Int)= 0.01077094 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077094 Iteration 1 RMS(Cart)= 0.00498465 RMS(Int)= 0.00239830 Iteration 2 RMS(Cart)= 0.00110985 RMS(Int)= 0.00259778 Iteration 3 RMS(Cart)= 0.00024734 RMS(Int)= 0.00269105 Iteration 4 RMS(Cart)= 0.00005513 RMS(Int)= 0.00271389 Iteration 5 RMS(Cart)= 0.00001229 RMS(Int)= 0.00271908 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00272024 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.099030 0.000065 -3.138777 2 8 0 -0.288797 -0.000060 3.346447 3 1 0 0.502059 -0.000048 2.785033 4 1 0 -1.018248 0.000043 2.715593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.488000 0.000000 3 H 5.954228 0.969865 0.000000 4 H 5.926095 0.964405 1.521892 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0070062 1.3234871 1.3194542 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5783629653 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.5777791733 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009226 0.000002 -0.011674 Rot= 1.000000 0.000000 0.000049 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354401283 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000023392 0.000000033 0.000964975 2 8 0.004528250 0.000000573 -0.003902782 3 1 -0.004641054 -0.000000325 0.003045347 4 1 0.000136197 -0.000000281 -0.000107539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641054 RMS 0.002371921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005235415 RMS 0.002090421 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 135 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14135 R2 0.02490 0.05095 R3 0.35445 0.10851 1.75917 R4 0.00466 -0.00533 -0.00284 0.55423 A1 0.05068 -0.00600 0.10797 0.01650 0.10865 A2 -0.07505 0.01408 -0.34714 -0.00757 -0.04222 A3 -0.00331 -0.00148 -0.00380 0.00083 0.00053 A2 A3 A2 0.12687 A3 -0.00098 0.02530 ITU= 0 Eigenvalues --- 0.01623 0.02529 0.10000 0.55483 1.78003 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.60930347D-05 EMin= 1.62317690D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02147596 RMS(Int)= 0.00027589 Iteration 2 RMS(Cart)= 0.00026152 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002076 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.26054 -0.00148 0.00000 0.00000 0.00000 12.26054 R2 11.25186 0.00051 0.00000 0.04249 0.04253 11.29439 R3 1.83278 -0.00524 0.00000 -0.01039 -0.01037 1.82241 R4 1.82246 -0.00003 0.00000 -0.00005 -0.00005 1.82241 A1 1.81122 -0.00031 0.00000 0.00029 0.00029 1.81151 A2 2.08700 0.00080 0.00000 -0.02452 -0.02448 2.06252 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.038806 0.001800 NO RMS Displacement 0.021448 0.001200 NO Predicted change in Energy=-2.809493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.104615 0.000065 -3.140036 2 8 0 -0.294693 -0.000063 3.345179 3 1 0 0.504584 -0.000046 2.805569 4 1 0 -1.009292 0.000044 2.697585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.488000 0.000000 3 H 5.976733 0.964377 0.000000 4 H 5.907306 0.964380 1.517723 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.7436464 1.3233962 1.3193891 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.6038136617 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.6032298804 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008591 -0.000002 -0.001924 Rot= 1.000000 -0.000000 -0.000053 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354429501 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021667 0.000000037 0.000964419 2 8 0.000209305 0.000000571 -0.001027782 3 1 -0.000192695 -0.000000296 0.000067390 4 1 0.000005057 -0.000000313 -0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027782 RMS 0.000415575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751044 RMS 0.000331094 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 135 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-05 DEPred=-2.81D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5046D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14028 R2 0.02510 0.05154 R3 0.34841 0.10877 1.72644 R4 0.00462 -0.00532 -0.00309 0.55423 A1 0.05030 -0.00597 0.10591 0.01649 0.10852 A2 -0.07378 0.01404 -0.34027 -0.00752 -0.04179 A3 -0.00330 -0.00148 -0.00376 0.00083 0.00054 A2 A3 A2 0.12543 A3 -0.00099 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01662 0.02529 0.10004 0.55483 1.75447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.95565543D-08 EMin= 1.66191744D-02 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.00027370 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.26054 -0.00075 0.00000 0.00000 0.00000 12.26054 R2 11.29439 -0.00021 0.00009 -0.00057 -0.00048 11.29391 R3 1.82241 -0.00032 -0.00002 -0.00000 -0.00002 1.82238 R4 1.82241 -0.00000 -0.00000 -0.00000 -0.00000 1.82241 A1 1.81151 -0.00001 0.00000 0.00002 0.00002 1.81153 A2 2.06252 -0.00024 -0.00005 0.00038 0.00033 2.06286 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.494843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.488 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9767 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7919 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.174 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242821 RMS(Int)= 0.01077281 Iteration 2 RMS(Cart)= 0.00012151 RMS(Int)= 0.01077205 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077205 Iteration 1 RMS(Cart)= 0.00498660 RMS(Int)= 0.00239905 Iteration 2 RMS(Cart)= 0.00111051 RMS(Int)= 0.00259862 Iteration 3 RMS(Cart)= 0.00024754 RMS(Int)= 0.00269195 Iteration 4 RMS(Cart)= 0.00005519 RMS(Int)= 0.00271481 Iteration 5 RMS(Cart)= 0.00001231 RMS(Int)= 0.00272001 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00272117 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.098241 0.000065 -3.162823 2 8 0 -0.288796 -0.000061 3.354392 3 1 0 0.501769 -0.000048 2.792585 4 1 0 -1.018748 0.000043 2.724143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.520000 0.000000 3 H 5.985558 0.969855 0.000000 4 H 5.958498 0.964387 1.522056 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9113090 1.3104112 1.3064566 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5410706062 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.5404871322 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009214 0.000002 -0.011682 Rot= 1.000000 0.000000 0.000046 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354343442 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000023031 0.000000033 0.000948736 2 8 0.004529550 0.000000574 -0.003889027 3 1 -0.004642243 -0.000000327 0.003049420 4 1 0.000135724 -0.000000280 -0.000109128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642243 RMS 0.002370332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005235521 RMS 0.002089865 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 136 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14028 R2 0.02510 0.05154 R3 0.34841 0.10877 1.72644 R4 0.00462 -0.00532 -0.00309 0.55423 A1 0.05030 -0.00597 0.10591 0.01649 0.10852 A2 -0.07378 0.01404 -0.34027 -0.00752 -0.04179 A3 -0.00330 -0.00148 -0.00376 0.00083 0.00054 A2 A3 A2 0.12543 A3 -0.00099 0.02530 ITU= 0 Eigenvalues --- 0.01655 0.02529 0.10000 0.55483 1.74641 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.62413758D-05 EMin= 1.65469126D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02122509 RMS(Int)= 0.00026932 Iteration 2 RMS(Cart)= 0.00025557 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001978 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00147 0.00000 0.00000 0.00000 12.32101 R2 11.31106 0.00051 0.00000 0.04201 0.04204 11.35311 R3 1.83276 -0.00524 0.00000 -0.01040 -0.01038 1.82238 R4 1.82243 -0.00003 0.00000 -0.00005 -0.00005 1.82238 A1 1.81153 -0.00031 0.00000 0.00027 0.00027 1.81181 A2 2.08822 0.00081 0.00000 -0.02420 -0.02415 2.06406 A3 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004982 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.038379 0.001800 NO RMS Displacement 0.021198 0.001200 NO Predicted change in Energy=-2.816914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.103731 0.000065 -3.164070 2 8 0 -0.294607 -0.000063 3.353135 3 1 0 0.504225 -0.000047 2.812895 4 1 0 -1.009902 0.000044 2.706337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.520000 0.000000 3 H 6.007805 0.964361 0.000000 4 H 5.939935 0.964362 1.517872 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.6423164 1.3103225 1.3063931 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5665623689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.5659789053 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008454 -0.000001 -0.001905 Rot= 1.000000 -0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354371732 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021283 0.000000036 0.000948129 2 8 0.000204250 0.000000566 -0.001009599 3 1 -0.000187603 -0.000000293 0.000065213 4 1 0.000004636 -0.000000309 -0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009599 RMS 0.000408237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737832 RMS 0.000325138 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 136 out of 251 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= -2.83D-05 DEPred=-2.82D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 3.3498D-01 1.4876D-01 Trust test= 1.00D+00 RLast= 4.96D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13923 R2 0.02528 0.05213 R3 0.34252 0.10893 1.69435 R4 0.00458 -0.00532 -0.00332 0.55423 A1 0.04994 -0.00596 0.10394 0.01647 0.10840 A2 -0.07255 0.01402 -0.33357 -0.00747 -0.04138 A3 -0.00330 -0.00149 -0.00372 0.00083 0.00054 A2 A3 A2 0.12403 A3 -0.00100 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01694 0.02529 0.10003 0.55483 1.72133 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91218930D-08 EMin= 1.69430320D-02 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00027995 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00074 0.00000 0.00000 0.00000 12.32101 R2 11.35311 -0.00021 0.00008 -0.00056 -0.00049 11.35262 R3 1.82238 -0.00031 -0.00002 -0.00000 -0.00002 1.82236 R4 1.82238 -0.00000 -0.00000 -0.00000 -0.00000 1.82238 A1 1.81181 -0.00001 0.00000 0.00002 0.00002 1.81183 A2 2.06406 -0.00024 -0.00004 0.00038 0.00033 2.06440 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.470500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.52 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0078 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9644 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8089 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.262 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243159 RMS(Int)= 0.01077472 Iteration 2 RMS(Cart)= 0.00012163 RMS(Int)= 0.01077397 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077397 Iteration 1 RMS(Cart)= 0.00498913 RMS(Int)= 0.00240034 Iteration 2 RMS(Cart)= 0.00111148 RMS(Int)= 0.00260007 Iteration 3 RMS(Cart)= 0.00024784 RMS(Int)= 0.00269351 Iteration 4 RMS(Cart)= 0.00005528 RMS(Int)= 0.00271641 Iteration 5 RMS(Cart)= 0.00001233 RMS(Int)= 0.00272161 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.00272277 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00272304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097381 0.000065 -3.186863 2 8 0 -0.288699 -0.000061 3.362343 3 1 0 0.501404 -0.000048 2.799898 4 1 0 -1.019339 0.000043 2.732920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.552000 0.000000 3 H 6.016631 0.969849 0.000000 4 H 5.991147 0.964369 1.522217 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8164086 1.2975282 1.2936500 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5041397327 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.5035565651 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009199 0.000002 -0.011692 Rot= 1.000000 0.000000 0.000044 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354286554 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022724 0.000000032 0.000933055 2 8 0.004531373 0.000000572 -0.003878449 3 1 -0.004643922 -0.000000327 0.003056203 4 1 0.000135273 -0.000000277 -0.000110809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643922 RMS 0.002369666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005237030 RMS 0.002089992 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 137 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13923 R2 0.02528 0.05213 R3 0.34252 0.10893 1.69435 R4 0.00458 -0.00532 -0.00332 0.55423 A1 0.04994 -0.00596 0.10394 0.01647 0.10840 A2 -0.07255 0.01402 -0.33357 -0.00747 -0.04138 A3 -0.00330 -0.00149 -0.00372 0.00083 0.00054 A2 A3 A2 0.12403 A3 -0.00100 0.02530 ITU= 0 Eigenvalues --- 0.01687 0.02529 0.09999 0.55483 1.71337 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64470365D-05 EMin= 1.68694930D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02098573 RMS(Int)= 0.00026312 Iteration 2 RMS(Cart)= 0.00024996 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001888 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.38149 -0.00146 0.00000 0.00000 0.00000 12.38149 R2 11.36978 0.00052 0.00000 0.04155 0.04158 11.41136 R3 1.83275 -0.00524 0.00000 -0.01042 -0.01040 1.82235 R4 1.82239 -0.00003 0.00000 -0.00005 -0.00005 1.82235 A1 1.81184 -0.00031 0.00000 0.00027 0.00027 1.81210 A2 2.08975 0.00082 0.00000 -0.02389 -0.02385 2.06590 A3 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004985 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.037973 0.001800 NO RMS Displacement 0.020960 0.001200 NO Predicted change in Energy=-2.827203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.102781 0.000065 -3.188099 2 8 0 -0.294428 -0.000063 3.361098 3 1 0 0.503800 -0.000047 2.819992 4 1 0 -1.010607 0.000044 2.715306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.552000 0.000000 3 H 6.038634 0.964346 0.000000 4 H 5.972799 0.964344 1.518020 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.5376989 1.2974418 1.2935882 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5296840014 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.5291008439 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008322 -0.000001 -0.001886 Rot= 1.000000 -0.000000 -0.000049 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354314951 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020963 0.000000036 0.000932462 2 8 0.000198488 0.000000559 -0.000991268 3 1 -0.000182221 -0.000000289 0.000062701 4 1 0.000004696 -0.000000305 -0.000003894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991268 RMS 0.000400948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725306 RMS 0.000319423 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 137 out of 251 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= -2.84D-05 DEPred=-2.83D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 3.3498D-01 1.4715D-01 Trust test= 1.00D+00 RLast= 4.90D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13823 R2 0.02544 0.05274 R3 0.33681 0.10899 1.66314 R4 0.00454 -0.00531 -0.00353 0.55423 A1 0.04958 -0.00595 0.10198 0.01646 0.10828 A2 -0.07137 0.01403 -0.32714 -0.00743 -0.04098 A3 -0.00329 -0.00150 -0.00367 0.00083 0.00054 A2 A3 A2 0.12270 A3 -0.00101 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01727 0.02529 0.10003 0.55483 1.68906 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.80275724D-08 EMin= 1.72672156D-02 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00027188 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.38149 -0.00073 0.00000 0.00000 0.00000 12.38149 R2 11.41136 -0.00021 0.00007 -0.00055 -0.00048 11.41089 R3 1.82235 -0.00030 -0.00002 -0.00000 -0.00002 1.82233 R4 1.82235 -0.00000 -0.00000 -0.00000 -0.00000 1.82234 A1 1.81210 -0.00001 0.00000 0.00002 0.00002 1.81212 A2 2.06590 -0.00023 -0.00004 0.00037 0.00033 2.06623 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.415080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.552 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0386 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8257 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.3676 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243429 RMS(Int)= 0.01077738 Iteration 2 RMS(Cart)= 0.00012174 RMS(Int)= 0.01077663 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077663 Iteration 1 RMS(Cart)= 0.00499219 RMS(Int)= 0.00240213 Iteration 2 RMS(Cart)= 0.00111271 RMS(Int)= 0.00260207 Iteration 3 RMS(Cart)= 0.00024824 RMS(Int)= 0.00269567 Iteration 4 RMS(Cart)= 0.00005539 RMS(Int)= 0.00271862 Iteration 5 RMS(Cart)= 0.00001236 RMS(Int)= 0.00272383 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.00272500 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00272526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.096459 0.000066 -3.210897 2 8 0 -0.288514 -0.000061 3.370301 3 1 0 0.500968 -0.000048 2.806992 4 1 0 -1.020011 0.000043 2.741901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.584000 0.000000 3 H 6.047472 0.969844 0.000000 4 H 6.024015 0.964351 1.522371 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7252976 1.2848346 1.2810310 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.4675690024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.4669861297 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009178 0.000002 -0.011702 Rot= 1.000000 0.000000 0.000041 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354230594 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022477 0.000000032 0.000917898 2 8 0.004533293 0.000000563 -0.003871362 3 1 -0.004645114 -0.000000322 0.003065645 4 1 0.000134298 -0.000000273 -0.000112180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645114 RMS 0.002369724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005239213 RMS 0.002090484 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 138 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13823 R2 0.02544 0.05274 R3 0.33681 0.10899 1.66314 R4 0.00454 -0.00531 -0.00353 0.55423 A1 0.04958 -0.00595 0.10198 0.01646 0.10828 A2 -0.07137 0.01403 -0.32714 -0.00743 -0.04098 A3 -0.00329 -0.00150 -0.00367 0.00083 0.00054 A2 A3 A2 0.12270 A3 -0.00101 0.02530 ITU= 0 Eigenvalues --- 0.01719 0.02529 0.09999 0.55482 1.68120 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67074845D-05 EMin= 1.71922731D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02076350 RMS(Int)= 0.00025742 Iteration 2 RMS(Cart)= 0.00024481 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001808 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.44196 -0.00145 0.00000 0.00000 0.00000 12.44196 R2 11.42807 0.00052 0.00000 0.04112 0.04115 11.46922 R3 1.83274 -0.00524 0.00000 -0.01044 -0.01042 1.82232 R4 1.82236 -0.00003 0.00000 -0.00005 -0.00005 1.82231 A1 1.81212 -0.00031 0.00000 0.00026 0.00026 1.81238 A2 2.09159 0.00082 0.00000 -0.02361 -0.02357 2.06802 A3 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.037599 0.001800 NO RMS Displacement 0.020738 0.001200 NO Predicted change in Energy=-2.840234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101774 0.000066 -3.212121 2 8 0 -0.294166 -0.000063 3.369067 3 1 0 0.503313 -0.000047 2.826889 4 1 0 -1.011389 0.000044 2.724463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.584000 0.000000 3 H 6.069248 0.964329 0.000000 4 H 6.005866 0.964326 1.518161 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4338292 1.2847503 1.2809708 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.4931792957 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.4925964329 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008198 -0.000001 -0.001868 Rot= 1.000000 -0.000000 -0.000047 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354259120 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020706 0.000000035 0.000917283 2 8 0.000191062 0.000000548 -0.000973131 3 1 -0.000174967 -0.000000284 0.000059685 4 1 0.000004610 -0.000000299 -0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973131 RMS 0.000393651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713104 RMS 0.000313686 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 138 out of 251 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-05 DEPred=-2.84D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 3.3498D-01 1.4566D-01 Trust test= 1.00D+00 RLast= 4.86D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13727 R2 0.02558 0.05335 R3 0.33137 0.10897 1.63314 R4 0.00450 -0.00531 -0.00374 0.55423 A1 0.04924 -0.00595 0.10007 0.01645 0.10815 A2 -0.07025 0.01408 -0.32102 -0.00739 -0.04059 A3 -0.00329 -0.00150 -0.00363 0.00083 0.00054 A2 A3 A2 0.12146 A3 -0.00102 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01759 0.02529 0.10003 0.55482 1.65800 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.65290720D-08 EMin= 1.75899015D-02 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00026523 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.44196 -0.00071 0.00000 0.00000 0.00000 12.44196 R2 11.46922 -0.00020 0.00007 -0.00054 -0.00047 11.46875 R3 1.82232 -0.00029 -0.00002 -0.00000 -0.00002 1.82230 R4 1.82231 -0.00000 -0.00000 -0.00000 -0.00000 1.82231 A1 1.81238 -0.00001 0.00000 0.00001 0.00001 1.81240 A2 2.06802 -0.00023 -0.00004 0.00036 0.00032 2.06834 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.338466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.584 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0692 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8419 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.4887 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243638 RMS(Int)= 0.01078073 Iteration 2 RMS(Cart)= 0.00012184 RMS(Int)= 0.01077998 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01077998 Iteration 1 RMS(Cart)= 0.00499575 RMS(Int)= 0.00240438 Iteration 2 RMS(Cart)= 0.00111420 RMS(Int)= 0.00260460 Iteration 3 RMS(Cart)= 0.00024873 RMS(Int)= 0.00269839 Iteration 4 RMS(Cart)= 0.00005554 RMS(Int)= 0.00272139 Iteration 5 RMS(Cart)= 0.00001240 RMS(Int)= 0.00272663 Iteration 6 RMS(Cart)= 0.00000277 RMS(Int)= 0.00272780 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00272807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.095479 0.000066 -3.234927 2 8 0 -0.288248 -0.000061 3.378264 3 1 0 0.500468 -0.000048 2.813886 4 1 0 -1.020758 0.000043 2.751074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.616000 0.000000 3 H 6.078099 0.969843 0.000000 4 H 6.057091 0.964333 1.522522 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6356832 1.2723264 1.2685956 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.4313504754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.4307678868 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009158 0.000002 -0.011714 Rot= 1.000000 0.000000 0.000039 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354175523 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022284 0.000000031 0.000903224 2 8 0.004535459 0.000000550 -0.003866928 3 1 -0.004646577 -0.000000314 0.003077345 4 1 0.000133402 -0.000000267 -0.000113640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646577 RMS 0.002370500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005242434 RMS 0.002091503 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 139 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13727 R2 0.02558 0.05335 R3 0.33137 0.10897 1.63314 R4 0.00450 -0.00531 -0.00374 0.55423 A1 0.04924 -0.00595 0.10007 0.01645 0.10815 A2 -0.07025 0.01408 -0.32102 -0.00739 -0.04059 A3 -0.00329 -0.00150 -0.00363 0.00083 0.00054 A2 A3 A2 0.12146 A3 -0.00102 0.02530 ITU= 0 Eigenvalues --- 0.01751 0.02529 0.09998 0.55482 1.65022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.70259318D-05 EMin= 1.75134325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02056429 RMS(Int)= 0.00025235 Iteration 2 RMS(Cart)= 0.00024025 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001737 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.50243 -0.00144 0.00000 0.00000 0.00000 12.50243 R2 11.48594 0.00053 0.00000 0.04073 0.04076 11.52670 R3 1.83274 -0.00524 0.00000 -0.01047 -0.01045 1.82229 R4 1.82233 -0.00003 0.00000 -0.00005 -0.00005 1.82228 A1 1.81240 -0.00032 0.00000 0.00025 0.00025 1.81266 A2 2.09369 0.00083 0.00000 -0.02335 -0.02331 2.07037 A3 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.037261 0.001800 NO RMS Displacement 0.020540 0.001200 NO Predicted change in Energy=-2.856168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.100715 0.000066 -3.236138 2 8 0 -0.293830 -0.000062 3.377043 3 1 0 0.502770 -0.000047 2.833604 4 1 0 -1.012240 0.000043 2.733789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.616000 0.000000 3 H 6.099669 0.964312 0.000000 4 H 6.039115 0.964307 1.518295 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3316500 1.2722444 1.2685372 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.4570406104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.4564580316 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008085 -0.000001 -0.001847 Rot= 1.000000 -0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354204209 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020516 0.000000033 0.000902556 2 8 0.000182593 0.000000534 -0.000955546 3 1 -0.000166264 -0.000000277 0.000056579 4 1 0.000004187 -0.000000291 -0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955546 RMS 0.000386470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701275 RMS 0.000308004 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 139 out of 251 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= -2.87D-05 DEPred=-2.86D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 3.3498D-01 1.4432D-01 Trust test= 1.00D+00 RLast= 4.81D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13636 R2 0.02569 0.05396 R3 0.32621 0.10887 1.60464 R4 0.00447 -0.00531 -0.00392 0.55423 A1 0.04891 -0.00595 0.09828 0.01644 0.10804 A2 -0.06919 0.01414 -0.31524 -0.00735 -0.04022 A3 -0.00328 -0.00151 -0.00359 0.00083 0.00055 A2 A3 A2 0.12029 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01791 0.02529 0.10002 0.55482 1.62843 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.46631045D-08 EMin= 1.79078138D-02 Quartic linear search produced a step of 0.00156. Iteration 1 RMS(Cart)= 0.00025903 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.50243 -0.00070 0.00000 0.00000 0.00000 12.50243 R2 11.52670 -0.00020 0.00006 -0.00052 -0.00045 11.52625 R3 1.82229 -0.00028 -0.00002 -0.00000 -0.00002 1.82227 R4 1.82228 -0.00000 -0.00000 -0.00000 -0.00000 1.82227 A1 1.81266 -0.00001 0.00000 0.00002 0.00002 1.81267 A2 2.07037 -0.00023 -0.00004 0.00035 0.00031 2.07069 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.243315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.616 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0997 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8575 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.6237 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243792 RMS(Int)= 0.01078470 Iteration 2 RMS(Cart)= 0.00012194 RMS(Int)= 0.01078394 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01078394 Iteration 1 RMS(Cart)= 0.00499975 RMS(Int)= 0.00240706 Iteration 2 RMS(Cart)= 0.00111592 RMS(Int)= 0.00260760 Iteration 3 RMS(Cart)= 0.00024930 RMS(Int)= 0.00270161 Iteration 4 RMS(Cart)= 0.00005571 RMS(Int)= 0.00272469 Iteration 5 RMS(Cart)= 0.00001245 RMS(Int)= 0.00272994 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00273112 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00273139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.094446 0.000066 -3.258953 2 8 0 -0.287908 -0.000060 3.386231 3 1 0 0.499910 -0.000049 2.820600 4 1 0 -1.021572 0.000042 2.760419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.648000 0.000000 3 H 6.108537 0.969843 0.000000 4 H 6.090354 0.964315 1.522672 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5477277 1.2600001 1.2563404 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3954796483 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3948973334 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009137 0.000002 -0.011729 Rot= 1.000000 0.000000 0.000037 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354121314 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022134 0.000000030 0.000888993 2 8 0.004537750 0.000000532 -0.003864765 3 1 -0.004648273 -0.000000303 0.003091016 4 1 0.000132657 -0.000000259 -0.000115244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648273 RMS 0.002371885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005246531 RMS 0.002092980 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 140 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13636 R2 0.02569 0.05396 R3 0.32621 0.10887 1.60464 R4 0.00447 -0.00531 -0.00392 0.55423 A1 0.04891 -0.00595 0.09828 0.01644 0.10804 A2 -0.06919 0.01414 -0.31524 -0.00735 -0.04022 A3 -0.00328 -0.00151 -0.00359 0.00083 0.00055 A2 A3 A2 0.12029 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01783 0.02529 0.09998 0.55482 1.62074 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.73975361D-05 EMin= 1.78297582D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02038739 RMS(Int)= 0.00024789 Iteration 2 RMS(Cart)= 0.00023624 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001675 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.56290 -0.00143 0.00000 0.00000 0.00000 12.56290 R2 11.54346 0.00054 0.00000 0.04038 0.04041 11.58387 R3 1.83274 -0.00525 0.00000 -0.01050 -0.01049 1.82225 R4 1.82229 -0.00003 0.00000 -0.00005 -0.00005 1.82224 A1 1.81268 -0.00032 0.00000 0.00024 0.00024 1.81292 A2 2.09603 0.00084 0.00000 -0.02312 -0.02308 2.07295 A3 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14150 Item Value Threshold Converged? Maximum Force 0.004997 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.036962 0.001800 NO RMS Displacement 0.020363 0.001200 NO Predicted change in Energy=-2.874765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.099611 0.000066 -3.260152 2 8 0 -0.293428 -0.000062 3.385022 3 1 0 0.502176 -0.000048 2.840159 4 1 0 -1.013153 0.000043 2.743267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.648000 0.000000 3 H 6.129922 0.964294 0.000000 4 H 6.072528 0.964289 1.518424 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2301636 1.2599203 1.2562836 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.4212612343 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.4206789290 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007983 -0.000001 -0.001827 Rot= 1.000000 -0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354150185 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020382 0.000000032 0.000888249 2 8 0.000172986 0.000000516 -0.000937963 3 1 -0.000156474 -0.000000268 0.000053063 4 1 0.000003870 -0.000000281 -0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937963 RMS 0.000379301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689809 RMS 0.000302396 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 140 out of 251 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= -2.89D-05 DEPred=-2.87D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 3.3498D-01 1.4312D-01 Trust test= 1.00D+00 RLast= 4.77D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13552 R2 0.02578 0.05455 R3 0.32139 0.10871 1.57787 R4 0.00444 -0.00530 -0.00408 0.55422 A1 0.04861 -0.00595 0.09661 0.01643 0.10794 A2 -0.06822 0.01422 -0.30987 -0.00732 -0.03989 A3 -0.00327 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.11921 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.02529 0.10002 0.55482 1.60061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.24514768D-08 EMin= 1.82173265D-02 Quartic linear search produced a step of 0.00143. Iteration 1 RMS(Cart)= 0.00024940 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.56290 -0.00069 0.00000 0.00000 0.00000 12.56290 R2 11.58387 -0.00020 0.00006 -0.00049 -0.00043 11.58344 R3 1.82225 -0.00027 -0.00002 -0.00000 -0.00002 1.82223 R4 1.82224 -0.00000 -0.00000 -0.00000 -0.00000 1.82224 A1 1.81292 -0.00001 0.00000 0.00002 0.00002 1.81294 A2 2.07295 -0.00023 -0.00003 0.00033 0.00030 2.07325 A3 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.130800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.648 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1299 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8727 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.771 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243894 RMS(Int)= 0.01078922 Iteration 2 RMS(Cart)= 0.00012203 RMS(Int)= 0.01078846 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01078846 Iteration 1 RMS(Cart)= 0.00500414 RMS(Int)= 0.00241010 Iteration 2 RMS(Cart)= 0.00111784 RMS(Int)= 0.00261101 Iteration 3 RMS(Cart)= 0.00024994 RMS(Int)= 0.00270528 Iteration 4 RMS(Cart)= 0.00005590 RMS(Int)= 0.00272844 Iteration 5 RMS(Cart)= 0.00001250 RMS(Int)= 0.00273372 Iteration 6 RMS(Cart)= 0.00000280 RMS(Int)= 0.00273491 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00273517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.093369 0.000067 -3.282977 2 8 0 -0.287504 -0.000060 3.394202 3 1 0 0.499299 -0.000049 2.827158 4 1 0 -1.022442 0.000042 2.769914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.680000 0.000000 3 H 6.138811 0.969845 0.000000 4 H 6.123778 0.964297 1.522817 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4628962 1.2478520 1.2442617 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3599526258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3593705747 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009115 0.000002 -0.011744 Rot= 1.000000 0.000000 0.000035 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354067940 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022021 0.000000028 0.000875133 2 8 0.004540190 0.000000509 -0.003864948 3 1 -0.004649951 -0.000000288 0.003106622 4 1 0.000131782 -0.000000249 -0.000116806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649951 RMS 0.002373845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251340 RMS 0.002094827 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 141 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13552 R2 0.02578 0.05455 R3 0.32139 0.10871 1.57787 R4 0.00444 -0.00530 -0.00408 0.55422 A1 0.04861 -0.00595 0.09661 0.01643 0.10794 A2 -0.06822 0.01422 -0.30987 -0.00732 -0.03989 A3 -0.00327 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.11921 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01814 0.02529 0.09997 0.55482 1.59299 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.78119079D-05 EMin= 1.81376335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02023092 RMS(Int)= 0.00024397 Iteration 2 RMS(Cart)= 0.00023273 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001622 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.62337 -0.00143 0.00000 0.00000 0.00000 12.62337 R2 11.60067 0.00055 0.00000 0.04007 0.04010 11.64077 R3 1.83274 -0.00525 0.00000 -0.01054 -0.01052 1.82222 R4 1.82226 -0.00002 0.00000 -0.00005 -0.00005 1.82221 A1 1.81294 -0.00032 0.00000 0.00024 0.00024 1.81318 A2 2.09858 0.00084 0.00000 -0.02292 -0.02288 2.07570 A3 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 Item Value Threshold Converged? Maximum Force 0.005002 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.036698 0.001800 NO RMS Displacement 0.020208 0.001200 NO Predicted change in Energy=-2.895506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.098468 0.000067 -3.284162 2 8 0 -0.292970 -0.000061 3.393005 3 1 0 0.501539 -0.000048 2.846577 4 1 0 -1.014117 0.000042 2.752876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.680000 0.000000 3 H 6.160031 0.964276 0.000000 4 H 6.106083 0.964271 1.518550 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1297832 1.2477745 1.2442066 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3858342873 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3852522456 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007890 -0.000001 -0.001807 Rot= 1.000000 -0.000000 -0.000043 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354097020 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020289 0.000000030 0.000874338 2 8 0.000162588 0.000000495 -0.000920427 3 1 -0.000145959 -0.000000257 0.000049278 4 1 0.000003660 -0.000000269 -0.000003189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920427 RMS 0.000372185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678722 RMS 0.000296911 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 141 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-05 DEPred=-2.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 3.3498D-01 1.4206D-01 Trust test= 1.00D+00 RLast= 4.74D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13475 R2 0.02585 0.05513 R3 0.31695 0.10849 1.55301 R4 0.00442 -0.00530 -0.00424 0.55422 A1 0.04833 -0.00596 0.09504 0.01642 0.10784 A2 -0.06732 0.01432 -0.30492 -0.00728 -0.03958 A3 -0.00327 -0.00152 -0.00352 0.00083 0.00055 A2 A3 A2 0.11824 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01851 0.02529 0.10001 0.55482 1.57473 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99764376D-08 EMin= 1.85142986D-02 Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.00023536 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.62337 -0.00068 0.00000 0.00000 0.00000 12.62337 R2 11.64077 -0.00019 0.00005 -0.00046 -0.00041 11.64036 R3 1.82222 -0.00026 -0.00001 -0.00000 -0.00002 1.82220 R4 1.82221 -0.00000 -0.00000 -0.00000 -0.00000 1.82221 A1 1.81318 -0.00001 0.00000 0.00002 0.00002 1.81320 A2 2.07570 -0.00023 -0.00003 0.00031 0.00028 2.07598 A3 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.005310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.68 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.16 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.8876 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 118.9288 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243950 RMS(Int)= 0.01079421 Iteration 2 RMS(Cart)= 0.00012211 RMS(Int)= 0.01079345 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01079345 Iteration 1 RMS(Cart)= 0.00500886 RMS(Int)= 0.00241346 Iteration 2 RMS(Cart)= 0.00111993 RMS(Int)= 0.00261478 Iteration 3 RMS(Cart)= 0.00025064 RMS(Int)= 0.00270933 Iteration 4 RMS(Cart)= 0.00005611 RMS(Int)= 0.00273259 Iteration 5 RMS(Cart)= 0.00001256 RMS(Int)= 0.00273789 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00273909 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00273935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.092253 0.000067 -3.306997 2 8 0 -0.287047 -0.000059 3.402175 3 1 0 0.498642 -0.000050 2.833582 4 1 0 -1.023358 0.000041 2.779537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.712000 0.000000 3 H 6.168944 0.969848 0.000000 4 H 6.157341 0.964279 1.522959 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.3816808 1.2358787 1.2323563 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3247649295 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3241831326 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009090 0.000002 -0.011760 Rot= 1.000000 0.000000 0.000033 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354015382 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021937 0.000000026 0.000861571 2 8 0.004542738 0.000000481 -0.003867279 3 1 -0.004651548 -0.000000269 0.003123935 4 1 0.000130747 -0.000000238 -0.000118228 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651548 RMS 0.002376307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005256743 RMS 0.002096978 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 142 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13475 R2 0.02585 0.05513 R3 0.31695 0.10849 1.55301 R4 0.00442 -0.00530 -0.00424 0.55422 A1 0.04833 -0.00596 0.09504 0.01642 0.10784 A2 -0.06732 0.01432 -0.30492 -0.00728 -0.03958 A3 -0.00327 -0.00152 -0.00352 0.00083 0.00055 A2 A3 A2 0.11824 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01843 0.02529 0.09997 0.55482 1.56718 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82594863D-05 EMin= 1.84329212D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02009554 RMS(Int)= 0.00024061 Iteration 2 RMS(Cart)= 0.00022973 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.68384 -0.00142 0.00000 0.00000 0.00000 12.68384 R2 11.65761 0.00055 0.00000 0.03980 0.03983 11.69744 R3 1.83275 -0.00526 0.00000 -0.01058 -0.01056 1.82218 R4 1.82222 -0.00002 0.00000 -0.00005 -0.00005 1.82217 A1 1.81320 -0.00032 0.00000 0.00023 0.00023 1.81343 A2 2.10131 0.00085 0.00000 -0.02274 -0.02271 2.07860 A3 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 Item Value Threshold Converged? Maximum Force 0.005007 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.036471 0.001800 NO RMS Displacement 0.020073 0.001200 NO Predicted change in Energy=-2.917911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097292 0.000067 -3.308171 2 8 0 -0.292465 -0.000060 3.400991 3 1 0 0.500863 -0.000049 2.852881 4 1 0 -1.015123 0.000041 2.762595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.712000 0.000000 3 H 6.190020 0.964258 0.000000 4 H 6.139756 0.964253 1.518672 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0315999 1.2358034 1.2323028 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3507535970 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3501718093 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007807 -0.000001 -0.001788 Rot= 1.000000 -0.000000 -0.000041 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.354044687 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020227 0.000000028 0.000860774 2 8 0.000151717 0.000000472 -0.000903194 3 1 -0.000134884 -0.000000244 0.000045424 4 1 0.000003393 -0.000000255 -0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903194 RMS 0.000365194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667955 RMS 0.000291556 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 142 out of 251 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= -2.93D-05 DEPred=-2.92D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 3.3498D-01 1.4115D-01 Trust test= 1.00D+00 RLast= 4.70D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13404 R2 0.02589 0.05569 R3 0.31290 0.10822 1.53018 R4 0.00439 -0.00530 -0.00437 0.55422 A1 0.04808 -0.00598 0.09359 0.01641 0.10775 A2 -0.06652 0.01444 -0.30044 -0.00726 -0.03929 A3 -0.00326 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.11736 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01880 0.02529 0.10001 0.55482 1.55092 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74108243D-08 EMin= 1.87956617D-02 Quartic linear search produced a step of 0.00125. Iteration 1 RMS(Cart)= 0.00021972 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.68384 -0.00067 0.00000 0.00000 0.00000 12.68384 R2 11.69744 -0.00019 0.00005 -0.00043 -0.00038 11.69706 R3 1.82218 -0.00025 -0.00001 -0.00000 -0.00002 1.82217 R4 1.82217 -0.00000 -0.00000 -0.00000 -0.00000 1.82217 A1 1.81343 -0.00001 0.00000 0.00001 0.00001 1.81345 A2 2.07860 -0.00023 -0.00003 0.00029 0.00027 2.07887 A3 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-8.753534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.712 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.19 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9021 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.0953 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243964 RMS(Int)= 0.01079960 Iteration 2 RMS(Cart)= 0.00012219 RMS(Int)= 0.01079885 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01079885 Iteration 1 RMS(Cart)= 0.00501386 RMS(Int)= 0.00241709 Iteration 2 RMS(Cart)= 0.00112218 RMS(Int)= 0.00261886 Iteration 3 RMS(Cart)= 0.00025140 RMS(Int)= 0.00271372 Iteration 4 RMS(Cart)= 0.00005633 RMS(Int)= 0.00273708 Iteration 5 RMS(Cart)= 0.00001262 RMS(Int)= 0.00274241 Iteration 6 RMS(Cart)= 0.00000283 RMS(Int)= 0.00274361 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00274388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.091105 0.000068 -3.331016 2 8 0 -0.286543 -0.000058 3.410151 3 1 0 0.497945 -0.000050 2.839894 4 1 0 -1.024312 0.000040 2.789268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.744000 0.000000 3 H 6.198961 0.969853 0.000000 4 H 6.191022 0.964261 1.523099 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.3037015 1.2240769 1.2206207 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2899109341 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2893293823 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009064 0.000002 -0.011777 Rot= 1.000000 0.000000 0.000031 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353963617 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021877 0.000000024 0.000848265 2 8 0.004545527 0.000000448 -0.003871405 3 1 -0.004653335 -0.000000247 0.003142708 4 1 0.000129686 -0.000000225 -0.000119568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653335 RMS 0.002379266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005262866 RMS 0.002099477 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 143 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13404 R2 0.02589 0.05569 R3 0.31290 0.10822 1.53018 R4 0.00439 -0.00530 -0.00437 0.55422 A1 0.04808 -0.00598 0.09359 0.01641 0.10775 A2 -0.06652 0.01444 -0.30044 -0.00726 -0.03929 A3 -0.00326 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.11736 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01871 0.02529 0.09996 0.55482 1.54342 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.87351746D-05 EMin= 1.87125701D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01998202 RMS(Int)= 0.00023781 Iteration 2 RMS(Cart)= 0.00022725 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001541 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.74431 -0.00142 0.00000 0.00000 0.00000 12.74431 R2 11.71434 0.00056 0.00000 0.03957 0.03960 11.75394 R3 1.83276 -0.00526 0.00000 -0.01062 -0.01061 1.82215 R4 1.82219 -0.00002 0.00000 -0.00005 -0.00005 1.82214 A1 1.81345 -0.00032 0.00000 0.00023 0.00023 1.81368 A2 2.10419 0.00086 0.00000 -0.02260 -0.02256 2.08163 A3 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14151 Item Value Threshold Converged? Maximum Force 0.005013 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.036281 0.001800 NO RMS Displacement 0.019959 0.001200 NO Predicted change in Energy=-2.941727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.096091 0.000068 -3.332178 2 8 0 -0.291921 -0.000058 3.408979 3 1 0 0.500155 -0.000050 2.859093 4 1 0 -1.016160 0.000041 2.772403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.744000 0.000000 3 H 6.219915 0.964240 0.000000 4 H 6.173527 0.964235 1.518791 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.9359542 1.2240037 1.2205688 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.3160123554 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.3154308127 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007734 -0.000000 -0.001769 Rot= 1.000000 -0.000000 -0.000040 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353993161 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020187 0.000000026 0.000847486 2 8 0.000140726 0.000000446 -0.000886386 3 1 -0.000123591 -0.000000231 0.000041666 4 1 0.000003051 -0.000000241 -0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886386 RMS 0.000358371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657454 RMS 0.000286344 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 143 out of 251 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= -2.95D-05 DEPred=-2.94D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 3.3498D-01 1.4037D-01 Trust test= 1.00D+00 RLast= 4.68D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13341 R2 0.02592 0.05622 R3 0.30925 0.10791 1.50943 R4 0.00437 -0.00529 -0.00450 0.55422 A1 0.04785 -0.00599 0.09227 0.01640 0.10766 A2 -0.06580 0.01456 -0.29641 -0.00723 -0.03903 A3 -0.00326 -0.00153 -0.00346 0.00083 0.00056 A2 A3 A2 0.11659 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01906 0.02529 0.10000 0.55482 1.52921 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48845353D-08 EMin= 1.90589050D-02 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00020326 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.74431 -0.00066 0.00000 0.00000 0.00000 12.74431 R2 11.75394 -0.00019 0.00005 -0.00040 -0.00035 11.75358 R3 1.82215 -0.00023 -0.00001 -0.00000 -0.00001 1.82214 R4 1.82214 -0.00000 -0.00000 -0.00000 -0.00000 1.82214 A1 1.81368 -0.00001 0.00000 0.00001 0.00001 1.81369 A2 2.08163 -0.00023 -0.00003 0.00027 0.00025 2.08188 A3 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-7.475018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.744 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2199 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9162 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.2688 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243944 RMS(Int)= 0.01080533 Iteration 2 RMS(Cart)= 0.00012227 RMS(Int)= 0.01080458 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01080458 Iteration 1 RMS(Cart)= 0.00501909 RMS(Int)= 0.00242096 Iteration 2 RMS(Cart)= 0.00112454 RMS(Int)= 0.00262319 Iteration 3 RMS(Cart)= 0.00025220 RMS(Int)= 0.00271838 Iteration 4 RMS(Cart)= 0.00005657 RMS(Int)= 0.00274185 Iteration 5 RMS(Cart)= 0.00001269 RMS(Int)= 0.00274721 Iteration 6 RMS(Cart)= 0.00000285 RMS(Int)= 0.00274842 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00274869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.089931 0.000068 -3.355035 2 8 0 -0.286003 -0.000056 3.418128 3 1 0 0.497214 -0.000051 2.846115 4 1 0 -1.025296 0.000040 2.799088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.776000 0.000000 3 H 6.228885 0.969859 0.000000 4 H 6.224800 0.964243 1.523237 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2288250 1.2124432 1.2090517 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2553855809 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2548042653 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009039 0.000002 -0.011795 Rot= 1.000000 0.000000 0.000030 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353912630 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021837 0.000000022 0.000835191 2 8 0.004548673 0.000000412 -0.003877037 3 1 -0.004655490 -0.000000223 0.003162738 4 1 0.000128654 -0.000000212 -0.000120891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655490 RMS 0.002382707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269773 RMS 0.002102342 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 144 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13341 R2 0.02592 0.05622 R3 0.30925 0.10791 1.50943 R4 0.00437 -0.00529 -0.00450 0.55422 A1 0.04785 -0.00599 0.09227 0.01640 0.10766 A2 -0.06580 0.01456 -0.29641 -0.00723 -0.03903 A3 -0.00326 -0.00153 -0.00346 0.00083 0.00056 A2 A3 A2 0.11659 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01897 0.02529 0.09996 0.55482 1.52177 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.92370087D-05 EMin= 1.89740940D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01989077 RMS(Int)= 0.00023556 Iteration 2 RMS(Cart)= 0.00022528 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001513 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.80478 -0.00141 0.00000 0.00000 0.00000 12.80478 R2 11.77089 0.00057 0.00000 0.03938 0.03941 11.81029 R3 1.83277 -0.00527 0.00000 -0.01067 -0.01065 1.82212 R4 1.82216 -0.00002 0.00000 -0.00005 -0.00005 1.82211 A1 1.81370 -0.00032 0.00000 0.00022 0.00022 1.81392 A2 2.10719 0.00086 0.00000 -0.02247 -0.02244 2.08475 A3 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 Item Value Threshold Converged? Maximum Force 0.005020 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.036129 0.001800 NO RMS Displacement 0.019868 0.001200 NO Predicted change in Energy=-2.966855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.094869 0.000068 -3.356184 2 8 0 -0.291349 -0.000057 3.416967 3 1 0 0.499421 -0.000051 2.865234 4 1 0 -1.017219 0.000040 2.782280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.776000 0.000000 3 H 6.249738 0.964223 0.000000 4 H 6.207372 0.964218 1.518908 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.8429458 1.2123721 1.2090014 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2816048975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2810235908 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007672 -0.000000 -0.001750 Rot= 1.000000 -0.000000 -0.000038 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353942428 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020160 0.000000023 0.000834355 2 8 0.000129729 0.000000418 -0.000869939 3 1 -0.000112235 -0.000000217 0.000038091 4 1 0.000002666 -0.000000225 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869939 RMS 0.000351691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647173 RMS 0.000281270 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 144 out of 251 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= -2.98D-05 DEPred=-2.97D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 3.3498D-01 1.3975D-01 Trust test= 1.00D+00 RLast= 4.66D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13286 R2 0.02593 0.05672 R3 0.30600 0.10759 1.49079 R4 0.00436 -0.00529 -0.00460 0.55422 A1 0.04764 -0.00601 0.09109 0.01639 0.10759 A2 -0.06517 0.01470 -0.29284 -0.00721 -0.03881 A3 -0.00325 -0.00153 -0.00343 0.00083 0.00056 A2 A3 A2 0.11592 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01930 0.02529 0.10000 0.55482 1.50967 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23973628D-08 EMin= 1.93003991D-02 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00018424 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.80478 -0.00065 0.00000 0.00000 0.00000 12.80478 R2 11.81029 -0.00019 0.00005 -0.00037 -0.00032 11.80997 R3 1.82212 -0.00022 -0.00001 -0.00000 -0.00001 1.82210 R4 1.82211 -0.00000 -0.00000 -0.00000 -0.00000 1.82211 A1 1.81392 -0.00001 0.00000 0.00001 0.00001 1.81394 A2 2.08475 -0.00023 -0.00003 0.00025 0.00022 2.08498 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-6.220065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.776 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2497 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9301 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.4476 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243893 RMS(Int)= 0.01081132 Iteration 2 RMS(Cart)= 0.00012234 RMS(Int)= 0.01081056 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01081056 Iteration 1 RMS(Cart)= 0.00502449 RMS(Int)= 0.00242500 Iteration 2 RMS(Cart)= 0.00112701 RMS(Int)= 0.00262773 Iteration 3 RMS(Cart)= 0.00025303 RMS(Int)= 0.00272326 Iteration 4 RMS(Cart)= 0.00005682 RMS(Int)= 0.00274684 Iteration 5 RMS(Cart)= 0.00001276 RMS(Int)= 0.00275224 Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00275345 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00275373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.088738 0.000068 -3.379053 2 8 0 -0.285434 -0.000055 3.426105 3 1 0 0.496457 -0.000052 2.852269 4 1 0 -1.026301 0.000039 2.808976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.808000 0.000000 3 H 6.258740 0.969867 0.000000 4 H 6.258653 0.964225 1.523374 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1573065 1.2009744 1.1976461 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2211862817 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2206051940 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.009012 0.000002 -0.011814 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353862411 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021811 0.000000020 0.000822288 2 8 0.004551891 0.000000374 -0.003883732 3 1 -0.004657723 -0.000000196 0.003183699 4 1 0.000127643 -0.000000198 -0.000122255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657723 RMS 0.002386442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005277079 RMS 0.002105417 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 145 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13286 R2 0.02593 0.05672 R3 0.30600 0.10759 1.49079 R4 0.00436 -0.00529 -0.00460 0.55422 A1 0.04764 -0.00601 0.09109 0.01639 0.10759 A2 -0.06517 0.01470 -0.29284 -0.00721 -0.03881 A3 -0.00325 -0.00153 -0.00343 0.00083 0.00056 A2 A3 A2 0.11592 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01921 0.02529 0.09995 0.55482 1.50226 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.97685669D-05 EMin= 1.92138940D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01982521 RMS(Int)= 0.00023395 Iteration 2 RMS(Cart)= 0.00022390 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001494 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.86526 -0.00141 0.00000 0.00000 0.00000 12.86526 R2 11.82731 0.00058 0.00000 0.03924 0.03926 11.86657 R3 1.83278 -0.00528 0.00000 -0.01071 -0.01070 1.82208 R4 1.82212 -0.00002 0.00000 -0.00005 -0.00005 1.82207 A1 1.81394 -0.00032 0.00000 0.00022 0.00022 1.81416 A2 2.11028 0.00087 0.00000 -0.02238 -0.02235 2.08793 A3 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 Item Value Threshold Converged? Maximum Force 0.005026 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.036021 0.001800 NO RMS Displacement 0.019803 0.001200 NO Predicted change in Energy=-2.993478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.093635 0.000069 -3.380191 2 8 0 -0.290757 -0.000055 3.424955 3 1 0 0.498668 -0.000052 2.871330 4 1 0 -1.018291 0.000039 2.792202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.808000 0.000000 3 H 6.279517 0.964205 0.000000 4 H 6.241268 0.964200 1.519021 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7534002 1.2009054 1.1975973 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2475298902 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2469488113 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007622 -0.000000 -0.001732 Rot= 1.000000 -0.000000 -0.000036 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353892471 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020152 0.000000021 0.000821530 2 8 0.000118037 0.000000390 -0.000853347 3 1 -0.000100201 -0.000000202 0.000033947 4 1 0.000002316 -0.000000209 -0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853347 RMS 0.000345043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636949 RMS 0.000276230 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 145 out of 251 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= -3.01D-05 DEPred=-2.99D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 3.3498D-01 1.3928D-01 Trust test= 1.00D+00 RLast= 4.64D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13238 R2 0.02593 0.05718 R3 0.30318 0.10724 1.47430 R4 0.00434 -0.00529 -0.00470 0.55422 A1 0.04746 -0.00603 0.09006 0.01639 0.10752 A2 -0.06462 0.01484 -0.28972 -0.00719 -0.03861 A3 -0.00325 -0.00153 -0.00340 0.00083 0.00056 A2 A3 A2 0.11534 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01952 0.02529 0.09999 0.55482 1.49230 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02038185D-08 EMin= 1.95237500D-02 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.00017131 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.86526 -0.00064 0.00000 0.00000 0.00000 12.86526 R2 11.86657 -0.00018 0.00004 -0.00033 -0.00029 11.86627 R3 1.82208 -0.00021 -0.00001 -0.00000 -0.00001 1.82207 R4 1.82207 -0.00000 -0.00000 -0.00000 -0.00000 1.82207 A1 1.81416 -0.00001 0.00000 0.00001 0.00001 1.81418 A2 2.08793 -0.00023 -0.00002 0.00023 0.00020 2.08814 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-5.099803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.808 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2795 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9438 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.6297 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243817 RMS(Int)= 0.01081750 Iteration 2 RMS(Cart)= 0.00012241 RMS(Int)= 0.01081674 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01081674 Iteration 1 RMS(Cart)= 0.00503002 RMS(Int)= 0.00242918 Iteration 2 RMS(Cart)= 0.00112954 RMS(Int)= 0.00263242 Iteration 3 RMS(Cart)= 0.00025389 RMS(Int)= 0.00272830 Iteration 4 RMS(Cart)= 0.00005708 RMS(Int)= 0.00275200 Iteration 5 RMS(Cart)= 0.00001283 RMS(Int)= 0.00275743 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00275866 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00275893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.087530 0.000069 -3.403072 2 8 0 -0.284846 -0.000053 3.434081 3 1 0 0.495679 -0.000053 2.858373 4 1 0 -1.027320 0.000038 2.818915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.840000 0.000000 3 H 6.288547 0.969876 0.000000 4 H 6.292561 0.964208 1.523510 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0888492 1.1896674 1.1864009 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1873045741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1867237061 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008987 0.000002 -0.011833 Rot= 1.000000 0.000000 0.000026 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353812936 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021809 0.000000018 0.000809710 2 8 0.004555951 0.000000335 -0.003891694 3 1 -0.004660842 -0.000000169 0.003205723 4 1 0.000126700 -0.000000183 -0.000123740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660842 RMS 0.002390773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005285549 RMS 0.002109000 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 146 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13238 R2 0.02593 0.05718 R3 0.30318 0.10724 1.47430 R4 0.00434 -0.00529 -0.00470 0.55422 A1 0.04746 -0.00603 0.09006 0.01639 0.10752 A2 -0.06462 0.01484 -0.28972 -0.00719 -0.03861 A3 -0.00325 -0.00153 -0.00340 0.00083 0.00056 A2 A3 A2 0.11534 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01944 0.02529 0.09995 0.55482 1.48493 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.03167856D-05 EMin= 1.94355628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01977870 RMS(Int)= 0.00023281 Iteration 2 RMS(Cart)= 0.00022296 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001482 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.92573 -0.00141 0.00000 0.00000 0.00000 12.92573 R2 11.88363 0.00059 0.00000 0.03913 0.03915 11.92278 R3 1.83280 -0.00529 0.00000 -0.01076 -0.01075 1.82205 R4 1.82209 -0.00002 0.00000 -0.00005 -0.00005 1.82204 A1 1.81418 -0.00032 0.00000 0.00021 0.00021 1.81439 A2 2.11343 0.00088 0.00000 -0.02232 -0.02228 2.09115 A3 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.035944 0.001800 NO RMS Displacement 0.019756 0.001200 NO Predicted change in Energy=-3.020939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.092392 0.000069 -3.404198 2 8 0 -0.290152 -0.000054 3.432943 3 1 0 0.497899 -0.000053 2.877394 4 1 0 -1.019370 0.000038 2.802158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.840000 0.000000 3 H 6.309266 0.964189 0.000000 4 H 6.275200 0.964183 1.519134 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6666291 1.1896004 1.1863536 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.2137723849 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.2131915256 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007581 -0.000000 -0.001713 Rot= 1.000000 -0.000000 -0.000035 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353843271 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020156 0.000000019 0.000808997 2 8 0.000107605 0.000000362 -0.000837760 3 1 -0.000089402 -0.000000187 0.000030560 4 1 0.000001953 -0.000000193 -0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837760 RMS 0.000338777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627127 RMS 0.000271491 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 146 out of 251 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= -3.03D-05 DEPred=-3.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.3498D-01 1.3894D-01 Trust test= 1.00D+00 RLast= 4.63D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13197 R2 0.02590 0.05760 R3 0.30073 0.10689 1.45978 R4 0.00433 -0.00528 -0.00479 0.55422 A1 0.04731 -0.00605 0.08916 0.01638 0.10747 A2 -0.06416 0.01498 -0.28702 -0.00718 -0.03844 A3 -0.00325 -0.00154 -0.00338 0.00083 0.00056 A2 A3 A2 0.11485 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01973 0.02529 0.09998 0.55482 1.47696 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97255610D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00015458 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.92573 -0.00063 0.00000 0.00000 0.00000 12.92573 R2 11.92278 -0.00018 0.00003 -0.00030 -0.00026 11.92252 R3 1.82205 -0.00020 -0.00001 -0.00000 -0.00001 1.82204 R4 1.82204 -0.00000 -0.00000 -0.00000 -0.00000 1.82204 A1 1.81439 -0.00000 0.00000 0.00002 0.00002 1.81441 A2 2.09115 -0.00023 -0.00002 0.00020 0.00018 2.09133 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-4.103211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.84 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3093 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9572 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.8141 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243721 RMS(Int)= 0.01082381 Iteration 2 RMS(Cart)= 0.00012248 RMS(Int)= 0.01082305 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01082305 Iteration 1 RMS(Cart)= 0.00503562 RMS(Int)= 0.00243345 Iteration 2 RMS(Cart)= 0.00113212 RMS(Int)= 0.00263721 Iteration 3 RMS(Cart)= 0.00025477 RMS(Int)= 0.00273346 Iteration 4 RMS(Cart)= 0.00005735 RMS(Int)= 0.00275727 Iteration 5 RMS(Cart)= 0.00001291 RMS(Int)= 0.00276274 Iteration 6 RMS(Cart)= 0.00000291 RMS(Int)= 0.00276397 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00276425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.086314 0.000069 -3.427091 2 8 0 -0.284245 -0.000052 3.442057 3 1 0 0.494886 -0.000054 2.864448 4 1 0 -1.028343 0.000037 2.828884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.872000 0.000000 3 H 6.318327 0.969886 0.000000 4 H 6.326503 0.964191 1.523644 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0239230 1.1785192 1.1753130 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1537386807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1531580247 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008961 0.000002 -0.011852 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353764190 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021818 0.000000016 0.000797400 2 8 0.004560427 0.000000295 -0.003900573 3 1 -0.004664375 -0.000000142 0.003228328 4 1 0.000125767 -0.000000169 -0.000125155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664375 RMS 0.002395452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294640 RMS 0.002112858 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 147 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13197 R2 0.02590 0.05760 R3 0.30073 0.10689 1.45978 R4 0.00433 -0.00528 -0.00479 0.55422 A1 0.04731 -0.00605 0.08916 0.01638 0.10747 A2 -0.06416 0.01498 -0.28702 -0.00718 -0.03844 A3 -0.00325 -0.00154 -0.00338 0.00083 0.00056 A2 A3 A2 0.11485 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01964 0.02529 0.09994 0.55482 1.46961 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.08680552D-05 EMin= 1.96357525D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01974817 RMS(Int)= 0.00023206 Iteration 2 RMS(Cart)= 0.00022237 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001476 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.98620 -0.00140 0.00000 0.00000 0.00000 12.98620 R2 11.93991 0.00060 0.00000 0.03905 0.03907 11.97898 R3 1.83282 -0.00529 0.00000 -0.01081 -0.01080 1.82202 R4 1.82206 -0.00002 0.00000 -0.00005 -0.00005 1.82201 A1 1.81442 -0.00032 0.00000 0.00021 0.00021 1.81463 A2 2.11662 0.00089 0.00000 -0.02227 -0.02224 2.09438 A3 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.005043 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.035896 0.001800 NO RMS Displacement 0.019725 0.001200 NO Predicted change in Energy=-3.048557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.091145 0.000070 -3.428206 2 8 0 -0.289542 -0.000052 3.440930 3 1 0 0.497121 -0.000054 2.883443 4 1 0 -1.020451 0.000037 2.812130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.872000 0.000000 3 H 6.339004 0.964173 0.000000 4 H 6.309152 0.964166 1.519246 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5822196 1.1784541 1.1752671 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1803301746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1797495272 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007547 -0.000000 -0.001696 Rot= 1.000000 -0.000000 -0.000033 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353794808 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020173 0.000000016 0.000796734 2 8 0.000097942 0.000000335 -0.000822528 3 1 -0.000079526 -0.000000173 0.000027496 4 1 0.000001758 -0.000000178 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822528 RMS 0.000332719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617675 RMS 0.000267000 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 147 out of 251 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= -3.06D-05 DEPred=-3.05D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 3.3498D-01 1.3871D-01 Trust test= 1.00D+00 RLast= 4.62D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13163 R2 0.02587 0.05799 R3 0.29865 0.10653 1.44716 R4 0.00431 -0.00528 -0.00486 0.55422 A1 0.04718 -0.00607 0.08836 0.01638 0.10742 A2 -0.06378 0.01513 -0.28474 -0.00716 -0.03830 A3 -0.00324 -0.00154 -0.00336 0.00083 0.00056 A2 A3 A2 0.11445 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01990 0.02529 0.09998 0.55482 1.46356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99021325D-02 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00013172 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.98620 -0.00062 0.00000 0.00000 0.00000 12.98620 R2 11.97898 -0.00018 0.00004 -0.00026 -0.00022 11.97876 R3 1.82202 -0.00019 -0.00001 -0.00000 -0.00001 1.82201 R4 1.82201 -0.00000 -0.00000 -0.00000 -0.00000 1.82201 A1 1.81463 -0.00000 0.00000 0.00001 0.00001 1.81464 A2 2.09438 -0.00023 -0.00002 0.00018 0.00016 2.09454 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.190922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.872 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.339 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9705 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 119.9994 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243609 RMS(Int)= 0.01083018 Iteration 2 RMS(Cart)= 0.00012255 RMS(Int)= 0.01082943 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01082943 Iteration 1 RMS(Cart)= 0.00504124 RMS(Int)= 0.00243777 Iteration 2 RMS(Cart)= 0.00113472 RMS(Int)= 0.00264205 Iteration 3 RMS(Cart)= 0.00025566 RMS(Int)= 0.00273867 Iteration 4 RMS(Cart)= 0.00005762 RMS(Int)= 0.00276261 Iteration 5 RMS(Cart)= 0.00001298 RMS(Int)= 0.00276811 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.00276935 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00276963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.085095 0.000070 -3.451111 2 8 0 -0.283641 -0.000050 3.450033 3 1 0 0.494083 -0.000055 2.870513 4 1 0 -1.029364 0.000036 2.838863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.904000 0.000000 3 H 6.348101 0.969896 0.000000 4 H 6.360457 0.964174 1.523776 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9634509 1.1675267 1.1643796 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1204870052 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1199065538 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008933 0.000002 -0.011871 Rot= 1.000000 0.000000 0.000023 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353716168 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021845 0.000000013 0.000785364 2 8 0.004564974 0.000000256 -0.003910205 3 1 -0.004667805 -0.000000114 0.003251334 4 1 0.000124676 -0.000000155 -0.000126494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667805 RMS 0.002400297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005303860 RMS 0.002116791 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 148 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13163 R2 0.02587 0.05799 R3 0.29865 0.10653 1.44716 R4 0.00431 -0.00528 -0.00486 0.55422 A1 0.04718 -0.00607 0.08836 0.01638 0.10742 A2 -0.06378 0.01513 -0.28474 -0.00716 -0.03830 A3 -0.00324 -0.00154 -0.00336 0.00083 0.00056 A2 A3 A2 0.11445 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01981 0.02529 0.09993 0.55482 1.45623 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14365115D-05 EMin= 1.98107505D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01974096 RMS(Int)= 0.00023188 Iteration 2 RMS(Cart)= 0.00022232 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001477 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.04667 -0.00140 0.00000 0.00000 0.00000 13.04667 R2 11.99617 0.00061 0.00000 0.03901 0.03904 12.03521 R3 1.83284 -0.00530 0.00000 -0.01086 -0.01084 1.82199 R4 1.82203 -0.00002 0.00000 -0.00005 -0.00005 1.82198 A1 1.81464 -0.00032 0.00000 0.00021 0.00021 1.81485 A2 2.11982 0.00089 0.00000 -0.02226 -0.02222 2.09760 A3 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.002192 0.000300 NO Maximum Displacement 0.035888 0.001800 NO RMS Displacement 0.019718 0.001200 NO Predicted change in Energy=-3.077041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.089901 0.000070 -3.452215 2 8 0 -0.288936 -0.000051 3.448915 3 1 0 0.496340 -0.000055 2.889504 4 1 0 -1.021519 0.000036 2.822093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.904000 0.000000 3 H 6.368758 0.964157 0.000000 4 H 6.343095 0.964149 1.519355 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5028854 1.1674635 1.1643351 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1472062336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1466257906 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007525 -0.000000 -0.001679 Rot= 1.000000 -0.000000 -0.000032 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353747068 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020194 0.000000014 0.000784625 2 8 0.000087658 0.000000308 -0.000807570 3 1 -0.000068817 -0.000000159 0.000024173 4 1 0.000001353 -0.000000164 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807570 RMS 0.000326755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608169 RMS 0.000262500 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 148 out of 251 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= -3.09D-05 DEPred=-3.08D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 3.3498D-01 1.3863D-01 Trust test= 1.00D+00 RLast= 4.62D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13136 R2 0.02583 0.05834 R3 0.29694 0.10618 1.43646 R4 0.00430 -0.00527 -0.00493 0.55422 A1 0.04708 -0.00609 0.08772 0.01637 0.10738 A2 -0.06348 0.01527 -0.28285 -0.00715 -0.03819 A3 -0.00324 -0.00154 -0.00334 0.00083 0.00056 A2 A3 A2 0.11414 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02006 0.02529 0.09997 0.55482 1.45212 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00572088D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00011746 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.04667 -0.00061 0.00000 0.00000 0.00000 13.04667 R2 12.03521 -0.00018 0.00003 -0.00023 -0.00019 12.03501 R3 1.82199 -0.00017 -0.00001 -0.00000 -0.00001 1.82198 R4 1.82198 -0.00000 -0.00000 -0.00000 -0.00000 1.82198 A1 1.81485 -0.00000 0.00000 0.00002 0.00002 1.81487 A2 2.09760 -0.00023 -0.00002 0.00016 0.00014 2.09774 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.414373D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.904 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3688 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9642 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9834 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.1836 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243489 RMS(Int)= 0.01083656 Iteration 2 RMS(Cart)= 0.00012262 RMS(Int)= 0.01083581 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01083581 Iteration 1 RMS(Cart)= 0.00504685 RMS(Int)= 0.00244209 Iteration 2 RMS(Cart)= 0.00113733 RMS(Int)= 0.00264691 Iteration 3 RMS(Cart)= 0.00025655 RMS(Int)= 0.00274390 Iteration 4 RMS(Cart)= 0.00005789 RMS(Int)= 0.00276796 Iteration 5 RMS(Cart)= 0.00001306 RMS(Int)= 0.00277349 Iteration 6 RMS(Cart)= 0.00000295 RMS(Int)= 0.00277475 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00277503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.083877 0.000070 -3.475133 2 8 0 -0.283039 -0.000049 3.458006 3 1 0 0.493277 -0.000056 2.876584 4 1 0 -1.030378 0.000035 2.848840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.936000 0.000000 3 H 6.377885 0.969907 0.000000 4 H 6.394412 0.964158 1.523908 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9050610 1.1566871 1.1535977 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0875431646 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0869629107 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008909 0.000001 -0.011890 Rot= 1.000000 0.000000 0.000022 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353668843 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021885 0.000000011 0.000773672 2 8 0.004569801 0.000000219 -0.003919826 3 1 -0.004671857 -0.000000088 0.003274396 4 1 0.000123941 -0.000000142 -0.000128242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671857 RMS 0.002405322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313562 RMS 0.002120966 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 149 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13136 R2 0.02583 0.05834 R3 0.29694 0.10618 1.43646 R4 0.00430 -0.00527 -0.00493 0.55422 A1 0.04708 -0.00609 0.08772 0.01637 0.10738 A2 -0.06348 0.01527 -0.28285 -0.00715 -0.03819 A3 -0.00324 -0.00154 -0.00334 0.00083 0.00056 A2 A3 A2 0.11414 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01996 0.02529 0.09993 0.55482 1.44481 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.20230604D-05 EMin= 1.99643218D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01975723 RMS(Int)= 0.00023227 Iteration 2 RMS(Cart)= 0.00022279 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001486 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.10714 -0.00140 0.00000 0.00000 0.00000 13.10714 R2 12.05246 0.00062 0.00000 0.03901 0.03904 12.09149 R3 1.83286 -0.00531 0.00000 -0.01091 -0.01089 1.82196 R4 1.82199 -0.00002 0.00000 -0.00005 -0.00005 1.82195 A1 1.81487 -0.00032 0.00000 0.00020 0.00020 1.81507 A2 2.12301 0.00090 0.00000 -0.02227 -0.02223 2.10078 A3 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.035917 0.001800 NO RMS Displacement 0.019734 0.001200 NO Predicted change in Energy=-3.106437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.088664 0.000071 -3.476225 2 8 0 -0.288341 -0.000049 3.456900 3 1 0 0.495560 -0.000056 2.895590 4 1 0 -1.022571 0.000035 2.832032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.936000 0.000000 3 H 6.398543 0.964141 0.000000 4 H 6.377013 0.964133 1.519461 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.4278061 1.1566258 1.1535546 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.1143917894 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.1138115437 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007513 -0.000000 -0.001661 Rot= 1.000000 -0.000000 -0.000030 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353700039 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020228 0.000000012 0.000772850 2 8 0.000077691 0.000000283 -0.000793106 3 1 -0.000058288 -0.000000145 0.000021086 4 1 0.000000825 -0.000000149 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793106 RMS 0.000321014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599022 RMS 0.000258215 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 149 out of 251 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= -3.12D-05 DEPred=-3.11D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 3.3498D-01 1.3868D-01 Trust test= 1.00D+00 RLast= 4.62D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13115 R2 0.02577 0.05865 R3 0.29559 0.10585 1.42767 R4 0.00429 -0.00527 -0.00499 0.55422 A1 0.04700 -0.00612 0.08724 0.01637 0.10735 A2 -0.06325 0.01540 -0.28134 -0.00714 -0.03811 A3 -0.00324 -0.00155 -0.00332 0.00083 0.00056 A2 A3 A2 0.11390 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02019 0.02529 0.09996 0.55482 1.44266 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01879281D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00010064 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.10714 -0.00060 0.00000 0.00000 0.00000 13.10714 R2 12.09149 -0.00017 0.00003 -0.00019 -0.00016 12.09133 R3 1.82196 -0.00016 -0.00001 -0.00000 -0.00001 1.82195 R4 1.82195 -0.00000 -0.00000 -0.00000 -0.00000 1.82195 A1 1.81507 -0.00000 0.00000 0.00002 0.00002 1.81510 A2 2.10078 -0.00023 -0.00002 0.00013 0.00011 2.10089 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.720842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.936 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3985 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.9961 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.3657 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243364 RMS(Int)= 0.01084288 Iteration 2 RMS(Cart)= 0.00012269 RMS(Int)= 0.01084213 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01084213 Iteration 1 RMS(Cart)= 0.00505240 RMS(Int)= 0.00244638 Iteration 2 RMS(Cart)= 0.00113991 RMS(Int)= 0.00265172 Iteration 3 RMS(Cart)= 0.00025744 RMS(Int)= 0.00274908 Iteration 4 RMS(Cart)= 0.00005815 RMS(Int)= 0.00277326 Iteration 5 RMS(Cart)= 0.00001314 RMS(Int)= 0.00277883 Iteration 6 RMS(Cart)= 0.00000297 RMS(Int)= 0.00278009 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00278038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.082666 0.000071 -3.499156 2 8 0 -0.282448 -0.000048 3.465979 3 1 0 0.492474 -0.000057 2.882683 4 1 0 -1.031376 0.000034 2.858792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.968000 0.000000 3 H 6.407703 0.969917 0.000000 4 H 6.428340 0.964142 1.524038 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8506779 1.1459976 1.1429645 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0549078243 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0543277609 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008883 0.000001 -0.011910 Rot= 1.000000 0.000000 0.000020 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353622211 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021935 0.000000009 0.000762231 2 8 0.004574153 0.000000181 -0.003929487 3 1 -0.004675410 -0.000000062 0.003297094 4 1 0.000123192 -0.000000129 -0.000129838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675410 RMS 0.002410179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005322771 RMS 0.002124956 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 150 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13115 R2 0.02577 0.05865 R3 0.29559 0.10585 1.42767 R4 0.00429 -0.00527 -0.00499 0.55422 A1 0.04700 -0.00612 0.08724 0.01637 0.10735 A2 -0.06325 0.01540 -0.28134 -0.00714 -0.03811 A3 -0.00324 -0.00155 -0.00332 0.00083 0.00056 A2 A3 A2 0.11390 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.02009 0.02529 0.09992 0.55482 1.43535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.25954578D-05 EMin= 2.00936660D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978673 RMS(Int)= 0.00023299 Iteration 2 RMS(Cart)= 0.00022356 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001500 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.16761 -0.00140 0.00000 0.00000 0.00000 13.16761 R2 12.10880 0.00063 0.00000 0.03904 0.03907 12.14787 R3 1.83288 -0.00532 0.00000 -0.01096 -0.01094 1.82193 R4 1.82196 -0.00001 0.00000 -0.00005 -0.00005 1.82192 A1 1.81510 -0.00033 0.00000 0.00020 0.00020 1.81530 A2 2.12615 0.00091 0.00000 -0.02230 -0.02226 2.10389 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.035971 0.001800 NO RMS Displacement 0.019763 0.001200 NO Predicted change in Energy=-3.135129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.087438 0.000071 -3.500238 2 8 0 -0.287763 -0.000048 3.464881 3 1 0 0.494788 -0.000057 2.901718 4 1 0 -1.023604 0.000034 2.841936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 6.968000 0.000000 3 H 6.428377 0.964126 0.000000 4 H 6.410896 0.964118 1.519568 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3547247 1.1459381 1.1429228 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0818810464 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0813009911 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007508 -0.000000 -0.001645 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353653697 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020262 0.000000010 0.000761432 2 8 0.000067897 0.000000258 -0.000778442 3 1 -0.000048398 -0.000000132 0.000017748 4 1 0.000000763 -0.000000136 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778442 RMS 0.000315361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590208 RMS 0.000254139 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 150 out of 251 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= -3.15D-05 DEPred=-3.14D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.3498D-01 1.3883D-01 Trust test= 1.00D+00 RLast= 4.63D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13101 R2 0.02571 0.05891 R3 0.29460 0.10552 1.42074 R4 0.00429 -0.00527 -0.00504 0.55422 A1 0.04694 -0.00615 0.08683 0.01637 0.10733 A2 -0.06309 0.01554 -0.28024 -0.00713 -0.03804 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00056 A2 A3 A2 0.11375 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02029 0.02529 0.09996 0.55482 1.43510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02930685D-02 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00007810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.16761 -0.00059 0.00000 0.00000 0.00000 13.16761 R2 12.14787 -0.00017 0.00003 -0.00016 -0.00012 12.14775 R3 1.82193 -0.00015 -0.00001 -0.00000 -0.00001 1.82192 R4 1.82192 -0.00000 -0.00000 -0.00000 -0.00000 1.82192 A1 1.81530 -0.00000 0.00000 0.00002 0.00002 1.81531 A2 2.10389 -0.00023 -0.00002 0.00011 0.00009 2.10398 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000134 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.122430D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.968 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4284 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0088 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.5442 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243238 RMS(Int)= 0.01084907 Iteration 2 RMS(Cart)= 0.00012276 RMS(Int)= 0.01084832 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01084832 Iteration 1 RMS(Cart)= 0.00505784 RMS(Int)= 0.00245059 Iteration 2 RMS(Cart)= 0.00114244 RMS(Int)= 0.00265645 Iteration 3 RMS(Cart)= 0.00025831 RMS(Int)= 0.00275417 Iteration 4 RMS(Cart)= 0.00005842 RMS(Int)= 0.00277847 Iteration 5 RMS(Cart)= 0.00001321 RMS(Int)= 0.00278407 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00278534 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.081467 0.000071 -3.523180 2 8 0 -0.281877 -0.000046 3.473950 3 1 0 0.491679 -0.000058 2.888827 4 1 0 -1.032351 0.000033 2.868700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.000000 0.000000 3 H 6.437571 0.969927 0.000000 4 H 6.462222 0.964126 1.524163 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8010300 1.1354555 1.1324775 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0225765975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0219967180 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008856 0.000001 -0.011927 Rot= 1.000000 0.000000 0.000019 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353576254 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021991 0.000000007 0.000751103 2 8 0.004578373 0.000000143 -0.003939502 3 1 -0.004678519 -0.000000034 0.003319576 4 1 0.000122137 -0.000000116 -0.000131177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678519 RMS 0.002414989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005331662 RMS 0.002128813 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 151 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13101 R2 0.02571 0.05891 R3 0.29460 0.10552 1.42074 R4 0.00429 -0.00527 -0.00504 0.55422 A1 0.04694 -0.00615 0.08683 0.01637 0.10733 A2 -0.06309 0.01554 -0.28024 -0.00713 -0.03804 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00056 A2 A3 A2 0.11375 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02020 0.02529 0.09992 0.55482 1.42779 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.31553283D-05 EMin= 2.01975049D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01983213 RMS(Int)= 0.00023411 Iteration 2 RMS(Cart)= 0.00022470 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001520 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.22808 -0.00139 0.00000 0.00000 0.00000 13.22808 R2 12.16525 0.00064 0.00000 0.03910 0.03913 12.20437 R3 1.83290 -0.00533 0.00000 -0.01101 -0.01099 1.82190 R4 1.82193 -0.00001 0.00000 -0.00004 -0.00004 1.82189 A1 1.81532 -0.00033 0.00000 0.00020 0.00020 1.81551 A2 2.12924 0.00091 0.00000 -0.02235 -0.02231 2.10693 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.036052 0.001800 NO RMS Displacement 0.019808 0.001200 NO Predicted change in Energy=-3.163198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.086228 0.000071 -3.524252 2 8 0 -0.287210 -0.000046 3.472862 3 1 0 0.494028 -0.000058 2.907904 4 1 0 -1.024607 0.000033 2.851783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.000000 0.000000 3 H 6.458277 0.964111 0.000000 4 H 6.444718 0.964102 1.519672 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2861781 1.1353976 1.1324370 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0496705334 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0490906620 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007510 -0.000000 -0.001630 Rot= 1.000000 -0.000000 -0.000026 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353608021 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020293 0.000000008 0.000750330 2 8 0.000058499 0.000000233 -0.000764537 3 1 -0.000038708 -0.000000119 0.000014669 4 1 0.000000503 -0.000000122 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764537 RMS 0.000309981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581609 RMS 0.000250217 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 151 out of 251 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= -3.18D-05 DEPred=-3.16D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 3.3498D-01 1.3909D-01 Trust test= 1.00D+00 RLast= 4.64D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13093 R2 0.02563 0.05913 R3 0.29395 0.10520 1.41559 R4 0.00428 -0.00526 -0.00509 0.55422 A1 0.04691 -0.00617 0.08653 0.01636 0.10731 A2 -0.06301 0.01567 -0.27951 -0.00712 -0.03800 A3 -0.00323 -0.00155 -0.00330 0.00083 0.00057 A2 A3 A2 0.11367 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02037 0.02529 0.09995 0.55482 1.42937 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03742180D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00005960 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.22808 -0.00058 0.00000 0.00000 0.00000 13.22808 R2 12.20437 -0.00017 0.00003 -0.00012 -0.00009 12.20428 R3 1.82190 -0.00014 -0.00001 -0.00000 -0.00001 1.82189 R4 1.82189 -0.00000 -0.00000 -0.00000 -0.00000 1.82189 A1 1.81551 -0.00000 0.00000 0.00002 0.00002 1.81553 A2 2.10693 -0.00023 -0.00002 0.00009 0.00007 2.10699 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-6.657599D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.0 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4583 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0212 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.718 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243119 RMS(Int)= 0.01085510 Iteration 2 RMS(Cart)= 0.00012283 RMS(Int)= 0.01085435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01085435 Iteration 1 RMS(Cart)= 0.00506313 RMS(Int)= 0.00245469 Iteration 2 RMS(Cart)= 0.00114491 RMS(Int)= 0.00266105 Iteration 3 RMS(Cart)= 0.00025915 RMS(Int)= 0.00275912 Iteration 4 RMS(Cart)= 0.00005867 RMS(Int)= 0.00278354 Iteration 5 RMS(Cart)= 0.00001328 RMS(Int)= 0.00278918 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00279046 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00279075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.080284 0.000072 -3.547205 2 8 0 -0.281329 -0.000045 3.481920 3 1 0 0.490897 -0.000059 2.895026 4 1 0 -1.033301 0.000032 2.878556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.032000 0.000000 3 H 6.467503 0.969936 0.000000 4 H 6.496049 0.964111 1.524287 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7535452 1.1250580 1.1221339 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9905436052 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9899639034 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008830 0.000001 -0.011944 Rot= 1.000000 0.000000 0.000018 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353530951 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022046 0.000000005 0.000740312 2 8 0.004582576 0.000000106 -0.003949119 3 1 -0.004681832 -0.000000008 0.003341408 4 1 0.000121302 -0.000000103 -0.000132601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681832 RMS 0.002419727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340508 RMS 0.002132661 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 152 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13093 R2 0.02563 0.05913 R3 0.29395 0.10520 1.41559 R4 0.00428 -0.00526 -0.00509 0.55422 A1 0.04691 -0.00617 0.08653 0.01636 0.10731 A2 -0.06301 0.01567 -0.27951 -0.00712 -0.03800 A3 -0.00323 -0.00155 -0.00330 0.00083 0.00057 A2 A3 A2 0.11367 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02028 0.02529 0.09991 0.55482 1.42205 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.37019699D-05 EMin= 2.02774489D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01989429 RMS(Int)= 0.00023564 Iteration 2 RMS(Cart)= 0.00022622 RMS(Int)= 0.00001546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001546 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.28855 -0.00139 0.00000 0.00000 0.00000 13.28855 R2 12.22181 0.00065 0.00000 0.03919 0.03921 12.26102 R3 1.83291 -0.00534 0.00000 -0.01105 -0.01104 1.82188 R4 1.82191 -0.00001 0.00000 -0.00004 -0.00004 1.82186 A1 1.81553 -0.00033 0.00000 0.00019 0.00019 1.81572 A2 2.13224 0.00092 0.00000 -0.02241 -0.02238 2.10986 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005085 0.000450 NO RMS Force 0.002211 0.000300 NO Maximum Displacement 0.036160 0.001800 NO RMS Displacement 0.019869 0.001200 NO Predicted change in Energy=-3.190608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.085037 0.000072 -3.548268 2 8 0 -0.286686 -0.000045 3.480840 3 1 0 0.493285 -0.000059 2.914161 4 1 0 -1.025578 0.000032 2.861563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.032000 0.000000 3 H 6.488254 0.964096 0.000000 4 H 6.478468 0.964088 1.519774 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2214322 1.1250018 1.1220946 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.0177543531 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 16.0171746592 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007521 -0.000000 -0.001614 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353562995 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020327 0.000000006 0.000739544 2 8 0.000049872 0.000000209 -0.000751431 3 1 -0.000029639 -0.000000106 0.000012029 4 1 0.000000093 -0.000000109 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751431 RMS 0.000304890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573311 RMS 0.000246490 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 152 out of 251 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= -3.20D-05 DEPred=-3.19D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 3.3498D-01 1.3944D-01 Trust test= 1.00D+00 RLast= 4.65D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13091 R2 0.02556 0.05931 R3 0.29360 0.10490 1.41211 R4 0.00427 -0.00526 -0.00512 0.55422 A1 0.04689 -0.00620 0.08636 0.01636 0.10730 A2 -0.06299 0.01579 -0.27911 -0.00711 -0.03799 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11367 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02043 0.02529 0.09995 0.55482 1.42537 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04312367D-02 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.28855 -0.00057 0.00000 0.00000 0.00000 13.28855 R2 12.26102 -0.00017 0.00004 -0.00009 -0.00005 12.26097 R3 1.82188 -0.00013 -0.00001 -0.00000 -0.00001 1.82187 R4 1.82186 0.00000 -0.00000 -0.00000 -0.00000 1.82186 A1 1.81572 -0.00000 0.00000 0.00002 0.00002 1.81574 A2 2.10986 -0.00023 -0.00002 0.00006 0.00004 2.10990 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.327208D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.032 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4883 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0332 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 120.8861 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243010 RMS(Int)= 0.01086090 Iteration 2 RMS(Cart)= 0.00012290 RMS(Int)= 0.01086016 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01086016 Iteration 1 RMS(Cart)= 0.00506825 RMS(Int)= 0.00245865 Iteration 2 RMS(Cart)= 0.00114730 RMS(Int)= 0.00266549 Iteration 3 RMS(Cart)= 0.00025997 RMS(Int)= 0.00276390 Iteration 4 RMS(Cart)= 0.00005892 RMS(Int)= 0.00278843 Iteration 5 RMS(Cart)= 0.00001336 RMS(Int)= 0.00279410 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00279539 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.079119 0.000072 -3.571232 2 8 0 -0.280810 -0.000043 3.489888 3 1 0 0.490134 -0.000060 2.901296 4 1 0 -1.034221 0.000031 2.888345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.064000 0.000000 3 H 6.497513 0.969945 0.000000 4 H 6.529805 0.964096 1.524409 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7083392 1.1148025 1.1119312 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9588065958 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9582270656 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008805 0.000001 -0.011962 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353486287 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022092 0.000000004 0.000729826 2 8 0.004586582 0.000000070 -0.003958193 3 1 -0.004685070 0.000000018 0.003362397 4 1 0.000120580 -0.000000091 -0.000134030 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685070 RMS 0.002424274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005349020 RMS 0.002136375 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 153 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13091 R2 0.02556 0.05931 R3 0.29360 0.10490 1.41211 R4 0.00427 -0.00526 -0.00512 0.55422 A1 0.04689 -0.00620 0.08636 0.01636 0.10730 A2 -0.06299 0.01579 -0.27911 -0.00711 -0.03799 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11367 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02033 0.02529 0.09990 0.55482 1.41804 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.42316533D-05 EMin= 2.03333968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01997037 RMS(Int)= 0.00023752 Iteration 2 RMS(Cart)= 0.00022806 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.34902 -0.00139 0.00000 0.00000 0.00000 13.34903 R2 12.27852 0.00066 0.00000 0.03930 0.03933 12.31785 R3 1.83293 -0.00535 0.00000 -0.01110 -0.01108 1.82185 R4 1.82188 -0.00001 0.00000 -0.00004 -0.00004 1.82183 A1 1.81575 -0.00033 0.00000 0.00019 0.00019 1.81593 A2 2.13514 0.00093 0.00000 -0.02250 -0.02246 2.11267 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005092 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.036292 0.001800 NO RMS Displacement 0.019945 0.001200 NO Predicted change in Energy=-3.217174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.083869 0.000072 -3.572285 2 8 0 -0.286198 -0.000044 3.488817 3 1 0 0.492564 -0.000060 2.920501 4 1 0 -1.026513 0.000031 2.871264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.064000 0.000000 3 H 6.518324 0.964082 0.000000 4 H 6.512135 0.964073 1.519875 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1591731 1.1147479 1.1118930 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9861296265 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9855501039 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007538 -0.000000 -0.001599 Rot= 1.000000 -0.000000 -0.000023 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353518600 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020357 0.000000004 0.000729047 2 8 0.000041562 0.000000187 -0.000738510 3 1 -0.000021070 -0.000000095 0.000009372 4 1 -0.000000135 -0.000000096 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738510 RMS 0.000299942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565248 RMS 0.000242915 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 153 out of 251 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= -3.23D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 3.3498D-01 1.3988D-01 Trust test= 1.00D+00 RLast= 4.66D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13094 R2 0.02547 0.05944 R3 0.29355 0.10462 1.41022 R4 0.00427 -0.00525 -0.00516 0.55422 A1 0.04690 -0.00622 0.08629 0.01636 0.10730 A2 -0.06304 0.01591 -0.27904 -0.00710 -0.03800 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11373 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02046 0.02529 0.09994 0.55482 1.42302 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04647439D-02 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.34903 -0.00057 0.00000 0.00000 0.00000 13.34903 R2 12.31785 -0.00016 0.00004 -0.00006 -0.00002 12.31783 R3 1.82185 -0.00012 -0.00001 -0.00000 -0.00001 1.82184 R4 1.82183 0.00000 -0.00000 -0.00000 -0.00000 1.82183 A1 1.81593 0.00000 0.00000 0.00002 0.00002 1.81595 A2 2.11267 -0.00023 -0.00002 0.00004 0.00002 2.11269 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.001642D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.064 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5183 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0452 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.0473 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242917 RMS(Int)= 0.01086644 Iteration 2 RMS(Cart)= 0.00012297 RMS(Int)= 0.01086569 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01086569 Iteration 1 RMS(Cart)= 0.00507316 RMS(Int)= 0.00246242 Iteration 2 RMS(Cart)= 0.00114958 RMS(Int)= 0.00266973 Iteration 3 RMS(Cart)= 0.00026076 RMS(Int)= 0.00276846 Iteration 4 RMS(Cart)= 0.00005916 RMS(Int)= 0.00279310 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00279880 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00280010 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00280040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.077977 0.000073 -3.595260 2 8 0 -0.280326 -0.000042 3.497855 3 1 0 0.489393 -0.000060 2.907650 4 1 0 -1.035105 0.000030 2.898052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.096000 0.000000 3 H 6.527613 0.969953 0.000000 4 H 6.563474 0.964082 1.524528 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6657186 1.1046865 1.1018667 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9273629732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9267836087 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008780 0.000001 -0.011978 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353442251 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022126 0.000000002 0.000719598 2 8 0.004590351 0.000000035 -0.003966753 3 1 -0.004687998 0.000000043 0.003382489 4 1 0.000119772 -0.000000080 -0.000135333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687998 RMS 0.002428579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357024 RMS 0.002139868 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 154 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13094 R2 0.02547 0.05944 R3 0.29355 0.10462 1.41022 R4 0.00427 -0.00525 -0.00516 0.55422 A1 0.04690 -0.00622 0.08629 0.01636 0.10730 A2 -0.06304 0.01591 -0.27904 -0.00710 -0.03800 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11373 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02037 0.02529 0.09990 0.55482 1.41567 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.47380676D-05 EMin= 2.03659530D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02005830 RMS(Int)= 0.00023971 Iteration 2 RMS(Cart)= 0.00023019 RMS(Int)= 0.00001612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001612 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.40950 -0.00139 0.00000 0.00000 0.00000 13.40950 R2 12.33540 0.00067 0.00000 0.03944 0.03946 12.37486 R3 1.83295 -0.00536 0.00000 -0.01114 -0.01112 1.82182 R4 1.82185 -0.00001 0.00000 -0.00004 -0.00004 1.82181 A1 1.81595 -0.00033 0.00000 0.00018 0.00018 1.81614 A2 2.13792 0.00093 0.00000 -0.02260 -0.02257 2.11535 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.036444 0.001800 NO RMS Displacement 0.020032 0.001200 NO Predicted change in Energy=-3.242580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.082726 0.000073 -3.596304 2 8 0 -0.285750 -0.000042 3.496791 3 1 0 0.491869 -0.000060 2.926935 4 1 0 -1.027409 0.000030 2.880875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.096000 0.000000 3 H 6.548496 0.964068 0.000000 4 H 6.545706 0.964060 1.519976 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0994792 1.1046334 1.1018297 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9547924844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9542131274 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007561 -0.000000 -0.001586 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353474821 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020375 0.000000002 0.000718812 2 8 0.000033672 0.000000166 -0.000725904 3 1 -0.000012979 -0.000000083 0.000006816 4 1 -0.000000317 -0.000000085 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725904 RMS 0.000295154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557401 RMS 0.000239482 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 154 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 3.3498D-01 1.4040D-01 Trust test= 1.00D+00 RLast= 4.68D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13102 R2 0.02538 0.05953 R3 0.29379 0.10436 1.40985 R4 0.00426 -0.00525 -0.00519 0.55422 A1 0.04692 -0.00625 0.08631 0.01636 0.10731 A2 -0.06314 0.01602 -0.27929 -0.00710 -0.03802 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11386 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02048 0.02529 0.09994 0.55482 1.42224 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04754727D-02 Quartic linear search produced a step of 0.00110. Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.40950 -0.00056 0.00000 0.00000 0.00000 13.40950 R2 12.37486 -0.00016 0.00004 -0.00003 0.00001 12.37488 R3 1.82182 -0.00011 -0.00001 -0.00000 -0.00001 1.82181 R4 1.82181 0.00000 -0.00000 -0.00000 -0.00000 1.82181 A1 1.81614 0.00000 0.00000 0.00002 0.00002 1.81616 A2 2.11535 -0.00023 -0.00002 0.00002 -0.00000 2.11535 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.624745D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.096 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5485 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.057 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.2009 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242842 RMS(Int)= 0.01087167 Iteration 2 RMS(Cart)= 0.00012305 RMS(Int)= 0.01087092 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01087092 Iteration 1 RMS(Cart)= 0.00507782 RMS(Int)= 0.00246599 Iteration 2 RMS(Cart)= 0.00115175 RMS(Int)= 0.00267373 Iteration 3 RMS(Cart)= 0.00026151 RMS(Int)= 0.00277278 Iteration 4 RMS(Cart)= 0.00005939 RMS(Int)= 0.00279752 Iteration 5 RMS(Cart)= 0.00001349 RMS(Int)= 0.00280325 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00280456 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.076860 0.000073 -3.619288 2 8 0 -0.279883 -0.000041 3.505820 3 1 0 0.488679 -0.000061 2.914097 4 1 0 -1.035952 0.000029 2.907668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.128000 0.000000 3 H 6.557816 0.969960 0.000000 4 H 6.597046 0.964068 1.524645 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6249600 1.0947075 1.0919381 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8962095135 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8956303090 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008756 0.000001 -0.011992 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353398832 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022144 0.000000000 0.000709586 2 8 0.004593787 0.000000002 -0.003974533 3 1 -0.004690588 0.000000067 0.003401456 4 1 0.000118945 -0.000000069 -0.000136509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690588 RMS 0.002432559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364400 RMS 0.002143086 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 155 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13102 R2 0.02538 0.05953 R3 0.29379 0.10436 1.40985 R4 0.00426 -0.00525 -0.00519 0.55422 A1 0.04692 -0.00625 0.08631 0.01636 0.10731 A2 -0.06314 0.01602 -0.27929 -0.00710 -0.03802 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11386 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02038 0.02529 0.09989 0.55481 1.41487 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.52157015D-05 EMin= 2.03758490D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02015731 RMS(Int)= 0.00024220 Iteration 2 RMS(Cart)= 0.00023258 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001652 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.46997 -0.00139 0.00000 0.00000 0.00000 13.46997 R2 12.39248 0.00067 0.00000 0.03959 0.03962 12.43210 R3 1.83296 -0.00536 0.00000 -0.01118 -0.01116 1.82180 R4 1.82182 -0.00001 0.00000 -0.00004 -0.00004 1.82178 A1 1.81616 -0.00033 0.00000 0.00018 0.00018 1.81634 A2 2.14057 0.00094 0.00000 -0.02272 -0.02268 2.11789 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.036616 0.001800 NO RMS Displacement 0.020130 0.001200 NO Predicted change in Energy=-3.266548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.081611 0.000073 -3.620324 2 8 0 -0.285346 -0.000041 3.504764 3 1 0 0.491203 -0.000061 2.933473 4 1 0 -1.028261 0.000029 2.890384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.128000 0.000000 3 H 6.578782 0.964054 0.000000 4 H 6.579169 0.964046 1.520075 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0422568 1.0946559 1.0919021 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.9237389659 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.9231597688 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007589 -0.000000 -0.001573 Rot= 1.000000 -0.000000 -0.000019 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353431645 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020378 0.000000001 0.000708805 2 8 0.000026278 0.000000146 -0.000713719 3 1 -0.000005361 -0.000000073 0.000004445 4 1 -0.000000539 -0.000000074 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713719 RMS 0.000290539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549734 RMS 0.000236168 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 155 out of 251 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= -3.28D-05 DEPred=-3.27D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 3.3498D-01 1.4100D-01 Trust test= 1.00D+00 RLast= 4.70D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13116 R2 0.02529 0.05958 R3 0.29428 0.10411 1.41092 R4 0.00426 -0.00525 -0.00521 0.55422 A1 0.04696 -0.00627 0.08642 0.01636 0.10732 A2 -0.06330 0.01612 -0.27983 -0.00709 -0.03806 A3 -0.00323 -0.00155 -0.00328 0.00083 0.00057 A2 A3 A2 0.11404 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02046 0.02529 0.09993 0.55482 1.42296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04646568D-02 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.46997 -0.00055 0.00000 0.00000 0.00000 13.46997 R2 12.43210 -0.00016 0.00005 -0.00000 0.00005 12.43214 R3 1.82180 -0.00011 -0.00001 -0.00000 -0.00001 1.82178 R4 1.82178 0.00000 -0.00000 -0.00000 -0.00000 1.82178 A1 1.81634 0.00000 0.00000 0.00002 0.00002 1.81636 A2 2.11789 -0.00023 -0.00003 0.00000 -0.00003 2.11786 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.311250D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.128 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.5788 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0687 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.3461 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242792 RMS(Int)= 0.01087656 Iteration 2 RMS(Cart)= 0.00012312 RMS(Int)= 0.01087581 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01087581 Iteration 1 RMS(Cart)= 0.00508223 RMS(Int)= 0.00246933 Iteration 2 RMS(Cart)= 0.00115379 RMS(Int)= 0.00267748 Iteration 3 RMS(Cart)= 0.00026221 RMS(Int)= 0.00277681 Iteration 4 RMS(Cart)= 0.00005960 RMS(Int)= 0.00280165 Iteration 5 RMS(Cart)= 0.00001355 RMS(Int)= 0.00280741 Iteration 6 RMS(Cart)= 0.00000308 RMS(Int)= 0.00280873 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.075771 0.000074 -3.643317 2 8 0 -0.279482 -0.000039 3.513784 3 1 0 0.487997 -0.000062 2.920648 4 1 0 -1.036759 0.000028 2.917183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.160000 0.000000 3 H 6.588131 0.969966 0.000000 4 H 6.630510 0.964055 1.524760 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5852598 1.0848631 1.0821429 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8653426197 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8647635699 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008732 0.000001 -0.012007 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353356020 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022142 -0.000000001 0.000699755 2 8 0.004596889 -0.000000029 -0.003981303 3 1 -0.004692910 0.000000090 0.003419138 4 1 0.000118164 -0.000000059 -0.000137590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692910 RMS 0.002436170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005371129 RMS 0.002146018 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 156 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13116 R2 0.02529 0.05958 R3 0.29428 0.10411 1.41092 R4 0.00426 -0.00525 -0.00521 0.55422 A1 0.04696 -0.00627 0.08642 0.01636 0.10732 A2 -0.06330 0.01612 -0.27983 -0.00709 -0.03806 A3 -0.00323 -0.00155 -0.00328 0.00083 0.00057 A2 A3 A2 0.11404 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02036 0.02529 0.09989 0.55481 1.41555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.56614875D-05 EMin= 2.03643258D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02026607 RMS(Int)= 0.00024494 Iteration 2 RMS(Cart)= 0.00023522 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.53044 -0.00139 0.00000 0.00000 0.00000 13.53044 R2 12.44976 0.00068 0.00000 0.03977 0.03979 12.48956 R3 1.83297 -0.00537 0.00000 -0.01121 -0.01120 1.82177 R4 1.82180 -0.00001 0.00000 -0.00004 -0.00004 1.82176 A1 1.81636 -0.00033 0.00000 0.00018 0.00018 1.81654 A2 2.14308 0.00095 0.00000 -0.02285 -0.02281 2.12026 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.036803 0.001800 NO RMS Displacement 0.020238 0.001200 NO Predicted change in Energy=-3.288924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.080527 0.000074 -3.644346 2 8 0 -0.284989 -0.000040 3.512734 3 1 0 0.490569 -0.000062 2.940123 4 1 0 -1.029069 0.000028 2.899785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.160000 0.000000 3 H 6.609189 0.964041 0.000000 4 H 6.612517 0.964034 1.520173 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.9868720 1.0848128 1.0821079 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8929649330 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8923858904 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007622 -0.000000 -0.001561 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353389061 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020362 -0.000000001 0.000698987 2 8 0.000019423 0.000000128 -0.000701892 3 1 0.000001693 -0.000000063 0.000002245 4 1 -0.000000754 -0.000000064 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701892 RMS 0.000286070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542209 RMS 0.000232951 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 156 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-05 DEPred=-3.29D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 3.3498D-01 1.4165D-01 Trust test= 1.00D+00 RLast= 4.72D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13133 R2 0.02520 0.05960 R3 0.29502 0.10388 1.41331 R4 0.00426 -0.00524 -0.00524 0.55422 A1 0.04701 -0.00629 0.08661 0.01635 0.10733 A2 -0.06351 0.01622 -0.28063 -0.00709 -0.03812 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11428 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02043 0.02529 0.09993 0.55482 1.42506 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04339819D-02 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.53044 -0.00054 0.00000 0.00000 0.00000 13.53044 R2 12.48956 -0.00016 0.00005 0.00003 0.00008 12.48963 R3 1.82177 -0.00010 -0.00001 -0.00000 -0.00002 1.82176 R4 1.82176 0.00000 -0.00000 -0.00000 -0.00000 1.82176 A1 1.81654 0.00000 0.00000 0.00002 0.00002 1.81656 A2 2.12026 -0.00023 -0.00003 -0.00002 -0.00005 2.12022 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.559255D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.16 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6092 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0802 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.4822 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242768 RMS(Int)= 0.01088107 Iteration 2 RMS(Cart)= 0.00012320 RMS(Int)= 0.01088032 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01088032 Iteration 1 RMS(Cart)= 0.00508635 RMS(Int)= 0.00247241 Iteration 2 RMS(Cart)= 0.00115569 RMS(Int)= 0.00268094 Iteration 3 RMS(Cart)= 0.00026286 RMS(Int)= 0.00278054 Iteration 4 RMS(Cart)= 0.00005980 RMS(Int)= 0.00280547 Iteration 5 RMS(Cart)= 0.00001361 RMS(Int)= 0.00281126 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00281258 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00281288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.074712 0.000074 -3.667347 2 8 0 -0.279128 -0.000038 3.521747 3 1 0 0.487349 -0.000063 2.927309 4 1 0 -1.037524 0.000027 2.926589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.192000 0.000000 3 H 6.618565 0.969971 0.000000 4 H 6.663858 0.964042 1.524873 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5460986 1.0751508 1.0724788 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8347587319 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8341798316 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008710 0.000001 -0.012020 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353313809 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022117 -0.000000003 0.000690080 2 8 0.004599711 -0.000000058 -0.003986967 3 1 -0.004695005 0.000000111 0.003435465 4 1 0.000117411 -0.000000050 -0.000138578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695005 RMS 0.002439406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005377219 RMS 0.002148661 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 157 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13133 R2 0.02520 0.05960 R3 0.29502 0.10388 1.41331 R4 0.00426 -0.00524 -0.00524 0.55422 A1 0.04701 -0.00629 0.08661 0.01635 0.10733 A2 -0.06351 0.01622 -0.28063 -0.00709 -0.03812 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11428 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02033 0.02529 0.09989 0.55481 1.41762 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.60730185D-05 EMin= 2.03330700D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02038274 RMS(Int)= 0.00024791 Iteration 2 RMS(Cart)= 0.00023805 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001742 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.59091 -0.00138 0.00000 0.00000 0.00000 13.59091 R2 12.50727 0.00069 0.00000 0.03995 0.03998 12.54726 R3 1.83298 -0.00538 0.00000 -0.01125 -0.01123 1.82175 R4 1.82178 -0.00001 0.00000 -0.00004 -0.00004 1.82174 A1 1.81656 -0.00033 0.00000 0.00018 0.00018 1.81674 A2 2.14542 0.00095 0.00000 -0.02299 -0.02295 2.12247 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.037004 0.001800 NO RMS Displacement 0.020353 0.001200 NO Predicted change in Energy=-3.309589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.079474 0.000074 -3.668369 2 8 0 -0.284683 -0.000039 3.520703 3 1 0 0.489971 -0.000063 2.946890 4 1 0 -1.029830 0.000027 2.909072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.192000 0.000000 3 H 6.639723 0.964028 0.000000 4 H 6.645743 0.964021 1.520272 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.9327409 1.0751017 1.0724447 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8624662481 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8618873549 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007659 -0.000000 -0.001549 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353347059 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020323 -0.000000002 0.000689332 2 8 0.000013176 0.000000111 -0.000690390 3 1 0.000008081 -0.000000055 0.000000226 4 1 -0.000000934 -0.000000055 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690390 RMS 0.000281731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534804 RMS 0.000229816 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 157 out of 251 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= -3.32D-05 DEPred=-3.31D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 3.3498D-01 1.4235D-01 Trust test= 1.00D+00 RLast= 4.75D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13154 R2 0.02511 0.05957 R3 0.29597 0.10367 1.41691 R4 0.00425 -0.00524 -0.00526 0.55422 A1 0.04708 -0.00631 0.08688 0.01635 0.10735 A2 -0.06376 0.01631 -0.28168 -0.00708 -0.03820 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11457 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02039 0.02529 0.09993 0.55482 1.42843 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03853927D-02 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.59091 -0.00053 0.00000 0.00000 0.00000 13.59091 R2 12.54726 -0.00015 0.00006 0.00005 0.00011 12.54736 R3 1.82175 -0.00009 -0.00002 -0.00000 -0.00002 1.82173 R4 1.82174 0.00000 -0.00000 -0.00000 -0.00000 1.82174 A1 1.81674 0.00000 0.00000 0.00002 0.00002 1.81676 A2 2.12247 -0.00023 -0.00003 -0.00003 -0.00007 2.12241 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.886734D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.192 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6397 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0916 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.6087 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242775 RMS(Int)= 0.01088518 Iteration 2 RMS(Cart)= 0.00012328 RMS(Int)= 0.01088444 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01088444 Iteration 1 RMS(Cart)= 0.00509018 RMS(Int)= 0.00247523 Iteration 2 RMS(Cart)= 0.00115743 RMS(Int)= 0.00268410 Iteration 3 RMS(Cart)= 0.00026345 RMS(Int)= 0.00278395 Iteration 4 RMS(Cart)= 0.00005998 RMS(Int)= 0.00280896 Iteration 5 RMS(Cart)= 0.00001366 RMS(Int)= 0.00281477 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00281609 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.073684 0.000074 -3.691378 2 8 0 -0.278824 -0.000037 3.529708 3 1 0 0.486737 -0.000064 2.934086 4 1 0 -1.038246 0.000026 2.935881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.224000 0.000000 3 H 6.649124 0.969974 0.000000 4 H 6.697084 0.964030 1.524985 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5069911 1.0655683 1.0629434 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8044542860 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8038755302 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008688 0.000001 -0.012032 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353272192 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000022066 -0.000000004 0.000680531 2 8 0.004602303 -0.000000085 -0.003991437 3 1 -0.004696918 0.000000130 0.003450389 4 1 0.000116682 -0.000000042 -0.000139483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696918 RMS 0.002442261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382689 RMS 0.002151018 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 158 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13154 R2 0.02511 0.05957 R3 0.29597 0.10367 1.41691 R4 0.00425 -0.00524 -0.00526 0.55422 A1 0.04708 -0.00631 0.08688 0.01635 0.10735 A2 -0.06376 0.01631 -0.28168 -0.00708 -0.03820 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11457 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02028 0.02529 0.09988 0.55481 1.42096 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64492264D-05 EMin= 2.02840227D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02050589 RMS(Int)= 0.00025107 Iteration 2 RMS(Cart)= 0.00024106 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001792 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65138 -0.00138 0.00000 0.00000 0.00000 13.65138 R2 12.56502 0.00070 0.00000 0.04015 0.04018 12.60521 R3 1.83299 -0.00538 0.00000 -0.01128 -0.01126 1.82173 R4 1.82175 -0.00001 0.00000 -0.00004 -0.00004 1.82171 A1 1.81676 -0.00033 0.00000 0.00018 0.00018 1.81694 A2 2.14761 0.00096 0.00000 -0.02314 -0.02310 2.12451 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.037216 0.001800 NO RMS Displacement 0.020475 0.001200 NO Predicted change in Energy=-3.328488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.078453 0.000075 -3.692392 2 8 0 -0.284429 -0.000038 3.528670 3 1 0 0.489410 -0.000064 2.953780 4 1 0 -1.030544 0.000027 2.918239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.224000 0.000000 3 H 6.670388 0.964015 0.000000 4 H 6.678842 0.964009 1.520369 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8795574 1.0655204 1.0629101 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8322391656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8316604167 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007700 -0.000000 -0.001539 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353305634 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020259 -0.000000003 0.000679810 2 8 0.000007583 0.000000096 -0.000679222 3 1 0.000013777 -0.000000047 -0.000001589 4 1 -0.000001102 -0.000000047 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679810 RMS 0.000277511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527485 RMS 0.000226738 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 158 out of 251 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= -3.34D-05 DEPred=-3.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 3.3498D-01 1.4309D-01 Trust test= 1.00D+00 RLast= 4.77D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13179 R2 0.02501 0.05952 R3 0.29712 0.10347 1.42161 R4 0.00425 -0.00523 -0.00528 0.55422 A1 0.04716 -0.00633 0.08721 0.01635 0.10737 A2 -0.06405 0.01638 -0.28295 -0.00708 -0.03829 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11490 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02032 0.02529 0.09992 0.55481 1.43294 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03212797D-02 Quartic linear search produced a step of 0.00149. Iteration 1 RMS(Cart)= 0.00006309 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65138 -0.00053 0.00000 0.00000 0.00000 13.65138 R2 12.60521 -0.00015 0.00006 0.00007 0.00013 12.60534 R3 1.82173 -0.00008 -0.00002 -0.00000 -0.00002 1.82171 R4 1.82171 0.00000 -0.00000 0.00000 -0.00000 1.82171 A1 1.81694 0.00000 0.00000 0.00002 0.00002 1.81696 A2 2.12451 -0.00023 -0.00003 -0.00005 -0.00008 2.12442 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.514403D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.224 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6704 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1029 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.7253 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242814 RMS(Int)= 0.01088888 Iteration 2 RMS(Cart)= 0.00012336 RMS(Int)= 0.01088813 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01088813 Iteration 1 RMS(Cart)= 0.00509369 RMS(Int)= 0.00247776 Iteration 2 RMS(Cart)= 0.00115902 RMS(Int)= 0.00268694 Iteration 3 RMS(Cart)= 0.00026400 RMS(Int)= 0.00278701 Iteration 4 RMS(Cart)= 0.00006015 RMS(Int)= 0.00281210 Iteration 5 RMS(Cart)= 0.00001370 RMS(Int)= 0.00281792 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00281926 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.072687 0.000075 -3.715409 2 8 0 -0.278570 -0.000036 3.537669 3 1 0 0.486165 -0.000064 2.940983 4 1 0 -1.038924 0.000026 2.945054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.256000 0.000000 3 H 6.679811 0.969977 0.000000 4 H 6.730184 0.964018 1.525095 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.4673935 1.0561133 1.0535345 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7744255721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7738469560 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008668 0.000001 -0.012043 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353231163 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021989 -0.000000005 0.000671107 2 8 0.004604723 -0.000000108 -0.003994616 3 1 -0.004698738 0.000000148 0.003463867 4 1 0.000116004 -0.000000034 -0.000140358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698738 RMS 0.002444739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387582 RMS 0.002153105 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 159 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13179 R2 0.02501 0.05952 R3 0.29712 0.10347 1.42161 R4 0.00425 -0.00523 -0.00528 0.55422 A1 0.04716 -0.00633 0.08721 0.01635 0.10737 A2 -0.06405 0.01638 -0.28295 -0.00708 -0.03829 A3 -0.00323 -0.00155 -0.00329 0.00083 0.00057 A2 A3 A2 0.11490 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02022 0.02529 0.09988 0.55481 1.42544 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67903770D-05 EMin= 2.02195703D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02063428 RMS(Int)= 0.00025438 Iteration 2 RMS(Cart)= 0.00024421 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001843 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.71185 -0.00138 0.00000 0.00000 0.00000 13.71185 R2 12.62301 0.00070 0.00000 0.04036 0.04039 12.66341 R3 1.83299 -0.00539 0.00000 -0.01131 -0.01129 1.82170 R4 1.82173 -0.00001 0.00000 -0.00004 -0.00004 1.82169 A1 1.81696 -0.00033 0.00000 0.00017 0.00017 1.81713 A2 2.14962 0.00096 0.00000 -0.02329 -0.02325 2.12637 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.037436 0.001800 NO RMS Displacement 0.020603 0.001200 NO Predicted change in Energy=-3.345634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.077466 0.000075 -3.716417 2 8 0 -0.284228 -0.000037 3.536636 3 1 0 0.488888 -0.000064 2.960794 4 1 0 -1.031210 0.000026 2.927284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.256000 0.000000 3 H 6.701187 0.964003 0.000000 4 H 6.711810 0.963998 1.520467 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8270826 1.0560666 1.0535021 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.8022798912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.8017012819 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007743 -0.000000 -0.001529 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353264778 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020167 -0.000000004 0.000670411 2 8 0.000002685 0.000000083 -0.000668433 3 1 0.000018758 -0.000000040 -0.000003163 4 1 -0.000001277 -0.000000040 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670411 RMS 0.000273409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520241 RMS 0.000223704 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 159 out of 251 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= -3.36D-05 DEPred=-3.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 3.3498D-01 1.4387D-01 Trust test= 1.00D+00 RLast= 4.80D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13207 R2 0.02491 0.05943 R3 0.29844 0.10328 1.42727 R4 0.00425 -0.00523 -0.00529 0.55422 A1 0.04725 -0.00635 0.08761 0.01635 0.10740 A2 -0.06437 0.01646 -0.28439 -0.00707 -0.03839 A3 -0.00323 -0.00155 -0.00330 0.00083 0.00057 A2 A3 A2 0.11527 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02024 0.02529 0.09992 0.55481 1.43847 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02442350D-02 Quartic linear search produced a step of 0.00156. Iteration 1 RMS(Cart)= 0.00007484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.71185 -0.00052 0.00000 0.00000 0.00000 13.71185 R2 12.66341 -0.00015 0.00006 0.00009 0.00015 12.66356 R3 1.82170 -0.00008 -0.00002 -0.00000 -0.00002 1.82168 R4 1.82169 0.00000 -0.00000 0.00000 -0.00000 1.82169 A1 1.81713 0.00000 0.00000 0.00002 0.00002 1.81715 A2 2.12637 -0.00023 -0.00004 -0.00006 -0.00010 2.12627 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.938414D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.256 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7012 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1141 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.8318 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242887 RMS(Int)= 0.01089215 Iteration 2 RMS(Cart)= 0.00012345 RMS(Int)= 0.01089140 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01089140 Iteration 1 RMS(Cart)= 0.00509689 RMS(Int)= 0.00248000 Iteration 2 RMS(Cart)= 0.00116045 RMS(Int)= 0.00268946 Iteration 3 RMS(Cart)= 0.00026448 RMS(Int)= 0.00278972 Iteration 4 RMS(Cart)= 0.00006029 RMS(Int)= 0.00281487 Iteration 5 RMS(Cart)= 0.00001375 RMS(Int)= 0.00282072 Iteration 6 RMS(Cart)= 0.00000313 RMS(Int)= 0.00282206 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00282236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.071724 0.000075 -3.739440 2 8 0 -0.278369 -0.000035 3.545629 3 1 0 0.485633 -0.000065 2.948003 4 1 0 -1.039557 0.000025 2.954106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.288000 0.000000 3 H 6.710629 0.969978 0.000000 4 H 6.763155 0.964007 1.525203 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.4268619 1.0467836 1.0442499 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7446689428 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7440904618 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008649 0.000001 -0.012054 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353190715 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021886 -0.000000006 0.000661822 2 8 0.004607008 -0.000000129 -0.003996435 3 1 -0.004700527 0.000000163 0.003475858 4 1 0.000115405 -0.000000028 -0.000141246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700527 RMS 0.002446840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005391925 RMS 0.002154935 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 160 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13207 R2 0.02491 0.05943 R3 0.29844 0.10328 1.42727 R4 0.00425 -0.00523 -0.00529 0.55422 A1 0.04725 -0.00635 0.08761 0.01635 0.10740 A2 -0.06437 0.01646 -0.28439 -0.00707 -0.03839 A3 -0.00323 -0.00155 -0.00330 0.00083 0.00057 A2 A3 A2 0.11527 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02014 0.02529 0.09988 0.55481 1.43092 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.70961284D-05 EMin= 2.01423036D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02076611 RMS(Int)= 0.00025782 Iteration 2 RMS(Cart)= 0.00024746 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001896 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.77232 -0.00137 0.00000 0.00000 0.00000 13.77232 R2 12.68125 0.00071 0.00000 0.04058 0.04061 12.72186 R3 1.83299 -0.00539 0.00000 -0.01133 -0.01131 1.82168 R4 1.82171 -0.00000 0.00000 -0.00004 -0.00004 1.82167 A1 1.81716 -0.00033 0.00000 0.00017 0.00017 1.81733 A2 2.15146 0.00097 0.00000 -0.02345 -0.02341 2.12805 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005133 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.037662 0.001800 NO RMS Displacement 0.020734 0.001200 NO Predicted change in Energy=-3.361010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.076512 0.000075 -3.740443 2 8 0 -0.284081 -0.000036 3.544601 3 1 0 0.488405 -0.000065 2.967933 4 1 0 -1.031828 0.000025 2.936206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.288000 0.000000 3 H 6.732119 0.963992 0.000000 4 H 6.744647 0.963987 1.520564 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7749316 1.0467380 1.0442182 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7725845266 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7720060522 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007788 -0.000001 -0.001519 Rot= 1.000000 -0.000000 -0.000008 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353224486 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020046 -0.000000005 0.000661118 2 8 -0.000001469 0.000000072 -0.000658026 3 1 0.000022955 -0.000000034 -0.000004439 4 1 -0.000001439 -0.000000034 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661118 RMS 0.000269418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513098 RMS 0.000220717 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 160 out of 251 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= -3.38D-05 DEPred=-3.36D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 3.3498D-01 1.4466D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13237 R2 0.02482 0.05932 R3 0.29989 0.10311 1.43376 R4 0.00425 -0.00523 -0.00531 0.55422 A1 0.04735 -0.00637 0.08807 0.01635 0.10743 A2 -0.06472 0.01652 -0.28599 -0.00707 -0.03850 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00057 A2 A3 A2 0.11566 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02016 0.02529 0.09992 0.55481 1.44488 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01558179D-02 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00008580 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.77232 -0.00051 0.00000 0.00000 0.00000 13.77232 R2 12.72186 -0.00015 0.00007 0.00011 0.00017 12.72204 R3 1.82168 -0.00007 -0.00002 -0.00000 -0.00002 1.82166 R4 1.82167 0.00000 -0.00000 0.00000 -0.00000 1.82167 A1 1.81733 0.00000 0.00000 0.00002 0.00002 1.81735 A2 2.12805 -0.00023 -0.00004 -0.00007 -0.00011 2.12794 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.485278D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.288 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7321 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1252 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9281 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242996 RMS(Int)= 0.01089498 Iteration 2 RMS(Cart)= 0.00012353 RMS(Int)= 0.01089423 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01089423 Iteration 1 RMS(Cart)= 0.00509977 RMS(Int)= 0.00248194 Iteration 2 RMS(Cart)= 0.00116171 RMS(Int)= 0.00269164 Iteration 3 RMS(Cart)= 0.00026491 RMS(Int)= 0.00279207 Iteration 4 RMS(Cart)= 0.00006042 RMS(Int)= 0.00281728 Iteration 5 RMS(Cart)= 0.00001378 RMS(Int)= 0.00282314 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00282448 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.070793 0.000076 -3.763472 2 8 0 -0.278220 -0.000035 3.553588 3 1 0 0.485143 -0.000065 2.955147 4 1 0 -1.040147 0.000024 2.963034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.320000 0.000000 3 H 6.741580 0.969977 0.000000 4 H 6.795993 0.963996 1.525310 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3853326 1.0375770 1.0350874 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7151818241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7146034737 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008632 0.000001 -0.012063 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353150845 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021755 -0.000000007 0.000652641 2 8 0.004609017 -0.000000146 -0.003996844 3 1 -0.004702104 0.000000176 0.003486284 4 1 0.000114842 -0.000000023 -0.000142081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702104 RMS 0.002448495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395548 RMS 0.002156434 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 161 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13237 R2 0.02482 0.05932 R3 0.29989 0.10311 1.43376 R4 0.00425 -0.00523 -0.00531 0.55422 A1 0.04735 -0.00637 0.08807 0.01635 0.10743 A2 -0.06472 0.01652 -0.28599 -0.00707 -0.03850 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00057 A2 A3 A2 0.11566 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.02005 0.02529 0.09987 0.55481 1.43729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.73627346D-05 EMin= 2.00537834D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02089895 RMS(Int)= 0.00026130 Iteration 2 RMS(Cart)= 0.00025076 RMS(Int)= 0.00001950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001950 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.83279 -0.00137 0.00000 0.00000 0.00000 13.83279 R2 12.73974 0.00071 0.00000 0.04080 0.04083 12.78057 R3 1.83299 -0.00540 0.00000 -0.01135 -0.01133 1.82166 R4 1.82169 -0.00000 0.00000 -0.00004 -0.00004 1.82165 A1 1.81735 -0.00033 0.00000 0.00017 0.00017 1.81752 A2 2.15312 0.00097 0.00000 -0.02361 -0.02357 2.12955 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005137 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.037890 0.001800 NO RMS Displacement 0.020865 0.001200 NO Predicted change in Energy=-3.374428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.075591 0.000076 -3.764469 2 8 0 -0.283988 -0.000036 3.552564 3 1 0 0.487962 -0.000065 2.975197 4 1 0 -1.032400 0.000025 2.945004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.320000 0.000000 3 H 6.763186 0.963981 0.000000 4 H 6.777352 0.963976 1.520662 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7226403 1.0375324 1.0350564 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7431501567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7425718128 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007834 -0.000001 -0.001511 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353184754 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019899 -0.000000005 0.000651917 2 8 -0.000005008 0.000000064 -0.000647819 3 1 0.000026439 -0.000000030 -0.000005508 4 1 -0.000001532 -0.000000029 0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651917 RMS 0.000265490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506061 RMS 0.000217775 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 161 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-05 DEPred=-3.37D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 3.3498D-01 1.4546D-01 Trust test= 1.00D+00 RLast= 4.85D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13269 R2 0.02473 0.05918 R3 0.30147 0.10294 1.44099 R4 0.00424 -0.00522 -0.00533 0.55422 A1 0.04745 -0.00638 0.08857 0.01635 0.10747 A2 -0.06510 0.01657 -0.28773 -0.00707 -0.03862 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00056 A2 A3 A2 0.11607 A3 -0.00109 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02006 0.02529 0.09991 0.55481 1.45208 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00568345D-02 Quartic linear search produced a step of 0.00181. Iteration 1 RMS(Cart)= 0.00009743 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.83279 -0.00051 0.00000 0.00000 0.00000 13.83280 R2 12.78057 -0.00015 0.00007 0.00012 0.00019 12.78076 R3 1.82166 -0.00007 -0.00002 -0.00000 -0.00002 1.82164 R4 1.82165 0.00000 -0.00000 0.00000 0.00000 1.82165 A1 1.81752 0.00000 0.00000 0.00002 0.00002 1.81754 A2 2.12955 -0.00022 -0.00004 -0.00008 -0.00013 2.12942 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.110884D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.32 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7632 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1363 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0142 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243140 RMS(Int)= 0.01089737 Iteration 2 RMS(Cart)= 0.00012362 RMS(Int)= 0.01089662 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01089662 Iteration 1 RMS(Cart)= 0.00510233 RMS(Int)= 0.00248358 Iteration 2 RMS(Cart)= 0.00116281 RMS(Int)= 0.00269348 Iteration 3 RMS(Cart)= 0.00026527 RMS(Int)= 0.00279406 Iteration 4 RMS(Cart)= 0.00006053 RMS(Int)= 0.00281931 Iteration 5 RMS(Cart)= 0.00001381 RMS(Int)= 0.00282519 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00282654 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069895 0.000076 -3.787503 2 8 0 -0.278125 -0.000034 3.561547 3 1 0 0.484695 -0.000066 2.962416 4 1 0 -1.040691 0.000024 2.971836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.352000 0.000000 3 H 6.772664 0.969975 0.000000 4 H 6.828698 0.963985 1.525415 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3429176 1.0284913 1.0260448 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6859618182 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6853835942 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008614 0.000001 -0.012071 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353111553 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021597 -0.000000007 0.000643474 2 8 0.004610591 -0.000000161 -0.003995878 3 1 -0.004703215 0.000000186 0.003495117 4 1 0.000114221 -0.000000018 -0.000142713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703215 RMS 0.002449636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005398252 RMS 0.002157511 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 162 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13269 R2 0.02473 0.05918 R3 0.30147 0.10294 1.44099 R4 0.00424 -0.00522 -0.00533 0.55422 A1 0.04745 -0.00638 0.08857 0.01635 0.10747 A2 -0.06510 0.01657 -0.28773 -0.00707 -0.03862 A3 -0.00324 -0.00155 -0.00331 0.00083 0.00056 A2 A3 A2 0.11607 A3 -0.00109 0.02530 ITU= 0 Eigenvalues --- 0.01995 0.02529 0.09987 0.55481 1.44445 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75854645D-05 EMin= 1.99548043D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02103066 RMS(Int)= 0.00026479 Iteration 2 RMS(Cart)= 0.00025405 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002004 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.89327 -0.00137 0.00000 0.00000 0.00000 13.89327 R2 12.79848 0.00072 0.00000 0.04102 0.04105 12.83953 R3 1.83299 -0.00540 0.00000 -0.01137 -0.01135 1.82164 R4 1.82167 -0.00000 0.00000 -0.00004 -0.00004 1.82163 A1 1.81754 -0.00033 0.00000 0.00017 0.00017 1.81771 A2 2.15460 0.00097 0.00000 -0.02378 -0.02373 2.13088 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.038117 0.001800 NO RMS Displacement 0.020996 0.001200 NO Predicted change in Energy=-3.385649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.074703 0.000076 -3.788495 2 8 0 -0.283948 -0.000035 3.560526 3 1 0 0.487560 -0.000065 2.982587 4 1 0 -1.032925 0.000025 2.953679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.352000 0.000000 3 H 6.794387 0.963970 0.000000 4 H 6.809927 0.963966 1.520759 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6699163 1.0284477 1.0260145 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.7139740849 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.7133958672 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007880 -0.000001 -0.001503 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353145574 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019731 -0.000000006 0.000642874 2 8 -0.000008071 0.000000057 -0.000637618 3 1 0.000029302 -0.000000026 -0.000006642 4 1 -0.000001500 -0.000000025 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642874 RMS 0.000261598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499071 RMS 0.000214849 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 162 out of 251 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= -3.40D-05 DEPred=-3.39D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 3.3498D-01 1.4626D-01 Trust test= 1.00D+00 RLast= 4.88D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13303 R2 0.02464 0.05902 R3 0.30315 0.10279 1.44883 R4 0.00424 -0.00522 -0.00535 0.55422 A1 0.04756 -0.00640 0.08909 0.01635 0.10750 A2 -0.06549 0.01662 -0.28958 -0.00706 -0.03874 A3 -0.00324 -0.00155 -0.00332 0.00083 0.00056 A2 A3 A2 0.11651 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01995 0.02529 0.09991 0.55481 1.45994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99510090D-02 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00010643 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.89327 -0.00050 0.00000 0.00000 0.00000 13.89327 R2 12.83953 -0.00014 0.00008 0.00013 0.00021 12.83974 R3 1.82164 -0.00006 -0.00002 -0.00000 -0.00002 1.82162 R4 1.82163 0.00000 -0.00000 0.00000 0.00000 1.82163 A1 1.81771 0.00000 0.00000 0.00002 0.00002 1.81773 A2 2.13088 -0.00022 -0.00004 -0.00009 -0.00014 2.13074 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.386728D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.352 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7944 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1474 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0901 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243321 RMS(Int)= 0.01089933 Iteration 2 RMS(Cart)= 0.00012371 RMS(Int)= 0.01089858 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01089858 Iteration 1 RMS(Cart)= 0.00510456 RMS(Int)= 0.00248493 Iteration 2 RMS(Cart)= 0.00116374 RMS(Int)= 0.00269499 Iteration 3 RMS(Cart)= 0.00026558 RMS(Int)= 0.00279569 Iteration 4 RMS(Cart)= 0.00006063 RMS(Int)= 0.00282098 Iteration 5 RMS(Cart)= 0.00001384 RMS(Int)= 0.00282687 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00282822 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069029 0.000076 -3.811533 2 8 0 -0.278082 -0.000034 3.569506 3 1 0 0.484287 -0.000066 2.969807 4 1 0 -1.041193 0.000023 2.980517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.384000 0.000000 3 H 6.803876 0.969972 0.000000 4 H 6.861272 0.963975 1.525518 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2992462 1.0195245 1.0171202 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6570028576 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6564247559 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008599 0.000001 -0.012078 Rot= 1.000000 0.000000 0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353072825 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021424 -0.000000007 0.000634558 2 8 0.004612221 -0.000000173 -0.003993733 3 1 -0.004704404 0.000000195 0.003502602 4 1 0.000113607 -0.000000015 -0.000143427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704404 RMS 0.002450489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005400565 RMS 0.002158398 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 163 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13303 R2 0.02464 0.05902 R3 0.30315 0.10279 1.44883 R4 0.00424 -0.00522 -0.00535 0.55422 A1 0.04756 -0.00640 0.08909 0.01635 0.10750 A2 -0.06549 0.01662 -0.28958 -0.00706 -0.03874 A3 -0.00324 -0.00155 -0.00332 0.00083 0.00056 A2 A3 A2 0.11651 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01985 0.02529 0.09987 0.55481 1.45226 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.77794966D-05 EMin= 1.98490485D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116466 RMS(Int)= 0.00026837 Iteration 2 RMS(Cart)= 0.00025742 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002058 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.95374 -0.00136 0.00000 0.00000 0.00000 13.95374 R2 12.85746 0.00072 0.00000 0.04124 0.04127 12.89874 R3 1.83298 -0.00540 0.00000 -0.01138 -0.01136 1.82162 R4 1.82165 -0.00000 0.00000 -0.00004 -0.00004 1.82161 A1 1.81774 -0.00033 0.00000 0.00017 0.00017 1.81790 A2 2.15592 0.00098 0.00000 -0.02394 -0.02389 2.13203 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.038346 0.001800 NO RMS Displacement 0.021129 0.001200 NO Predicted change in Energy=-3.395433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.073847 0.000077 -3.812521 2 8 0 -0.283962 -0.000035 3.568489 3 1 0 0.487196 -0.000066 2.990099 4 1 0 -1.033403 0.000024 2.962231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.384000 0.000000 3 H 6.825717 0.963960 0.000000 4 H 6.842369 0.963956 1.520854 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6186577 1.0194818 1.0170905 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6850519221 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6844738265 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007927 -0.000001 -0.001496 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353106943 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019537 -0.000000006 0.000633880 2 8 -0.000010447 0.000000051 -0.000628483 3 1 0.000031792 -0.000000023 -0.000007179 4 1 -0.000001808 -0.000000022 0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633880 RMS 0.000257933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492067 RMS 0.000211907 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 163 out of 251 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= -3.41D-05 DEPred=-3.40D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 3.3498D-01 1.4707D-01 Trust test= 1.00D+00 RLast= 4.90D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13338 R2 0.02455 0.05885 R3 0.30491 0.10265 1.45715 R4 0.00424 -0.00521 -0.00537 0.55422 A1 0.04769 -0.00642 0.08969 0.01635 0.10754 A2 -0.06589 0.01666 -0.29149 -0.00706 -0.03888 A3 -0.00324 -0.00154 -0.00333 0.00083 0.00056 A2 A3 A2 0.11695 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02529 0.09991 0.55481 1.46832 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98418335D-02 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00010775 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.95374 -0.00049 0.00000 0.00000 0.00000 13.95374 R2 12.89874 -0.00014 0.00008 0.00014 0.00022 12.89895 R3 1.82162 -0.00006 -0.00002 -0.00000 -0.00002 1.82160 R4 1.82161 0.00000 -0.00000 -0.00000 -0.00000 1.82161 A1 1.81790 0.00000 0.00000 0.00002 0.00002 1.81792 A2 2.13203 -0.00022 -0.00004 -0.00010 -0.00014 2.13189 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-8.438059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.384 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8257 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1581 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1562 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243537 RMS(Int)= 0.01090087 Iteration 2 RMS(Cart)= 0.00012380 RMS(Int)= 0.01090012 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090012 Iteration 1 RMS(Cart)= 0.00510649 RMS(Int)= 0.00248598 Iteration 2 RMS(Cart)= 0.00116451 RMS(Int)= 0.00269618 Iteration 3 RMS(Cart)= 0.00026583 RMS(Int)= 0.00279696 Iteration 4 RMS(Cart)= 0.00006070 RMS(Int)= 0.00282229 Iteration 5 RMS(Cart)= 0.00001386 RMS(Int)= 0.00282819 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00282954 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.068194 0.000077 -3.835564 2 8 0 -0.278088 -0.000033 3.577464 3 1 0 0.483921 -0.000067 2.977315 4 1 0 -1.041655 0.000023 2.989082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.416000 0.000000 3 H 6.835215 0.969968 0.000000 4 H 6.893724 0.963964 1.525622 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2523923 1.0106745 1.0083114 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6283009355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6277229521 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008587 0.000001 -0.012086 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353034649 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021231 -0.000000008 0.000625764 2 8 0.004613806 -0.000000181 -0.003989839 3 1 -0.004705971 0.000000201 0.003508454 4 1 0.000113397 -0.000000012 -0.000144379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705971 RMS 0.002450972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005402533 RMS 0.002159121 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 164 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13338 R2 0.02455 0.05885 R3 0.30491 0.10265 1.45715 R4 0.00424 -0.00521 -0.00537 0.55422 A1 0.04769 -0.00642 0.08969 0.01635 0.10754 A2 -0.06589 0.01666 -0.29149 -0.00706 -0.03888 A3 -0.00324 -0.00154 -0.00333 0.00083 0.00056 A2 A3 A2 0.11695 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01974 0.02529 0.09987 0.55481 1.46059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.79361681D-05 EMin= 1.97400612D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02129467 RMS(Int)= 0.00027187 Iteration 2 RMS(Cart)= 0.00026072 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002111 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.01421 -0.00136 0.00000 0.00000 0.00000 14.01421 R2 12.91668 0.00073 0.00000 0.04145 0.04149 12.95817 R3 1.83297 -0.00540 0.00000 -0.01139 -0.01137 1.82160 R4 1.82163 -0.00000 0.00000 -0.00003 -0.00003 1.82159 A1 1.81793 -0.00033 0.00000 0.00016 0.00016 1.81809 A2 2.15706 0.00098 0.00000 -0.02409 -0.02404 2.13302 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005145 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.038568 0.001800 NO RMS Displacement 0.021258 0.001200 NO Predicted change in Energy=-3.403348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.073021 0.000077 -3.836548 2 8 0 -0.284024 -0.000035 3.576449 3 1 0 0.486870 -0.000066 2.997725 4 1 0 -1.033841 0.000024 2.970671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.416000 0.000000 3 H 6.857168 0.963951 0.000000 4 H 6.874693 0.963946 1.520951 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5655358 1.0106326 1.0082823 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6563781102 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6558001328 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007973 -0.000001 -0.001489 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353068851 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019327 -0.000000006 0.000625086 2 8 -0.000011694 0.000000047 -0.000619338 3 1 0.000032882 -0.000000021 -0.000007403 4 1 -0.000001860 -0.000000020 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625086 RMS 0.000254291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485400 RMS 0.000209083 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 164 out of 251 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= -3.42D-05 DEPred=-3.40D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 3.3498D-01 1.4784D-01 Trust test= 1.00D+00 RLast= 4.93D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13373 R2 0.02446 0.05866 R3 0.30670 0.10252 1.46583 R4 0.00424 -0.00521 -0.00539 0.55422 A1 0.04781 -0.00644 0.09029 0.01635 0.10759 A2 -0.06630 0.01669 -0.29347 -0.00705 -0.03901 A3 -0.00324 -0.00154 -0.00334 0.00083 0.00056 A2 A3 A2 0.11740 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01973 0.02529 0.09991 0.55481 1.47710 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97266331D-02 Quartic linear search produced a step of 0.00209. Iteration 1 RMS(Cart)= 0.00011729 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.01421 -0.00049 0.00000 0.00000 0.00000 14.01421 R2 12.95817 -0.00014 0.00009 0.00014 0.00023 12.95840 R3 1.82160 -0.00006 -0.00002 -0.00000 -0.00002 1.82158 R4 1.82159 0.00000 -0.00000 0.00000 0.00000 1.82159 A1 1.81809 0.00000 0.00000 0.00002 0.00002 1.81811 A2 2.13302 -0.00022 -0.00005 -0.00010 -0.00015 2.13286 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-9.562760D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.416 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8572 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1689 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2128 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02243788 RMS(Int)= 0.01090199 Iteration 2 RMS(Cart)= 0.00012389 RMS(Int)= 0.01090124 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090124 Iteration 1 RMS(Cart)= 0.00510811 RMS(Int)= 0.00248675 Iteration 2 RMS(Cart)= 0.00116512 RMS(Int)= 0.00269704 Iteration 3 RMS(Cart)= 0.00026603 RMS(Int)= 0.00279790 Iteration 4 RMS(Cart)= 0.00006076 RMS(Int)= 0.00282324 Iteration 5 RMS(Cart)= 0.00001388 RMS(Int)= 0.00282915 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283050 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00283081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.067390 0.000077 -3.859594 2 8 0 -0.278147 -0.000033 3.585423 3 1 0 0.483595 -0.000067 2.984942 4 1 0 -1.042074 0.000023 2.997525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.448000 0.000000 3 H 6.866678 0.969963 0.000000 4 H 6.926045 0.963955 1.525721 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2057812 1.0019393 0.9996166 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5998572640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5992793950 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008572 0.000001 -0.012090 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352997029 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000021026 -0.000000008 0.000617097 2 8 0.004614757 -0.000000187 -0.003984981 3 1 -0.004706621 0.000000205 0.003512849 4 1 0.000112890 -0.000000010 -0.000144964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706621 RMS 0.002450909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403325 RMS 0.002159317 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 165 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13373 R2 0.02446 0.05866 R3 0.30670 0.10252 1.46583 R4 0.00424 -0.00521 -0.00539 0.55422 A1 0.04781 -0.00644 0.09029 0.01635 0.10759 A2 -0.06630 0.01669 -0.29347 -0.00705 -0.03901 A3 -0.00324 -0.00154 -0.00334 0.00083 0.00056 A2 A3 A2 0.11740 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01963 0.02529 0.09987 0.55481 1.46933 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.80522246D-05 EMin= 1.96251465D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02141946 RMS(Int)= 0.00027526 Iteration 2 RMS(Cart)= 0.00026391 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002163 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.07468 -0.00135 0.00000 0.00000 0.00000 14.07468 R2 12.97614 0.00073 0.00000 0.04166 0.04170 13.01784 R3 1.83296 -0.00540 0.00000 -0.01140 -0.01138 1.82158 R4 1.82161 -0.00000 0.00000 -0.00003 -0.00003 1.82158 A1 1.81812 -0.00033 0.00000 0.00016 0.00016 1.81828 A2 2.15804 0.00099 0.00000 -0.02425 -0.02420 2.13384 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.038784 0.001800 NO RMS Displacement 0.021382 0.001200 NO Predicted change in Energy=-3.409228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.072225 0.000077 -3.860575 2 8 0 -0.284137 -0.000035 3.584410 3 1 0 0.486582 -0.000066 3.005466 4 1 0 -1.034236 0.000024 2.978996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.448000 0.000000 3 H 6.888743 0.963941 0.000000 4 H 6.906895 0.963937 1.521048 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5121928 1.0018981 0.9995879 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.6279547438 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.6273768807 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008017 -0.000001 -0.001485 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.353031291 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019103 -0.000000006 0.000616399 2 8 -0.000013183 0.000000045 -0.000610153 3 1 0.000034001 -0.000000020 -0.000007880 4 1 -0.000001715 -0.000000019 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616399 RMS 0.000250665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478721 RMS 0.000206254 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 165 out of 251 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= -3.43D-05 DEPred=-3.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 3.3498D-01 1.4860D-01 Trust test= 1.00D+00 RLast= 4.95D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13409 R2 0.02438 0.05846 R3 0.30854 0.10239 1.47484 R4 0.00423 -0.00521 -0.00541 0.55422 A1 0.04793 -0.00645 0.09089 0.01634 0.10763 A2 -0.06671 0.01672 -0.29550 -0.00705 -0.03915 A3 -0.00324 -0.00154 -0.00336 0.00083 0.00056 A2 A3 A2 0.11786 A3 -0.00108 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01961 0.02529 0.09991 0.55481 1.48625 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96083399D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00012372 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.07468 -0.00048 0.00000 0.00000 0.00000 14.07468 R2 13.01784 -0.00014 0.00009 0.00015 0.00024 13.01808 R3 1.82158 -0.00006 -0.00002 -0.00000 -0.00002 1.82156 R4 1.82158 0.00000 -0.00000 0.00000 0.00000 1.82158 A1 1.81828 0.00000 0.00000 0.00002 0.00002 1.81830 A2 2.13384 -0.00022 -0.00005 -0.00010 -0.00016 2.13368 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.033425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.448 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8887 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1797 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.26 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02244071 RMS(Int)= 0.01090270 Iteration 2 RMS(Cart)= 0.00012398 RMS(Int)= 0.01090195 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090195 Iteration 1 RMS(Cart)= 0.00510943 RMS(Int)= 0.00248725 Iteration 2 RMS(Cart)= 0.00116557 RMS(Int)= 0.00269760 Iteration 3 RMS(Cart)= 0.00026617 RMS(Int)= 0.00279849 Iteration 4 RMS(Cart)= 0.00006080 RMS(Int)= 0.00282386 Iteration 5 RMS(Cart)= 0.00001389 RMS(Int)= 0.00282976 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283112 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00283143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.066616 0.000078 -3.883623 2 8 0 -0.278253 -0.000033 3.593382 3 1 0 0.483307 -0.000067 2.992682 4 1 0 -1.042454 0.000023 3.005856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.480000 0.000000 3 H 6.898260 0.969956 0.000000 4 H 6.958245 0.963946 1.525818 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1577312 0.9933169 0.9910337 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5716662188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5710884606 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008560 0.000001 -0.012094 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352959950 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020815 -0.000000008 0.000608580 2 8 0.004615434 -0.000000191 -0.003978845 3 1 -0.004707008 0.000000208 0.003515815 4 1 0.000112389 -0.000000009 -0.000145551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707008 RMS 0.002450424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403405 RMS 0.002159192 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 166 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13409 R2 0.02438 0.05846 R3 0.30854 0.10239 1.47484 R4 0.00423 -0.00521 -0.00541 0.55422 A1 0.04793 -0.00645 0.09089 0.01634 0.10763 A2 -0.06671 0.01672 -0.29550 -0.00705 -0.03915 A3 -0.00324 -0.00154 -0.00336 0.00083 0.00056 A2 A3 A2 0.11786 A3 -0.00108 0.02530 ITU= 0 Eigenvalues --- 0.01951 0.02529 0.09987 0.55481 1.47844 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81358049D-05 EMin= 1.95071823D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02154260 RMS(Int)= 0.00027863 Iteration 2 RMS(Cart)= 0.00026707 RMS(Int)= 0.00002213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002213 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.13515 -0.00135 0.00000 0.00000 0.00000 14.13515 R2 13.03582 0.00073 0.00000 0.04187 0.04190 13.07773 R3 1.83295 -0.00540 0.00000 -0.01141 -0.01138 1.82157 R4 1.82159 -0.00000 0.00000 -0.00003 -0.00003 1.82156 A1 1.81830 -0.00033 0.00000 0.00016 0.00016 1.81846 A2 2.15885 0.00099 0.00000 -0.02439 -0.02434 2.13451 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.038996 0.001800 NO RMS Displacement 0.021504 0.001200 NO Predicted change in Energy=-3.413480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.071458 0.000078 -3.884601 2 8 0 -0.284297 -0.000035 3.592370 3 1 0 0.486328 -0.000066 3.013318 4 1 0 -1.034589 0.000024 2.987210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.480000 0.000000 3 H 6.920434 0.963932 0.000000 4 H 6.938978 0.963928 1.521142 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.4597960 0.9932764 0.9910055 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5997773909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5991996384 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008061 -0.000001 -0.001480 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352994255 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018867 -0.000000006 0.000607848 2 8 -0.000014194 0.000000044 -0.000601579 3 1 0.000034939 -0.000000020 -0.000008015 4 1 -0.000001878 -0.000000018 0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607848 RMS 0.000247188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472134 RMS 0.000203456 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 166 out of 251 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 3.3498D-01 1.4934D-01 Trust test= 1.01D+00 RLast= 4.98D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13446 R2 0.02430 0.05824 R3 0.31042 0.10228 1.48411 R4 0.00423 -0.00520 -0.00543 0.55422 A1 0.04806 -0.00646 0.09153 0.01634 0.10767 A2 -0.06713 0.01674 -0.29756 -0.00704 -0.03929 A3 -0.00325 -0.00154 -0.00337 0.00083 0.00056 A2 A3 A2 0.11831 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01949 0.02529 0.09991 0.55481 1.49570 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94884708D-02 Quartic linear search produced a step of 0.00226. Iteration 1 RMS(Cart)= 0.00012631 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.13515 -0.00047 0.00000 0.00000 0.00000 14.13515 R2 13.07773 -0.00014 0.00009 0.00015 0.00025 13.07797 R3 1.82157 -0.00005 -0.00003 -0.00000 -0.00003 1.82154 R4 1.82156 0.00000 -0.00000 0.00000 0.00000 1.82156 A1 1.81846 0.00000 0.00000 0.00002 0.00002 1.81848 A2 2.13451 -0.00021 -0.00005 -0.00011 -0.00016 2.13435 A3 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.097109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.48 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9204 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.1902 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2984 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02244387 RMS(Int)= 0.01090304 Iteration 2 RMS(Cart)= 0.00012407 RMS(Int)= 0.01090229 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090229 Iteration 1 RMS(Cart)= 0.00511048 RMS(Int)= 0.00248748 Iteration 2 RMS(Cart)= 0.00116589 RMS(Int)= 0.00269786 Iteration 3 RMS(Cart)= 0.00026626 RMS(Int)= 0.00279877 Iteration 4 RMS(Cart)= 0.00006082 RMS(Int)= 0.00282414 Iteration 5 RMS(Cart)= 0.00001389 RMS(Int)= 0.00283005 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283141 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00283172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.065869 0.000078 -3.907652 2 8 0 -0.278405 -0.000033 3.601341 3 1 0 0.483056 -0.000067 3.000530 4 1 0 -1.042798 0.000022 3.014078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.512000 0.000000 3 H 6.929956 0.969947 0.000000 4 H 6.990332 0.963937 1.525915 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1075589 0.9848054 0.9825608 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5437240651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5431464142 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008549 0.000001 -0.012098 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352923402 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020600 -0.000000008 0.000600231 2 8 0.004615731 -0.000000192 -0.003971248 3 1 -0.004707242 0.000000209 0.003517238 4 1 0.000112111 -0.000000009 -0.000146221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707242 RMS 0.002449482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005402778 RMS 0.002158759 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 167 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13446 R2 0.02430 0.05824 R3 0.31042 0.10228 1.48411 R4 0.00423 -0.00520 -0.00543 0.55422 A1 0.04806 -0.00646 0.09153 0.01634 0.10767 A2 -0.06713 0.01674 -0.29756 -0.00704 -0.03929 A3 -0.00325 -0.00154 -0.00337 0.00083 0.00056 A2 A3 A2 0.11831 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01939 0.02529 0.09987 0.55481 1.48784 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81860483D-05 EMin= 1.93877246D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02166185 RMS(Int)= 0.00028192 Iteration 2 RMS(Cart)= 0.00027016 RMS(Int)= 0.00002262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002262 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.19562 -0.00134 0.00000 0.00000 0.00000 14.19562 R2 13.09572 0.00074 0.00000 0.04207 0.04210 13.13782 R3 1.83293 -0.00540 0.00000 -0.01141 -0.01139 1.82155 R4 1.82158 0.00000 0.00000 -0.00003 -0.00003 1.82154 A1 1.81849 -0.00034 0.00000 0.00016 0.00016 1.81864 A2 2.15951 0.00099 0.00000 -0.02454 -0.02449 2.13503 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.039201 0.001800 NO RMS Displacement 0.021622 0.001200 NO Predicted change in Energy=-3.416062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.070718 0.000078 -3.908627 2 8 0 -0.284502 -0.000035 3.600330 3 1 0 0.486109 -0.000066 3.021274 4 1 0 -1.034905 0.000023 2.995321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.512000 0.000000 3 H 6.952236 0.963923 0.000000 4 H 6.970951 0.963919 1.521235 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.4069001 0.9847655 0.9825330 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5718417475 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5712641021 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008103 -0.000001 -0.001476 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352957734 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018625 -0.000000006 0.000599514 2 8 -0.000014846 0.000000044 -0.000593193 3 1 0.000035379 -0.000000019 -0.000008119 4 1 -0.000001908 -0.000000018 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599514 RMS 0.000243787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465700 RMS 0.000200709 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 167 out of 251 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= -3.43D-05 DEPred=-3.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 3.3498D-01 1.5006D-01 Trust test= 1.00D+00 RLast= 5.00D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13482 R2 0.02423 0.05802 R3 0.31230 0.10218 1.49355 R4 0.00422 -0.00520 -0.00546 0.55422 A1 0.04818 -0.00648 0.09218 0.01634 0.10771 A2 -0.06754 0.01676 -0.29963 -0.00704 -0.03943 A3 -0.00325 -0.00154 -0.00338 0.00083 0.00056 A2 A3 A2 0.11877 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01937 0.02529 0.09991 0.55481 1.50535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93685776D-02 Quartic linear search produced a step of 0.00231. Iteration 1 RMS(Cart)= 0.00012819 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.19562 -0.00047 0.00000 0.00000 0.00000 14.19562 R2 13.13782 -0.00013 0.00010 0.00015 0.00025 13.13807 R3 1.82155 -0.00005 -0.00003 -0.00000 -0.00003 1.82152 R4 1.82154 0.00000 -0.00000 0.00000 0.00000 1.82154 A1 1.81864 0.00000 0.00000 0.00002 0.00002 1.81866 A2 2.13503 -0.00021 -0.00006 -0.00011 -0.00016 2.13487 A3 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.127448D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.512 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9522 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2006 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3282 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02244732 RMS(Int)= 0.01090300 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.01090225 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090225 Iteration 1 RMS(Cart)= 0.00511125 RMS(Int)= 0.00248745 Iteration 2 RMS(Cart)= 0.00116606 RMS(Int)= 0.00269783 Iteration 3 RMS(Cart)= 0.00026630 RMS(Int)= 0.00279875 Iteration 4 RMS(Cart)= 0.00006083 RMS(Int)= 0.00282411 Iteration 5 RMS(Cart)= 0.00001390 RMS(Int)= 0.00283002 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283138 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00283169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.065149 0.000078 -3.931680 2 8 0 -0.278602 -0.000033 3.609300 3 1 0 0.482841 -0.000067 3.008480 4 1 0 -1.043107 0.000022 3.022197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.544000 0.000000 3 H 6.961760 0.969938 0.000000 4 H 7.022307 0.963928 1.526009 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0563344 0.9764028 0.9741961 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5160271499 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5154496028 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008539 0.000001 -0.012101 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352887372 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020376 -0.000000008 0.000592109 2 8 0.004615891 -0.000000193 -0.003962689 3 1 -0.004707285 0.000000209 0.003517419 4 1 0.000111770 -0.000000009 -0.000146838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707285 RMS 0.002448217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005401601 RMS 0.002158070 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 168 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13482 R2 0.02423 0.05802 R3 0.31230 0.10218 1.49355 R4 0.00422 -0.00520 -0.00546 0.55422 A1 0.04818 -0.00648 0.09218 0.01634 0.10771 A2 -0.06754 0.01676 -0.29963 -0.00704 -0.03943 A3 -0.00325 -0.00154 -0.00338 0.00083 0.00056 A2 A3 A2 0.11877 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01927 0.02529 0.09987 0.55481 1.49745 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81996534D-05 EMin= 1.92683058D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02177337 RMS(Int)= 0.00028503 Iteration 2 RMS(Cart)= 0.00027306 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002307 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.25609 -0.00133 0.00000 0.00000 0.00000 14.25609 R2 13.15582 0.00074 0.00000 0.04225 0.04229 13.19811 R3 1.83292 -0.00540 0.00000 -0.01141 -0.01138 1.82153 R4 1.82156 0.00000 0.00000 -0.00003 -0.00003 1.82153 A1 1.81867 -0.00034 0.00000 0.00015 0.00015 1.81882 A2 2.16003 0.00099 0.00000 -0.02467 -0.02462 2.13541 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.039393 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-3.416807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.070002 0.000078 -3.932654 2 8 0 -0.284749 -0.000035 3.608289 3 1 0 0.485921 -0.000067 3.029326 4 1 0 -1.035186 0.000023 3.003336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.544000 0.000000 3 H 6.984140 0.963914 0.000000 4 H 7.002823 0.963911 1.521329 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3534051 0.9763635 0.9741687 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5441428867 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5435653450 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008142 -0.000001 -0.001473 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352921712 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018378 -0.000000006 0.000591416 2 8 -0.000014745 0.000000044 -0.000585190 3 1 0.000034998 -0.000000020 -0.000007955 4 1 -0.000001875 -0.000000019 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591416 RMS 0.000240498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459493 RMS 0.000198035 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 168 out of 251 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= -3.43D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5073D-01 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13518 R2 0.02416 0.05780 R3 0.31417 0.10208 1.50305 R4 0.00422 -0.00519 -0.00549 0.55422 A1 0.04831 -0.00649 0.09282 0.01634 0.10776 A2 -0.06795 0.01677 -0.30169 -0.00703 -0.03957 A3 -0.00325 -0.00153 -0.00339 0.00083 0.00056 A2 A3 A2 0.11921 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01925 0.02529 0.09991 0.55481 1.51510 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92492115D-02 Quartic linear search produced a step of 0.00240. Iteration 1 RMS(Cart)= 0.00013079 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.25609 -0.00046 0.00000 0.00000 0.00000 14.25609 R2 13.19811 -0.00013 0.00010 0.00015 0.00026 13.19837 R3 1.82153 -0.00005 -0.00003 -0.00000 -0.00003 1.82151 R4 1.82153 0.00000 -0.00000 0.00000 0.00000 1.82153 A1 1.81882 0.00000 0.00000 0.00002 0.00002 1.81884 A2 2.13541 -0.00021 -0.00006 -0.00011 -0.00017 2.13525 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.133747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.544 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9841 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2109 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3501 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02245106 RMS(Int)= 0.01090262 Iteration 2 RMS(Cart)= 0.00012426 RMS(Int)= 0.01090187 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.01090187 Iteration 1 RMS(Cart)= 0.00511176 RMS(Int)= 0.00248720 Iteration 2 RMS(Cart)= 0.00116609 RMS(Int)= 0.00269754 Iteration 3 RMS(Cart)= 0.00026629 RMS(Int)= 0.00279843 Iteration 4 RMS(Cart)= 0.00006082 RMS(Int)= 0.00282379 Iteration 5 RMS(Cart)= 0.00001389 RMS(Int)= 0.00282970 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283106 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00283137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.064454 0.000079 -3.955706 2 8 0 -0.278840 -0.000034 3.617259 3 1 0 0.482659 -0.000067 3.016526 4 1 0 -1.043381 0.000022 3.030218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.576000 0.000000 3 H 6.993665 0.969928 0.000000 4 H 7.054179 0.963920 1.526101 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0041352 0.9681074 0.9659378 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4885716241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4879941775 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008529 0.000001 -0.012102 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352851843 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000020146 -0.000000008 0.000584230 2 8 0.004615879 -0.000000191 -0.003953307 3 1 -0.004707163 0.000000208 0.003516431 4 1 0.000111431 -0.000000009 -0.000147354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707163 RMS 0.002446656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399929 RMS 0.002157148 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 169 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13518 R2 0.02416 0.05780 R3 0.31417 0.10208 1.50305 R4 0.00422 -0.00519 -0.00549 0.55422 A1 0.04831 -0.00649 0.09282 0.01634 0.10776 A2 -0.06795 0.01677 -0.30169 -0.00703 -0.03957 A3 -0.00325 -0.00153 -0.00339 0.00083 0.00056 A2 A3 A2 0.11921 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01915 0.02529 0.09987 0.55481 1.50716 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81806579D-05 EMin= 1.91494589D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02187804 RMS(Int)= 0.00028798 Iteration 2 RMS(Cart)= 0.00027582 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002350 Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.31656 -0.00133 0.00000 0.00000 0.00000 14.31656 R2 13.21611 0.00074 0.00000 0.04243 0.04247 13.25858 R3 1.83290 -0.00540 0.00000 -0.01140 -0.01138 1.82152 R4 1.82154 0.00000 0.00000 -0.00003 -0.00003 1.82151 A1 1.81885 -0.00034 0.00000 0.00015 0.00015 1.81900 A2 2.16041 0.00100 0.00000 -0.02480 -0.02474 2.13567 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.039574 0.001800 NO RMS Displacement 0.021836 0.001200 NO Predicted change in Energy=-3.415917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069310 0.000079 -3.956679 2 8 0 -0.285035 -0.000036 3.616249 3 1 0 0.485762 -0.000067 3.037468 4 1 0 -1.035434 0.000023 3.011260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.576000 0.000000 3 H 7.016138 0.963906 0.000000 4 H 7.034598 0.963903 1.521422 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3000492 0.9680686 0.9659106 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.5166787536 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.5161013122 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008178 -0.000001 -0.001471 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352886175 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018127 -0.000000006 0.000583554 2 8 -0.000014131 0.000000046 -0.000577719 3 1 0.000034120 -0.000000021 -0.000007523 4 1 -0.000001861 -0.000000020 0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583554 RMS 0.000237355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453486 RMS 0.000195430 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 169 out of 251 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= -3.43D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5135D-01 Trust test= 1.01D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13553 R2 0.02410 0.05757 R3 0.31602 0.10200 1.51253 R4 0.00422 -0.00519 -0.00551 0.55422 A1 0.04843 -0.00650 0.09346 0.01634 0.10780 A2 -0.06835 0.01677 -0.30373 -0.00703 -0.03971 A3 -0.00325 -0.00153 -0.00340 0.00083 0.00056 A2 A3 A2 0.11965 A3 -0.00107 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01913 0.02529 0.09991 0.55481 1.52485 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.91311520D-02 Quartic linear search produced a step of 0.00251. Iteration 1 RMS(Cart)= 0.00013233 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.31656 -0.00045 0.00000 0.00000 0.00000 14.31657 R2 13.25858 -0.00013 0.00011 0.00015 0.00026 13.25884 R3 1.82152 -0.00005 -0.00003 -0.00000 -0.00003 1.82149 R4 1.82151 0.00000 -0.00000 0.00000 0.00000 1.82151 A1 1.81900 0.00000 0.00000 0.00002 0.00002 1.81902 A2 2.13567 -0.00021 -0.00006 -0.00011 -0.00017 2.13550 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.122550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.576 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0161 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2211 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3648 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02245504 RMS(Int)= 0.01090192 Iteration 2 RMS(Cart)= 0.00012436 RMS(Int)= 0.01090117 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01090117 Iteration 1 RMS(Cart)= 0.00511204 RMS(Int)= 0.00248672 Iteration 2 RMS(Cart)= 0.00116601 RMS(Int)= 0.00269701 Iteration 3 RMS(Cart)= 0.00026623 RMS(Int)= 0.00279786 Iteration 4 RMS(Cart)= 0.00006080 RMS(Int)= 0.00282320 Iteration 5 RMS(Cart)= 0.00001389 RMS(Int)= 0.00282911 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00283046 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00283077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.063781 0.000079 -3.979732 2 8 0 -0.279116 -0.000034 3.625219 3 1 0 0.482507 -0.000067 3.024661 4 1 0 -1.043625 0.000022 3.038149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.608000 0.000000 3 H 7.025665 0.969917 0.000000 4 H 7.085954 0.963912 1.526192 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9507852 0.9599173 0.9577839 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4613543149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4607769656 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008521 0.000001 -0.012104 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352816800 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019912 -0.000000007 0.000576584 2 8 0.004615668 -0.000000188 -0.003943034 3 1 -0.004706908 0.000000205 0.003514281 4 1 0.000111152 -0.000000010 -0.000147831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706908 RMS 0.002444793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005397766 RMS 0.002156003 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 170 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13553 R2 0.02410 0.05757 R3 0.31602 0.10200 1.51253 R4 0.00422 -0.00519 -0.00551 0.55422 A1 0.04843 -0.00650 0.09346 0.01634 0.10780 A2 -0.06835 0.01677 -0.30373 -0.00703 -0.03971 A3 -0.00325 -0.00153 -0.00340 0.00083 0.00056 A2 A3 A2 0.11965 A3 -0.00107 0.02530 ITU= 0 Eigenvalues --- 0.01903 0.02529 0.09987 0.55481 1.51687 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81322609D-05 EMin= 1.90319588D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197601 RMS(Int)= 0.00029075 Iteration 2 RMS(Cart)= 0.00027841 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.37704 -0.00132 0.00000 0.00000 0.00000 14.37704 R2 13.27658 0.00074 0.00000 0.04259 0.04263 13.31922 R3 1.83288 -0.00540 0.00000 -0.01140 -0.01137 1.82151 R4 1.82153 0.00000 0.00000 -0.00003 -0.00003 1.82150 A1 1.81903 -0.00034 0.00000 0.00015 0.00015 1.81918 A2 2.16067 0.00100 0.00000 -0.02492 -0.02486 2.13580 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.039744 0.001800 NO RMS Displacement 0.021934 0.001200 NO Predicted change in Energy=-3.413552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.068639 0.000079 -3.980705 2 8 0 -0.285357 -0.000036 3.624208 3 1 0 0.485630 -0.000066 3.045693 4 1 0 -1.035650 0.000023 3.019101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.608000 0.000000 3 H 7.048225 0.963899 0.000000 4 H 7.066285 0.963896 1.521513 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2467965 0.9598790 0.9577571 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4894472070 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4888698628 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008212 -0.000001 -0.001469 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352851110 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017874 -0.000000005 0.000575925 2 8 -0.000013153 0.000000049 -0.000570608 3 1 0.000032872 -0.000000022 -0.000006958 4 1 -0.000001845 -0.000000021 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575925 RMS 0.000234327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447659 RMS 0.000192891 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 170 out of 251 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5194D-01 Trust test= 1.01D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13587 R2 0.02404 0.05735 R3 0.31783 0.10192 1.52190 R4 0.00421 -0.00519 -0.00554 0.55422 A1 0.04855 -0.00651 0.09409 0.01634 0.10784 A2 -0.06874 0.01677 -0.30573 -0.00702 -0.03985 A3 -0.00325 -0.00153 -0.00342 0.00083 0.00056 A2 A3 A2 0.12008 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01902 0.02529 0.09991 0.55481 1.53452 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90153377D-02 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00013283 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.37704 -0.00045 0.00000 0.00000 0.00000 14.37704 R2 13.31922 -0.00013 0.00011 0.00015 0.00026 13.31948 R3 1.82151 -0.00005 -0.00003 -0.00000 -0.00003 1.82148 R4 1.82150 0.00000 -0.00000 0.00000 0.00000 1.82150 A1 1.81918 0.00000 0.00000 0.00002 0.00002 1.81920 A2 2.13580 -0.00020 -0.00006 -0.00010 -0.00017 2.13564 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.091751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.608 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0482 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2311 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3726 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02245926 RMS(Int)= 0.01090093 Iteration 2 RMS(Cart)= 0.00012445 RMS(Int)= 0.01090018 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01090018 Iteration 1 RMS(Cart)= 0.00511210 RMS(Int)= 0.00248604 Iteration 2 RMS(Cart)= 0.00116581 RMS(Int)= 0.00269625 Iteration 3 RMS(Cart)= 0.00026614 RMS(Int)= 0.00279704 Iteration 4 RMS(Cart)= 0.00006077 RMS(Int)= 0.00282236 Iteration 5 RMS(Cart)= 0.00001388 RMS(Int)= 0.00282826 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00282962 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.063130 0.000079 -4.003758 2 8 0 -0.279428 -0.000034 3.633180 3 1 0 0.482383 -0.000067 3.032879 4 1 0 -1.043841 0.000022 3.045996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.640000 0.000000 3 H 7.057751 0.969905 0.000000 4 H 7.117642 0.963904 1.526280 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8965503 0.9518308 0.9497328 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4343719621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4337947072 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008513 0.000001 -0.012104 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352782227 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019674 -0.000000007 0.000569161 2 8 0.004615279 -0.000000183 -0.003931994 3 1 -0.004706505 0.000000201 0.003511084 4 1 0.000110901 -0.000000011 -0.000148251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706505 RMS 0.002442657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395149 RMS 0.002154651 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 171 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13587 R2 0.02404 0.05735 R3 0.31783 0.10192 1.52190 R4 0.00421 -0.00519 -0.00554 0.55422 A1 0.04855 -0.00651 0.09409 0.01634 0.10784 A2 -0.06874 0.01677 -0.30573 -0.00702 -0.03985 A3 -0.00325 -0.00153 -0.00342 0.00083 0.00056 A2 A3 A2 0.12008 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01892 0.02529 0.09987 0.55481 1.52650 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.80561163D-05 EMin= 1.89167363D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02206638 RMS(Int)= 0.00029334 Iteration 2 RMS(Cart)= 0.00028082 RMS(Int)= 0.00002426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002426 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.43751 -0.00131 0.00000 0.00000 0.00000 14.43751 R2 13.33722 0.00074 0.00000 0.04275 0.04279 13.38000 R3 1.83286 -0.00540 0.00000 -0.01139 -0.01136 1.82149 R4 1.82152 0.00000 0.00000 -0.00003 -0.00003 1.82148 A1 1.81920 -0.00034 0.00000 0.00015 0.00015 1.81935 A2 2.16080 0.00100 0.00000 -0.02503 -0.02497 2.13583 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.039901 0.001800 NO RMS Displacement 0.022023 0.001200 NO Predicted change in Energy=-3.409794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.067987 0.000079 -4.004730 2 8 0 -0.285712 -0.000036 3.632167 3 1 0 0.485523 -0.000066 3.053994 4 1 0 -1.035839 0.000023 3.026866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.640000 0.000000 3 H 7.080392 0.963892 0.000000 4 H 7.097892 0.963888 1.521604 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1935756 0.9517929 0.9497062 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4624452213 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4618679713 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008243 -0.000001 -0.001468 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352816500 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017621 -0.000000005 0.000568525 2 8 -0.000011833 0.000000052 -0.000563806 3 1 0.000031244 -0.000000024 -0.000006287 4 1 -0.000001790 -0.000000023 0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568525 RMS 0.000231403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442009 RMS 0.000190416 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 171 out of 251 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.3498D-01 1.5248D-01 Trust test= 1.01D+00 RLast= 5.08D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13620 R2 0.02399 0.05712 R3 0.31959 0.10185 1.53111 R4 0.00421 -0.00518 -0.00557 0.55422 A1 0.04867 -0.00652 0.09470 0.01633 0.10788 A2 -0.06912 0.01677 -0.30767 -0.00701 -0.03998 A3 -0.00326 -0.00153 -0.00343 0.00083 0.00056 A2 A3 A2 0.12049 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01890 0.02529 0.09991 0.55481 1.54404 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.89026009D-02 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00013263 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.43751 -0.00044 0.00000 0.00000 0.00000 14.43751 R2 13.38000 -0.00013 0.00012 0.00014 0.00026 13.38026 R3 1.82149 -0.00005 -0.00003 -0.00000 -0.00003 1.82146 R4 1.82148 0.00000 -0.00000 0.00000 0.00000 1.82148 A1 1.81935 0.00000 0.00000 0.00002 0.00002 1.81937 A2 2.13583 -0.00020 -0.00007 -0.00010 -0.00017 2.13566 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.042549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.64 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0804 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.241 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3742 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02246367 RMS(Int)= 0.01089967 Iteration 2 RMS(Cart)= 0.00012455 RMS(Int)= 0.01089892 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01089892 Iteration 1 RMS(Cart)= 0.00511196 RMS(Int)= 0.00248518 Iteration 2 RMS(Cart)= 0.00116552 RMS(Int)= 0.00269528 Iteration 3 RMS(Cart)= 0.00026601 RMS(Int)= 0.00279600 Iteration 4 RMS(Cart)= 0.00006073 RMS(Int)= 0.00282130 Iteration 5 RMS(Cart)= 0.00001386 RMS(Int)= 0.00282719 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00282854 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.062497 0.000080 -4.027782 2 8 0 -0.279772 -0.000035 3.641140 3 1 0 0.482284 -0.000067 3.041171 4 1 0 -1.044031 0.000022 3.053768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.672000 0.000000 3 H 7.089915 0.969893 0.000000 4 H 7.149249 0.963897 1.526367 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8416526 0.9438460 0.9417828 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4076211909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4070440273 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008506 0.000001 -0.012104 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352748110 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019433 -0.000000007 0.000561953 2 8 0.004614753 -0.000000176 -0.003920312 3 1 -0.004705974 0.000000196 0.003506962 4 1 0.000110654 -0.000000013 -0.000148603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705974 RMS 0.002440291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005392145 RMS 0.002153119 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 172 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13620 R2 0.02399 0.05712 R3 0.31959 0.10185 1.53111 R4 0.00421 -0.00518 -0.00557 0.55422 A1 0.04867 -0.00652 0.09470 0.01633 0.10788 A2 -0.06912 0.01677 -0.30767 -0.00701 -0.03998 A3 -0.00326 -0.00153 -0.00343 0.00083 0.00056 A2 A3 A2 0.12049 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01880 0.02529 0.09987 0.55481 1.53599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.79546175D-05 EMin= 1.88046127D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02214882 RMS(Int)= 0.00029572 Iteration 2 RMS(Cart)= 0.00028304 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002459 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.49798 -0.00131 0.00000 0.00000 0.00000 14.49798 R2 13.39800 0.00074 0.00000 0.04289 0.04293 13.44092 R3 1.83283 -0.00539 0.00000 -0.01138 -0.01135 1.82148 R4 1.82150 0.00000 0.00000 -0.00003 -0.00003 1.82147 A1 1.81937 -0.00034 0.00000 0.00015 0.00015 1.81952 A2 2.16083 0.00100 0.00000 -0.02513 -0.02507 2.13576 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005144 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.040045 0.001800 NO RMS Displacement 0.022105 0.001200 NO Predicted change in Energy=-3.404763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.067353 0.000080 -4.028755 2 8 0 -0.286097 -0.000037 3.640126 3 1 0 0.485437 -0.000066 3.062363 4 1 0 -1.036003 0.000023 3.034563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.672000 0.000000 3 H 7.112631 0.963885 0.000000 4 H 7.129428 0.963881 1.521694 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1405609 0.9438085 0.9417564 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4356699368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4350927779 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008270 -0.000002 -0.001468 Rot= 1.000000 -0.000000 0.000017 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352782334 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017367 -0.000000005 0.000561343 2 8 -0.000010169 0.000000057 -0.000557342 3 1 0.000029262 -0.000000027 -0.000005488 4 1 -0.000001726 -0.000000026 0.000001487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561343 RMS 0.000228588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436530 RMS 0.000188006 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 172 out of 251 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= -3.42D-05 DEPred=-3.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.3498D-01 1.5297D-01 Trust test= 1.01D+00 RLast= 5.10D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13651 R2 0.02394 0.05690 R3 0.32129 0.10180 1.54008 R4 0.00420 -0.00518 -0.00560 0.55422 A1 0.04878 -0.00653 0.09529 0.01633 0.10792 A2 -0.06948 0.01676 -0.30955 -0.00701 -0.04010 A3 -0.00326 -0.00153 -0.00344 0.00083 0.00056 A2 A3 A2 0.12088 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01879 0.02529 0.09991 0.55481 1.55334 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.87936916D-02 Quartic linear search produced a step of 0.00278. Iteration 1 RMS(Cart)= 0.00013159 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.49798 -0.00044 0.00000 0.00000 0.00000 14.49798 R2 13.44092 -0.00012 0.00012 0.00014 0.00026 13.44118 R3 1.82148 -0.00005 -0.00003 -0.00000 -0.00003 1.82145 R4 1.82147 0.00000 -0.00000 0.00000 0.00000 1.82147 A1 1.81952 0.00000 0.00000 0.00002 0.00002 1.81954 A2 2.13576 -0.00020 -0.00007 -0.00010 -0.00017 2.13560 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-9.788428D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.672 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1126 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2508 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3703 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02246826 RMS(Int)= 0.01089818 Iteration 2 RMS(Cart)= 0.00012465 RMS(Int)= 0.01089742 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01089742 Iteration 1 RMS(Cart)= 0.00511164 RMS(Int)= 0.00248416 Iteration 2 RMS(Cart)= 0.00116513 RMS(Int)= 0.00269413 Iteration 3 RMS(Cart)= 0.00026585 RMS(Int)= 0.00279476 Iteration 4 RMS(Cart)= 0.00006067 RMS(Int)= 0.00282003 Iteration 5 RMS(Cart)= 0.00001385 RMS(Int)= 0.00282591 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00282726 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.061882 0.000080 -4.051806 2 8 0 -0.280145 -0.000035 3.649101 3 1 0 0.482208 -0.000067 3.049531 4 1 0 -1.044197 0.000022 3.061472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.704000 0.000000 3 H 7.122150 0.969880 0.000000 4 H 7.180785 0.963890 1.526452 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7861862 0.9359613 0.9339321 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3810986306 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3805215555 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008500 0.000001 -0.012103 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352714434 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019189 -0.000000006 0.000554945 2 8 0.004614118 -0.000000167 -0.003908062 3 1 -0.004705357 0.000000189 0.003502017 4 1 0.000110428 -0.000000016 -0.000148899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705357 RMS 0.002437729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005388821 RMS 0.002151437 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 173 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13651 R2 0.02394 0.05690 R3 0.32129 0.10180 1.54008 R4 0.00420 -0.00518 -0.00560 0.55422 A1 0.04878 -0.00653 0.09529 0.01633 0.10792 A2 -0.06948 0.01676 -0.30955 -0.00701 -0.04010 A3 -0.00326 -0.00153 -0.00344 0.00083 0.00056 A2 A3 A2 0.12088 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01870 0.02529 0.09987 0.55481 1.54526 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.78303718D-05 EMin= 1.86963304D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02222320 RMS(Int)= 0.00029789 Iteration 2 RMS(Cart)= 0.00028506 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002489 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.55845 -0.00130 0.00000 0.00000 0.00000 14.55845 R2 13.45891 0.00074 0.00000 0.04301 0.04305 13.50197 R3 1.83281 -0.00539 0.00000 -0.01137 -0.01134 1.82147 R4 1.82149 0.00000 0.00000 -0.00003 -0.00003 1.82146 A1 1.81954 -0.00034 0.00000 0.00014 0.00014 1.81969 A2 2.16077 0.00100 0.00000 -0.02521 -0.02516 2.13561 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.040176 0.001800 NO RMS Displacement 0.022179 0.001200 NO Predicted change in Energy=-3.398590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.066733 0.000080 -4.052779 2 8 0 -0.286507 -0.000038 3.648085 3 1 0 0.485369 -0.000066 3.070791 4 1 0 -1.036145 0.000024 3.042200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.704000 0.000000 3 H 7.144933 0.963879 0.000000 4 H 7.160900 0.963874 1.521783 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0878379 0.9359242 0.9339060 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.4091185769 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.4085415064 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008294 -0.000002 -0.001469 Rot= 1.000000 -0.000000 0.000019 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352748596 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017113 -0.000000004 0.000554363 2 8 -0.000008177 0.000000063 -0.000551197 3 1 0.000026949 -0.000000030 -0.000004563 4 1 -0.000001658 -0.000000029 0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554363 RMS 0.000225878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431210 RMS 0.000185657 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 173 out of 251 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= -3.42D-05 DEPred=-3.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 3.3498D-01 1.5341D-01 Trust test= 1.01D+00 RLast= 5.11D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13681 R2 0.02390 0.05668 R3 0.32291 0.10175 1.54875 R4 0.00420 -0.00517 -0.00562 0.55422 A1 0.04889 -0.00653 0.09586 0.01633 0.10796 A2 -0.06982 0.01675 -0.31135 -0.00700 -0.04022 A3 -0.00326 -0.00152 -0.00345 0.00083 0.00056 A2 A3 A2 0.12125 A3 -0.00106 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01869 0.02529 0.09991 0.55481 1.56235 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.86892536D-02 Quartic linear search produced a step of 0.00286. Iteration 1 RMS(Cart)= 0.00012975 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.55845 -0.00043 0.00000 0.00000 0.00000 14.55845 R2 13.50197 -0.00012 0.00012 0.00013 0.00026 13.50222 R3 1.82147 -0.00005 -0.00003 -0.00000 -0.00003 1.82143 R4 1.82146 0.00000 -0.00000 0.00000 0.00000 1.82146 A1 1.81969 0.00000 0.00000 0.00002 0.00002 1.81971 A2 2.13561 -0.00019 -0.00007 -0.00009 -0.00016 2.13545 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-9.043779D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.704 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1449 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2604 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3614 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02247299 RMS(Int)= 0.01089648 Iteration 2 RMS(Cart)= 0.00012474 RMS(Int)= 0.01089571 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01089571 Iteration 1 RMS(Cart)= 0.00511115 RMS(Int)= 0.00248299 Iteration 2 RMS(Cart)= 0.00116465 RMS(Int)= 0.00269282 Iteration 3 RMS(Cart)= 0.00026566 RMS(Int)= 0.00279335 Iteration 4 RMS(Cart)= 0.00006061 RMS(Int)= 0.00281859 Iteration 5 RMS(Cart)= 0.00001383 RMS(Int)= 0.00282446 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00282581 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.061281 0.000080 -4.075830 2 8 0 -0.280543 -0.000036 3.657062 3 1 0 0.482152 -0.000067 3.057948 4 1 0 -1.044343 0.000022 3.069116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.736000 0.000000 3 H 7.154447 0.969866 0.000000 4 H 7.212258 0.963883 1.526535 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7303054 0.9281750 0.9261792 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3548010406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3542240512 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008494 0.000001 -0.012101 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352681185 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018940 -0.000000006 0.000548113 2 8 0.004613402 -0.000000157 -0.003895328 3 1 -0.004704683 0.000000181 0.003496356 4 1 0.000110221 -0.000000018 -0.000149141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704683 RMS 0.002435001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005385235 RMS 0.002149632 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 174 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13681 R2 0.02390 0.05668 R3 0.32291 0.10175 1.54875 R4 0.00420 -0.00517 -0.00562 0.55422 A1 0.04889 -0.00653 0.09586 0.01633 0.10796 A2 -0.06982 0.01675 -0.31135 -0.00700 -0.04022 A3 -0.00326 -0.00152 -0.00345 0.00083 0.00056 A2 A3 A2 0.12125 A3 -0.00106 0.02530 ITU= 0 Eigenvalues --- 0.01859 0.02529 0.09987 0.55481 1.55424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.76861721D-05 EMin= 1.85925271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02228932 RMS(Int)= 0.00029983 Iteration 2 RMS(Cart)= 0.00028687 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002515 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.61892 -0.00129 0.00000 0.00000 0.00000 14.61892 R2 13.51995 0.00074 0.00000 0.04313 0.04317 13.56311 R3 1.83278 -0.00539 0.00000 -0.01135 -0.01133 1.82146 R4 1.82148 0.00000 0.00000 -0.00003 -0.00003 1.82145 A1 1.81971 -0.00034 0.00000 0.00014 0.00014 1.81985 A2 2.16062 0.00100 0.00000 -0.02529 -0.02524 2.13538 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.040293 0.001800 NO RMS Displacement 0.022244 0.001200 NO Predicted change in Energy=-3.391414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.066127 0.000080 -4.076804 2 8 0 -0.286940 -0.000038 3.656044 3 1 0 0.485318 -0.000066 3.079271 4 1 0 -1.036267 0.000024 3.049786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.736000 0.000000 3 H 7.177290 0.963873 0.000000 4 H 7.192319 0.963867 1.521871 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0354415 0.9281382 0.9261531 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3827885158 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3822115309 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008314 -0.000002 -0.001470 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352715276 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016859 -0.000000003 0.000547561 2 8 -0.000005902 0.000000069 -0.000545321 3 1 0.000024337 -0.000000033 -0.000003538 4 1 -0.000001576 -0.000000032 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547561 RMS 0.000223257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426028 RMS 0.000183365 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 174 out of 251 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= -3.41D-05 DEPred=-3.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 3.3498D-01 1.5381D-01 Trust test= 1.01D+00 RLast= 5.13D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13709 R2 0.02386 0.05647 R3 0.32444 0.10171 1.55705 R4 0.00419 -0.00517 -0.00565 0.55422 A1 0.04899 -0.00654 0.09640 0.01633 0.10799 A2 -0.07014 0.01673 -0.31307 -0.00699 -0.04033 A3 -0.00326 -0.00152 -0.00346 0.00083 0.00056 A2 A3 A2 0.12160 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01859 0.02529 0.09992 0.55481 1.57102 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.85898650D-02 Quartic linear search produced a step of 0.00293. Iteration 1 RMS(Cart)= 0.00012724 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.61892 -0.00043 0.00000 0.00000 0.00000 14.61892 R2 13.56311 -0.00012 0.00013 0.00012 0.00025 13.56336 R3 1.82146 -0.00005 -0.00003 -0.00000 -0.00003 1.82142 R4 1.82145 0.00000 -0.00000 0.00000 0.00000 1.82145 A1 1.81985 0.00000 0.00000 0.00002 0.00002 1.81987 A2 2.13538 -0.00019 -0.00007 -0.00009 -0.00016 2.13522 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-8.220696D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.736 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1773 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2699 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3483 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02247783 RMS(Int)= 0.01089459 Iteration 2 RMS(Cart)= 0.00012484 RMS(Int)= 0.01089383 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.01089383 Iteration 1 RMS(Cart)= 0.00511053 RMS(Int)= 0.00248170 Iteration 2 RMS(Cart)= 0.00116411 RMS(Int)= 0.00269138 Iteration 3 RMS(Cart)= 0.00026544 RMS(Int)= 0.00279179 Iteration 4 RMS(Cart)= 0.00006054 RMS(Int)= 0.00281699 Iteration 5 RMS(Cart)= 0.00001381 RMS(Int)= 0.00282285 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00282420 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060693 0.000081 -4.099853 2 8 0 -0.280964 -0.000037 3.665024 3 1 0 0.482112 -0.000067 3.066417 4 1 0 -1.044471 0.000023 3.076709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.768000 0.000000 3 H 7.186798 0.969853 0.000000 4 H 7.243676 0.963877 1.526618 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.6741912 0.9204855 0.9185223 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3287252705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3281483642 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008489 0.000002 -0.012100 Rot= 1.000000 0.000000 -0.000017 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352648352 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018685 -0.000000005 0.000541434 2 8 0.004612629 -0.000000146 -0.003882198 3 1 -0.004703968 0.000000172 0.003490094 4 1 0.000110023 -0.000000021 -0.000149331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703968 RMS 0.002432142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005381440 RMS 0.002147726 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 175 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13709 R2 0.02386 0.05647 R3 0.32444 0.10171 1.55705 R4 0.00419 -0.00517 -0.00565 0.55422 A1 0.04899 -0.00654 0.09640 0.01633 0.10799 A2 -0.07014 0.01673 -0.31307 -0.00699 -0.04033 A3 -0.00326 -0.00152 -0.00346 0.00083 0.00056 A2 A3 A2 0.12160 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01849 0.02529 0.09987 0.55481 1.56287 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75251990D-05 EMin= 1.84937733D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02234726 RMS(Int)= 0.00030156 Iteration 2 RMS(Cart)= 0.00028848 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002536 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.67939 -0.00129 0.00000 0.00000 0.00000 14.67939 R2 13.58108 0.00074 0.00000 0.04323 0.04327 13.62435 R3 1.83276 -0.00538 0.00000 -0.01134 -0.01131 1.82144 R4 1.82146 0.00000 0.00000 -0.00003 -0.00003 1.82143 A1 1.81988 -0.00034 0.00000 0.00014 0.00014 1.82002 A2 2.16039 0.00100 0.00000 -0.02536 -0.02530 2.13509 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005138 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.040396 0.001800 NO RMS Displacement 0.022302 0.001200 NO Predicted change in Energy=-3.383395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.065532 0.000081 -4.100828 2 8 0 -0.287392 -0.000039 3.664003 3 1 0 0.485281 -0.000066 3.087794 4 1 0 -1.036373 0.000024 3.057328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.768000 0.000000 3 H 7.209693 0.963867 0.000000 4 H 7.223692 0.963861 1.521959 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9834732 0.9204490 0.9184964 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3566772712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3561003693 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008332 -0.000002 -0.001472 Rot= 1.000000 -0.000000 0.000022 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352682363 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016604 -0.000000003 0.000540914 2 8 -0.000003394 0.000000076 -0.000539671 3 1 0.000021483 -0.000000037 -0.000002438 4 1 -0.000001485 -0.000000036 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540914 RMS 0.000220717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420958 RMS 0.000181120 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 175 out of 251 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= -3.40D-05 DEPred=-3.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 3.3498D-01 1.5415D-01 Trust test= 1.01D+00 RLast= 5.14D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13735 R2 0.02383 0.05627 R3 0.32588 0.10169 1.56495 R4 0.00419 -0.00517 -0.00568 0.55422 A1 0.04908 -0.00654 0.09691 0.01633 0.10803 A2 -0.07044 0.01671 -0.31468 -0.00699 -0.04043 A3 -0.00326 -0.00152 -0.00347 0.00083 0.00055 A2 A3 A2 0.12193 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01850 0.02529 0.09992 0.55481 1.57927 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84961739D-02 Quartic linear search produced a step of 0.00299. Iteration 1 RMS(Cart)= 0.00012384 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.67939 -0.00042 0.00000 0.00000 0.00000 14.67939 R2 13.62435 -0.00012 0.00013 0.00012 0.00025 13.62459 R3 1.82144 -0.00006 -0.00003 -0.00000 -0.00003 1.82141 R4 1.82143 0.00000 -0.00000 0.00000 0.00000 1.82143 A1 1.82002 0.00000 0.00000 0.00002 0.00002 1.82004 A2 2.13509 -0.00019 -0.00008 -0.00008 -0.00016 2.13493 A3 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-7.334363D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.768 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2097 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2793 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3316 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02248277 RMS(Int)= 0.01089256 Iteration 2 RMS(Cart)= 0.00012494 RMS(Int)= 0.01089179 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01089179 Iteration 1 RMS(Cart)= 0.00510979 RMS(Int)= 0.00248031 Iteration 2 RMS(Cart)= 0.00116351 RMS(Int)= 0.00268982 Iteration 3 RMS(Cart)= 0.00026521 RMS(Int)= 0.00279011 Iteration 4 RMS(Cart)= 0.00006047 RMS(Int)= 0.00281527 Iteration 5 RMS(Cart)= 0.00001379 RMS(Int)= 0.00282112 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00282246 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00282277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060116 0.000081 -4.123875 2 8 0 -0.281403 -0.000037 3.672985 3 1 0 0.482086 -0.000066 3.074929 4 1 0 -1.044584 0.000023 3.084258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.800000 0.000000 3 H 7.219194 0.969839 0.000000 4 H 7.275050 0.963870 1.526698 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.6179690 0.9128911 0.9109599 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3028681134 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3022912876 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008484 0.000002 -0.012097 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352615924 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018426 -0.000000005 0.000534890 2 8 0.004611842 -0.000000133 -0.003868747 3 1 -0.004703257 0.000000162 0.003483347 4 1 0.000109841 -0.000000025 -0.000149490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703257 RMS 0.002429189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005377509 RMS 0.002145754 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 176 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13735 R2 0.02383 0.05627 R3 0.32588 0.10169 1.56495 R4 0.00419 -0.00517 -0.00568 0.55422 A1 0.04908 -0.00654 0.09691 0.01633 0.10803 A2 -0.07044 0.01671 -0.31468 -0.00699 -0.04043 A3 -0.00326 -0.00152 -0.00347 0.00083 0.00055 A2 A3 A2 0.12193 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01840 0.02529 0.09987 0.55481 1.57110 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.73510673D-05 EMin= 1.84007100D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02239725 RMS(Int)= 0.00030307 Iteration 2 RMS(Cart)= 0.00028988 RMS(Int)= 0.00002555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002555 Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.73986 -0.00128 0.00000 0.00000 0.00000 14.73986 R2 13.64230 0.00074 0.00000 0.04331 0.04335 13.68565 R3 1.83273 -0.00538 0.00000 -0.01132 -0.01129 1.82143 R4 1.82145 0.00000 0.00000 -0.00003 -0.00003 1.82142 A1 1.82004 -0.00034 0.00000 0.00014 0.00014 1.82018 A2 2.16011 0.00101 0.00000 -0.02542 -0.02536 2.13474 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005136 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.040486 0.001800 NO RMS Displacement 0.022351 0.001200 NO Predicted change in Energy=-3.374713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.064945 0.000081 -4.124852 2 8 0 -0.287859 -0.000040 3.671962 3 1 0 0.485254 -0.000065 3.096353 4 1 0 -1.036465 0.000024 3.064833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.800000 0.000000 3 H 7.242135 0.963862 0.000000 4 H 7.255027 0.963855 1.522045 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9320522 0.9128549 0.9109341 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3307822825 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3302054609 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008345 -0.000002 -0.001474 Rot= 1.000000 -0.000000 0.000024 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352649848 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016347 -0.000000002 0.000534399 2 8 -0.000000681 0.000000083 -0.000534234 3 1 0.000018426 -0.000000041 -0.000001266 4 1 -0.000001398 -0.000000040 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534399 RMS 0.000218251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415980 RMS 0.000178917 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 176 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-05 DEPred=-3.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 3.3498D-01 1.5444D-01 Trust test= 1.01D+00 RLast= 5.15D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13759 R2 0.02380 0.05608 R3 0.32723 0.10167 1.57237 R4 0.00418 -0.00516 -0.00572 0.55422 A1 0.04917 -0.00654 0.09739 0.01632 0.10806 A2 -0.07071 0.01669 -0.31618 -0.00698 -0.04053 A3 -0.00326 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.12222 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01841 0.02529 0.09992 0.55481 1.58705 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84088368D-02 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.00011938 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.73986 -0.00042 0.00000 0.00000 0.00000 14.73986 R2 13.68565 -0.00012 0.00013 0.00011 0.00024 13.68589 R3 1.82143 -0.00006 -0.00003 -0.00000 -0.00003 1.82140 R4 1.82142 0.00000 -0.00000 0.00000 0.00000 1.82142 A1 1.82018 0.00000 0.00000 0.00002 0.00002 1.82020 A2 2.13474 -0.00018 -0.00008 -0.00007 -0.00015 2.13459 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-6.411681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.8 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2421 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2886 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3119 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02248777 RMS(Int)= 0.01089040 Iteration 2 RMS(Cart)= 0.00012503 RMS(Int)= 0.01088964 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01088964 Iteration 1 RMS(Cart)= 0.00510895 RMS(Int)= 0.00247884 Iteration 2 RMS(Cart)= 0.00116286 RMS(Int)= 0.00268816 Iteration 3 RMS(Cart)= 0.00026495 RMS(Int)= 0.00278833 Iteration 4 RMS(Cart)= 0.00006038 RMS(Int)= 0.00281345 Iteration 5 RMS(Cart)= 0.00001376 RMS(Int)= 0.00281928 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00282062 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00282093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.059547 0.000081 -4.147897 2 8 0 -0.281857 -0.000038 3.680947 3 1 0 0.482072 -0.000066 3.083475 4 1 0 -1.044684 0.000023 3.091772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.832000 0.000000 3 H 7.251627 0.969824 0.000000 4 H 7.306387 0.963864 1.526778 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.5617495 0.9053903 0.9034905 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2772264163 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2766496686 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008481 0.000002 -0.012095 Rot= 1.000000 0.000000 -0.000020 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352583892 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000018162 -0.000000004 0.000528463 2 8 0.004611075 -0.000000119 -0.003855044 3 1 -0.004702597 0.000000152 0.003476221 4 1 0.000109685 -0.000000028 -0.000149640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702597 RMS 0.002426176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373511 RMS 0.002143746 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 177 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13759 R2 0.02380 0.05608 R3 0.32723 0.10167 1.57237 R4 0.00418 -0.00516 -0.00572 0.55422 A1 0.04917 -0.00654 0.09739 0.01632 0.10806 A2 -0.07071 0.01669 -0.31618 -0.00698 -0.04053 A3 -0.00326 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.12222 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01831 0.02529 0.09988 0.55481 1.57886 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.71667576D-05 EMin= 1.83139893D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02243928 RMS(Int)= 0.00030436 Iteration 2 RMS(Cart)= 0.00029108 RMS(Int)= 0.00002569 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002569 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.80033 -0.00127 0.00000 0.00000 0.00000 14.80033 R2 13.70359 0.00074 0.00000 0.04338 0.04343 13.74701 R3 1.83270 -0.00537 0.00000 -0.01130 -0.01128 1.82142 R4 1.82144 0.00000 0.00000 -0.00003 -0.00003 1.82141 A1 1.82020 -0.00034 0.00000 0.00014 0.00014 1.82034 A2 2.15977 0.00101 0.00000 -0.02547 -0.02541 2.13436 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.040563 0.001800 NO RMS Displacement 0.022393 0.001200 NO Predicted change in Energy=-3.365518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.064366 0.000081 -4.148876 2 8 0 -0.288339 -0.000041 3.679921 3 1 0 0.485235 -0.000065 3.104940 4 1 0 -1.036546 0.000025 3.072311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.832000 0.000000 3 H 7.274607 0.963857 0.000000 4 H 7.286335 0.963848 1.522131 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8811966 0.9053544 0.9034648 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.3051008773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.3045241336 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008356 -0.000002 -0.001476 Rot= 1.000000 -0.000000 0.000026 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352617723 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016087 -0.000000002 0.000527988 2 8 0.000002233 0.000000091 -0.000528984 3 1 0.000015163 -0.000000045 -0.000000009 4 1 -0.000001309 -0.000000044 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528984 RMS 0.000215849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411088 RMS 0.000176755 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 177 out of 251 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= -3.38D-05 DEPred=-3.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.3498D-01 1.5469D-01 Trust test= 1.01D+00 RLast= 5.16D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13781 R2 0.02379 0.05590 R3 0.32846 0.10167 1.57929 R4 0.00418 -0.00516 -0.00575 0.55422 A1 0.04924 -0.00654 0.09783 0.01632 0.10809 A2 -0.07096 0.01666 -0.31756 -0.00697 -0.04062 A3 -0.00327 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.12250 A3 -0.00105 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01833 0.02529 0.09992 0.55481 1.59432 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83280469D-02 Quartic linear search produced a step of 0.00308. Iteration 1 RMS(Cart)= 0.00011459 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.80033 -0.00041 0.00000 0.00000 0.00000 14.80033 R2 13.74701 -0.00012 0.00013 0.00010 0.00023 13.74724 R3 1.82142 -0.00006 -0.00003 -0.00000 -0.00004 1.82139 R4 1.82141 0.00000 -0.00000 0.00000 0.00000 1.82141 A1 1.82034 0.00000 0.00000 0.00002 0.00002 1.82036 A2 2.13436 -0.00018 -0.00008 -0.00007 -0.00014 2.13422 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.538704D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.832 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2746 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.2977 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2898 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02249280 RMS(Int)= 0.01088816 Iteration 2 RMS(Cart)= 0.00012513 RMS(Int)= 0.01088739 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01088739 Iteration 1 RMS(Cart)= 0.00510803 RMS(Int)= 0.00247730 Iteration 2 RMS(Cart)= 0.00116217 RMS(Int)= 0.00268644 Iteration 3 RMS(Cart)= 0.00026469 RMS(Int)= 0.00278647 Iteration 4 RMS(Cart)= 0.00006030 RMS(Int)= 0.00281154 Iteration 5 RMS(Cart)= 0.00001374 RMS(Int)= 0.00281737 Iteration 6 RMS(Cart)= 0.00000313 RMS(Int)= 0.00281870 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058985 0.000081 -4.171919 2 8 0 -0.282323 -0.000039 3.688909 3 1 0 0.482066 -0.000066 3.092049 4 1 0 -1.044774 0.000023 3.099258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.864000 0.000000 3 H 7.284090 0.969810 0.000000 4 H 7.337696 0.963857 1.526857 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.5057576 0.8979816 0.8961124 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2517975432 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2512208712 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008477 0.000002 -0.012092 Rot= 1.000000 0.000000 -0.000022 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352552248 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017893 -0.000000003 0.000522127 2 8 0.004610292 -0.000000105 -0.003841144 3 1 -0.004701938 0.000000140 0.003468791 4 1 0.000109539 -0.000000032 -0.000149773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701938 RMS 0.002423105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369428 RMS 0.002141698 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 178 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13781 R2 0.02379 0.05590 R3 0.32846 0.10167 1.57929 R4 0.00418 -0.00516 -0.00575 0.55422 A1 0.04924 -0.00654 0.09783 0.01632 0.10809 A2 -0.07096 0.01666 -0.31756 -0.00697 -0.04062 A3 -0.00327 -0.00152 -0.00349 0.00083 0.00055 A2 A3 A2 0.12250 A3 -0.00105 0.02530 ITU= 0 Eigenvalues --- 0.01823 0.02529 0.09988 0.55481 1.58612 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.69747583D-05 EMin= 1.82338026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02247354 RMS(Int)= 0.00030543 Iteration 2 RMS(Cart)= 0.00029208 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002581 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.86081 -0.00127 0.00000 0.00000 0.00000 14.86081 R2 13.76493 0.00074 0.00000 0.04344 0.04348 13.80842 R3 1.83268 -0.00537 0.00000 -0.01129 -0.01126 1.82142 R4 1.82143 0.00000 0.00000 -0.00003 -0.00003 1.82140 A1 1.82036 -0.00034 0.00000 0.00013 0.00013 1.82050 A2 2.15939 0.00101 0.00000 -0.02551 -0.02545 2.13394 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005131 0.000450 NO RMS Force 0.002237 0.000300 NO Maximum Displacement 0.040626 0.001800 NO RMS Displacement 0.022427 0.001200 NO Predicted change in Energy=-3.355935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.063791 0.000081 -4.172899 2 8 0 -0.288827 -0.000042 3.687880 3 1 0 0.485222 -0.000065 3.113548 4 1 0 -1.036619 0.000025 3.079769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.864000 0.000000 3 H 7.307101 0.963852 0.000000 4 H 7.317622 0.963842 1.522215 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8309481 0.8979459 0.8960869 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2796310483 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2790543802 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008363 -0.000002 -0.001478 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352585983 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015824 -0.000000001 0.000521650 2 8 0.000005229 0.000000099 -0.000523819 3 1 0.000011805 -0.000000049 0.000001278 4 1 -0.000001210 -0.000000049 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523819 RMS 0.000213488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406260 RMS 0.000174630 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 178 out of 251 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=-3.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.3498D-01 1.5488D-01 Trust test= 1.01D+00 RLast= 5.16D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13801 R2 0.02377 0.05573 R3 0.32958 0.10167 1.58567 R4 0.00417 -0.00515 -0.00578 0.55422 A1 0.04932 -0.00654 0.09824 0.01632 0.10811 A2 -0.07118 0.01663 -0.31882 -0.00697 -0.04070 A3 -0.00327 -0.00152 -0.00350 0.00083 0.00055 A2 A3 A2 0.12274 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01825 0.02529 0.09992 0.55481 1.60106 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82536783D-02 Quartic linear search produced a step of 0.00312. Iteration 1 RMS(Cart)= 0.00010997 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.86081 -0.00041 0.00000 0.00000 0.00000 14.86081 R2 13.80842 -0.00011 0.00014 0.00008 0.00022 13.80864 R3 1.82142 -0.00006 -0.00004 -0.00000 -0.00004 1.82138 R4 1.82140 0.00000 -0.00000 0.00000 0.00000 1.82140 A1 1.82050 0.00000 0.00000 0.00002 0.00002 1.82052 A2 2.13394 -0.00018 -0.00008 -0.00006 -0.00014 2.13380 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.767729D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.864 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3071 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3068 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2659 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02249784 RMS(Int)= 0.01088584 Iteration 2 RMS(Cart)= 0.00012522 RMS(Int)= 0.01088507 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01088507 Iteration 1 RMS(Cart)= 0.00510705 RMS(Int)= 0.00247572 Iteration 2 RMS(Cart)= 0.00116146 RMS(Int)= 0.00268466 Iteration 3 RMS(Cart)= 0.00026441 RMS(Int)= 0.00278456 Iteration 4 RMS(Cart)= 0.00006021 RMS(Int)= 0.00280958 Iteration 5 RMS(Cart)= 0.00001371 RMS(Int)= 0.00281539 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00281672 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058429 0.000082 -4.195940 2 8 0 -0.282797 -0.000040 3.696871 3 1 0 0.482066 -0.000065 3.100643 4 1 0 -1.044856 0.000024 3.106723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.896000 0.000000 3 H 7.316575 0.969796 0.000000 4 H 7.368984 0.963851 1.526934 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.4502358 0.8906635 0.8888244 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2265791264 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2260025277 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008474 0.000002 -0.012089 Rot= 1.000000 0.000000 -0.000023 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352520988 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017617 -0.000000003 0.000515808 2 8 0.004609418 -0.000000089 -0.003827112 3 1 -0.004701174 0.000000128 0.003461119 4 1 0.000109373 -0.000000036 -0.000149815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701174 RMS 0.002419963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005365200 RMS 0.002139582 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 179 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13801 R2 0.02377 0.05573 R3 0.32958 0.10167 1.58567 R4 0.00417 -0.00515 -0.00578 0.55422 A1 0.04932 -0.00654 0.09824 0.01632 0.10811 A2 -0.07118 0.01663 -0.31882 -0.00697 -0.04070 A3 -0.00327 -0.00152 -0.00350 0.00083 0.00055 A2 A3 A2 0.12274 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01816 0.02529 0.09988 0.55481 1.59284 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67733254D-05 EMin= 1.81600196D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02249917 RMS(Int)= 0.00030627 Iteration 2 RMS(Cart)= 0.00029285 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002588 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.92128 -0.00126 0.00000 0.00000 0.00000 14.92128 R2 13.82632 0.00074 0.00000 0.04349 0.04353 13.86985 R3 1.83265 -0.00537 0.00000 -0.01127 -0.01124 1.82141 R4 1.82141 0.00001 0.00000 -0.00003 -0.00003 1.82139 A1 1.82052 -0.00034 0.00000 0.00013 0.00013 1.82065 A2 2.15899 0.00101 0.00000 -0.02554 -0.02548 2.13350 A3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.002236 0.000300 NO Maximum Displacement 0.040676 0.001800 NO RMS Displacement 0.022452 0.001200 NO Predicted change in Energy=-3.345877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.063220 0.000082 -4.196923 2 8 0 -0.289321 -0.000043 3.695839 3 1 0 0.485212 -0.000064 3.122168 4 1 0 -1.036686 0.000025 3.087213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.896000 0.000000 3 H 7.339610 0.963847 0.000000 4 H 7.348896 0.963836 1.522300 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7810698 0.8906279 0.8887989 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2543703415 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2537937467 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008366 -0.000002 -0.001482 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352554623 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015559 -0.000000000 0.000515392 2 8 0.000008296 0.000000107 -0.000518581 3 1 0.000008310 -0.000000054 0.000002487 4 1 -0.000001047 -0.000000054 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518581 RMS 0.000211136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401478 RMS 0.000172533 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 179 out of 251 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= -3.36D-05 DEPred=-3.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5503D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13818 R2 0.02376 0.05557 R3 0.33059 0.10169 1.59149 R4 0.00417 -0.00515 -0.00581 0.55422 A1 0.04938 -0.00653 0.09859 0.01632 0.10813 A2 -0.07138 0.01660 -0.31996 -0.00696 -0.04077 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12296 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01819 0.02529 0.09993 0.55481 1.60723 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81861700D-02 Quartic linear search produced a step of 0.00315. Iteration 1 RMS(Cart)= 0.00010536 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.92128 -0.00040 0.00000 0.00000 0.00000 14.92128 R2 13.86985 -0.00011 0.00014 0.00007 0.00021 13.87006 R3 1.82141 -0.00007 -0.00004 -0.00000 -0.00004 1.82137 R4 1.82139 0.00000 -0.00000 0.00000 0.00000 1.82139 A1 1.82065 0.00000 0.00000 0.00002 0.00002 1.82067 A2 2.13350 -0.00017 -0.00008 -0.00005 -0.00013 2.13337 A3 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.001944D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.896 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3396 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3158 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2408 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02250288 RMS(Int)= 0.01088348 Iteration 2 RMS(Cart)= 0.00012532 RMS(Int)= 0.01088270 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.01088270 Iteration 1 RMS(Cart)= 0.00510602 RMS(Int)= 0.00247411 Iteration 2 RMS(Cart)= 0.00116072 RMS(Int)= 0.00268285 Iteration 3 RMS(Cart)= 0.00026413 RMS(Int)= 0.00278261 Iteration 4 RMS(Cart)= 0.00006012 RMS(Int)= 0.00280759 Iteration 5 RMS(Cart)= 0.00001368 RMS(Int)= 0.00281339 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00281471 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057875 0.000082 -4.219961 2 8 0 -0.283278 -0.000041 3.704834 3 1 0 0.482070 -0.000065 3.109251 4 1 0 -1.044933 0.000024 3.114174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.928000 0.000000 3 H 7.349074 0.969781 0.000000 4 H 7.400258 0.963845 1.527011 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.3954186 0.8834344 0.8816247 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2015675390 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2009910115 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008471 0.000002 -0.012086 Rot= 1.000000 0.000000 -0.000025 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352490108 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017337 -0.000000002 0.000509577 2 8 0.004608628 -0.000000074 -0.003813126 3 1 -0.004700454 0.000000116 0.003453408 4 1 0.000109163 -0.000000040 -0.000149860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700454 RMS 0.002416851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005361021 RMS 0.002137485 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 180 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13818 R2 0.02376 0.05557 R3 0.33059 0.10169 1.59149 R4 0.00417 -0.00515 -0.00581 0.55422 A1 0.04938 -0.00653 0.09859 0.01632 0.10813 A2 -0.07138 0.01660 -0.31996 -0.00696 -0.04077 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12296 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01809 0.02529 0.09988 0.55481 1.59899 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.65731845D-05 EMin= 1.80930599D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02251936 RMS(Int)= 0.00030694 Iteration 2 RMS(Cart)= 0.00029348 RMS(Int)= 0.00002593 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002593 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.98175 -0.00125 0.00000 0.00000 0.00000 14.98175 R2 13.88774 0.00074 0.00000 0.04352 0.04357 13.93130 R3 1.83262 -0.00536 0.00000 -0.01125 -0.01122 1.82140 R4 1.82140 0.00001 0.00000 -0.00003 -0.00003 1.82137 A1 1.82068 -0.00034 0.00000 0.00013 0.00013 1.82081 A2 2.15856 0.00101 0.00000 -0.02556 -0.02550 2.13305 A3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.040716 0.001800 NO RMS Displacement 0.022472 0.001200 NO Predicted change in Energy=-3.335880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.062651 0.000082 -4.220946 2 8 0 -0.289819 -0.000044 3.703798 3 1 0 0.485204 -0.000064 3.130797 4 1 0 -1.036749 0.000026 3.094649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.928000 0.000000 3 H 7.372128 0.963842 0.000000 4 H 7.380162 0.963830 1.522382 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7326771 0.8833991 0.8815994 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2293168164 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2287402926 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008367 -0.000002 -0.001484 Rot= 1.000000 -0.000000 0.000030 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352523640 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015290 0.000000001 0.000509159 2 8 0.000011300 0.000000116 -0.000513634 3 1 0.000005008 -0.000000058 0.000003777 4 1 -0.000001019 -0.000000058 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513634 RMS 0.000208859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396675 RMS 0.000170439 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 180 out of 251 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= -3.35D-05 DEPred=-3.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5514D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13833 R2 0.02376 0.05542 R3 0.33148 0.10171 1.59674 R4 0.00416 -0.00514 -0.00585 0.55422 A1 0.04943 -0.00653 0.09892 0.01632 0.10815 A2 -0.07155 0.01657 -0.32096 -0.00695 -0.04083 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12314 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01813 0.02529 0.09993 0.55481 1.61280 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81264092D-02 Quartic linear search produced a step of 0.00313. Iteration 1 RMS(Cart)= 0.00009759 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.98175 -0.00040 0.00000 0.00000 0.00000 14.98175 R2 13.93130 -0.00011 0.00014 0.00006 0.00020 13.93150 R3 1.82140 -0.00007 -0.00004 -0.00000 -0.00004 1.82136 R4 1.82137 0.00000 -0.00000 0.00000 0.00000 1.82137 A1 1.82081 0.00000 0.00000 0.00002 0.00002 1.82083 A2 2.13305 -0.00017 -0.00008 -0.00004 -0.00012 2.13293 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.296054D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.928 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3721 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3246 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.215 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02250788 RMS(Int)= 0.01088110 Iteration 2 RMS(Cart)= 0.00012541 RMS(Int)= 0.01088033 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01088033 Iteration 1 RMS(Cart)= 0.00510498 RMS(Int)= 0.00247249 Iteration 2 RMS(Cart)= 0.00115998 RMS(Int)= 0.00268103 Iteration 3 RMS(Cart)= 0.00026385 RMS(Int)= 0.00278065 Iteration 4 RMS(Cart)= 0.00006003 RMS(Int)= 0.00280558 Iteration 5 RMS(Cart)= 0.00001366 RMS(Int)= 0.00281136 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00281269 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057322 0.000082 -4.243982 2 8 0 -0.283761 -0.000042 3.712796 3 1 0 0.482075 -0.000065 3.117864 4 1 0 -1.045008 0.000024 3.121620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.960000 0.000000 3 H 7.381580 0.969767 0.000000 4 H 7.431529 0.963839 1.527087 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.3406169 0.8762929 0.8745122 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1767597620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1761833035 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008469 0.000002 -0.012083 Rot= 1.000000 0.000000 -0.000026 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352459601 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000017052 -0.000000001 0.000503383 2 8 0.004607892 -0.000000058 -0.003798975 3 1 -0.004699933 0.000000103 0.003445594 4 1 0.000109093 -0.000000045 -0.000150001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699933 RMS 0.002413753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005356949 RMS 0.002135438 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 181 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13833 R2 0.02376 0.05542 R3 0.33148 0.10171 1.59674 R4 0.00416 -0.00514 -0.00585 0.55422 A1 0.04943 -0.00653 0.09892 0.01632 0.10815 A2 -0.07155 0.01657 -0.32096 -0.00695 -0.04083 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12314 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01803 0.02529 0.09988 0.55481 1.60455 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63722251D-05 EMin= 1.80338287D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02253254 RMS(Int)= 0.00030742 Iteration 2 RMS(Cart)= 0.00029393 RMS(Int)= 0.00002594 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002594 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.04222 -0.00124 0.00000 0.00000 0.00000 15.04222 R2 13.94917 0.00074 0.00000 0.04355 0.04359 13.99275 R3 1.83259 -0.00536 0.00000 -0.01123 -0.01121 1.82139 R4 1.82139 0.00001 0.00000 -0.00003 -0.00003 1.82136 A1 1.82083 -0.00034 0.00000 0.00013 0.00013 1.82096 A2 2.15812 0.00101 0.00000 -0.02558 -0.02552 2.13260 A3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.040743 0.001800 NO RMS Displacement 0.022485 0.001200 NO Predicted change in Energy=-3.325839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.062082 0.000082 -4.244970 2 8 0 -0.290316 -0.000045 3.711758 3 1 0 0.485194 -0.000063 3.139424 4 1 0 -1.036812 0.000026 3.102085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.960000 0.000000 3 H 7.404646 0.963837 0.000000 4 H 7.411431 0.963824 1.522464 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6846346 0.8762578 0.8744869 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.2044668918 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.2038904369 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008365 -0.000002 -0.001487 Rot= 1.000000 -0.000000 0.000032 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352493032 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015015 0.000000001 0.000502952 2 8 0.000014471 0.000000124 -0.000508666 3 1 0.000001490 -0.000000063 0.000005109 4 1 -0.000000946 -0.000000063 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508666 RMS 0.000206593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391921 RMS 0.000168378 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 181 out of 251 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= -3.34D-05 DEPred=-3.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5521D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13846 R2 0.02376 0.05529 R3 0.33226 0.10175 1.60139 R4 0.00415 -0.00514 -0.00588 0.55422 A1 0.04948 -0.00653 0.09922 0.01631 0.10817 A2 -0.07170 0.01654 -0.32183 -0.00694 -0.04089 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12330 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.02529 0.09993 0.55481 1.61777 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80737763D-02 Quartic linear search produced a step of 0.00315. Iteration 1 RMS(Cart)= 0.00009133 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.04222 -0.00039 0.00000 0.00000 0.00000 15.04222 R2 13.99275 -0.00011 0.00014 0.00005 0.00019 13.99294 R3 1.82139 -0.00007 -0.00004 -0.00000 -0.00004 1.82135 R4 1.82136 0.00000 -0.00000 0.00000 0.00000 1.82136 A1 1.82096 0.00000 0.00000 0.00002 0.00002 1.82098 A2 2.13260 -0.00017 -0.00008 -0.00004 -0.00012 2.13249 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.763154D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.96 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4046 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3334 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1891 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02251283 RMS(Int)= 0.01087873 Iteration 2 RMS(Cart)= 0.00012551 RMS(Int)= 0.01087795 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01087795 Iteration 1 RMS(Cart)= 0.00510392 RMS(Int)= 0.00247087 Iteration 2 RMS(Cart)= 0.00115924 RMS(Int)= 0.00267921 Iteration 3 RMS(Cart)= 0.00026356 RMS(Int)= 0.00277869 Iteration 4 RMS(Cart)= 0.00005994 RMS(Int)= 0.00280358 Iteration 5 RMS(Cart)= 0.00001363 RMS(Int)= 0.00280935 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00281066 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00281096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056770 0.000083 -4.268003 2 8 0 -0.284244 -0.000043 3.720758 3 1 0 0.482079 -0.000064 3.126477 4 1 0 -1.045081 0.000025 3.129065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.992000 0.000000 3 H 7.414088 0.969753 0.000000 4 H 7.462800 0.963833 1.527162 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.2867402 0.8692377 0.8674852 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1521539123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1515775207 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008467 0.000002 -0.012080 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352429466 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016764 -0.000000000 0.000497202 2 8 0.004607165 -0.000000041 -0.003784936 3 1 -0.004699370 0.000000091 0.003437842 4 1 0.000108969 -0.000000049 -0.000150107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699370 RMS 0.002410678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005352885 RMS 0.002133396 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 182 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13846 R2 0.02376 0.05529 R3 0.33226 0.10175 1.60139 R4 0.00415 -0.00514 -0.00588 0.55422 A1 0.04948 -0.00653 0.09922 0.01631 0.10817 A2 -0.07170 0.01654 -0.32183 -0.00694 -0.04089 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12330 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01798 0.02529 0.09989 0.55481 1.60951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.61723979D-05 EMin= 1.79817039D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02253858 RMS(Int)= 0.00030770 Iteration 2 RMS(Cart)= 0.00029419 RMS(Int)= 0.00002593 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002593 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.10269 -0.00124 0.00000 0.00000 0.00000 15.10269 R2 14.01060 0.00074 0.00000 0.04356 0.04360 14.05419 R3 1.83257 -0.00535 0.00000 -0.01121 -0.01119 1.82138 R4 1.82138 0.00001 0.00000 -0.00003 -0.00003 1.82135 A1 1.82098 -0.00034 0.00000 0.00013 0.00013 1.82111 A2 2.15767 0.00101 0.00000 -0.02558 -0.02552 2.13215 A3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.005122 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.040759 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-3.315852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.061512 0.000083 -4.268993 2 8 0 -0.290811 -0.000046 3.719717 3 1 0 0.485182 -0.000063 3.148046 4 1 0 -1.036876 0.000026 3.109527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 7.992000 0.000000 3 H 7.437159 0.963832 0.000000 4 H 7.442707 0.963818 1.522546 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6370879 0.8692028 0.8674600 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1798192769 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1792428888 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008360 -0.000002 -0.001490 Rot= 1.000000 -0.000000 0.000033 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352462797 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014738 0.000000002 0.000496772 2 8 0.000017528 0.000000133 -0.000503539 3 1 -0.000001997 -0.000000067 0.000006329 4 1 -0.000000793 -0.000000067 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503539 RMS 0.000204309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387196 RMS 0.000166341 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 182 out of 251 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= -3.33D-05 DEPred=-3.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5523D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13857 R2 0.02377 0.05517 R3 0.33292 0.10179 1.60544 R4 0.00415 -0.00513 -0.00592 0.55422 A1 0.04952 -0.00652 0.09946 0.01631 0.10819 A2 -0.07182 0.01650 -0.32257 -0.00694 -0.04093 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12343 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.02529 0.09993 0.55481 1.62212 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80277122D-02 Quartic linear search produced a step of 0.00317. Iteration 1 RMS(Cart)= 0.00008646 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.10269 -0.00039 0.00000 0.00000 0.00000 15.10269 R2 14.05419 -0.00011 0.00014 0.00004 0.00018 14.05437 R3 1.82138 -0.00007 -0.00004 -0.00000 -0.00004 1.82134 R4 1.82135 0.00000 -0.00000 0.00000 0.00000 1.82135 A1 1.82111 0.00000 0.00000 0.00002 0.00002 1.82113 A2 2.13215 -0.00016 -0.00008 -0.00003 -0.00011 2.13205 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.359321D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.992 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4372 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3421 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1634 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02251771 RMS(Int)= 0.01087638 Iteration 2 RMS(Cart)= 0.00012560 RMS(Int)= 0.01087560 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01087560 Iteration 1 RMS(Cart)= 0.00510287 RMS(Int)= 0.00246927 Iteration 2 RMS(Cart)= 0.00115850 RMS(Int)= 0.00267742 Iteration 3 RMS(Cart)= 0.00026328 RMS(Int)= 0.00277675 Iteration 4 RMS(Cart)= 0.00005985 RMS(Int)= 0.00280159 Iteration 5 RMS(Cart)= 0.00001360 RMS(Int)= 0.00280735 Iteration 6 RMS(Cart)= 0.00000309 RMS(Int)= 0.00280866 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056217 0.000083 -4.292024 2 8 0 -0.284725 -0.000044 3.728721 3 1 0 0.482080 -0.000064 3.135086 4 1 0 -1.045155 0.000025 3.136514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.024000 0.000000 3 H 7.446591 0.969739 0.000000 4 H 7.494076 0.963827 1.527236 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.2340568 0.8622673 0.8605426 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1277478625 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1271715359 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008464 0.000002 -0.012076 Rot= 1.000000 0.000000 -0.000029 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352399703 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016472 0.000000000 0.000491029 2 8 0.004606350 -0.000000025 -0.003771062 3 1 -0.004698646 0.000000078 0.003430180 4 1 0.000108768 -0.000000053 -0.000150146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698646 RMS 0.002407601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005348741 RMS 0.002131323 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 183 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13857 R2 0.02377 0.05517 R3 0.33292 0.10179 1.60544 R4 0.00415 -0.00513 -0.00592 0.55422 A1 0.04952 -0.00652 0.09946 0.01631 0.10819 A2 -0.07182 0.01650 -0.32257 -0.00694 -0.04093 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12343 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01794 0.02529 0.09989 0.55481 1.61386 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.59745367D-05 EMin= 1.79361106D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02253890 RMS(Int)= 0.00030781 Iteration 2 RMS(Cart)= 0.00029430 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002589 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.16316 -0.00123 0.00000 0.00000 0.00000 15.16316 R2 14.07202 0.00073 0.00000 0.04356 0.04360 14.11562 R3 1.83254 -0.00535 0.00000 -0.01120 -0.01117 1.82137 R4 1.82137 0.00001 0.00000 -0.00003 -0.00003 1.82134 A1 1.82114 -0.00034 0.00000 0.00013 0.00013 1.82126 A2 2.15724 0.00101 0.00000 -0.02558 -0.02552 2.13172 A3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.040766 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-3.305961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060939 0.000083 -4.293016 2 8 0 -0.291301 -0.000047 3.727677 3 1 0 0.485166 -0.000063 3.156658 4 1 0 -1.036942 0.000027 3.116978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.024000 0.000000 3 H 7.469663 0.963828 0.000000 4 H 7.473994 0.963812 1.522626 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5906892 0.8622326 0.8605174 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1553723037 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1547959805 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008353 -0.000002 -0.001494 Rot= 1.000000 -0.000000 0.000034 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352432934 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014459 0.000000003 0.000490592 2 8 0.000020373 0.000000141 -0.000498418 3 1 -0.000005208 -0.000000071 0.000007487 4 1 -0.000000705 -0.000000072 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498418 RMS 0.000202033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382445 RMS 0.000164305 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 183 out of 251 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= -3.32D-05 DEPred=-3.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5522D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13865 R2 0.02378 0.05507 R3 0.33347 0.10183 1.60893 R4 0.00414 -0.00513 -0.00595 0.55422 A1 0.04956 -0.00652 0.09967 0.01631 0.10820 A2 -0.07192 0.01647 -0.32319 -0.00693 -0.04097 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12354 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.02529 0.09993 0.55481 1.62590 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79883378D-02 Quartic linear search produced a step of 0.00316. Iteration 1 RMS(Cart)= 0.00008049 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.16316 -0.00038 0.00000 0.00000 0.00000 15.16316 R2 14.11562 -0.00011 0.00014 0.00003 0.00017 14.11579 R3 1.82137 -0.00008 -0.00004 -0.00000 -0.00004 1.82133 R4 1.82134 0.00000 -0.00000 0.00000 0.00000 1.82134 A1 1.82126 0.00000 0.00000 0.00002 0.00002 1.82128 A2 2.13172 -0.00016 -0.00008 -0.00002 -0.00010 2.13162 A3 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.047167D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.024 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4697 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3507 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1384 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02252252 RMS(Int)= 0.01087407 Iteration 2 RMS(Cart)= 0.00012569 RMS(Int)= 0.01087329 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01087329 Iteration 1 RMS(Cart)= 0.00510184 RMS(Int)= 0.00246769 Iteration 2 RMS(Cart)= 0.00115778 RMS(Int)= 0.00267565 Iteration 3 RMS(Cart)= 0.00026301 RMS(Int)= 0.00277485 Iteration 4 RMS(Cart)= 0.00005976 RMS(Int)= 0.00279964 Iteration 5 RMS(Cart)= 0.00001358 RMS(Int)= 0.00280539 Iteration 6 RMS(Cart)= 0.00000309 RMS(Int)= 0.00280670 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.055661 0.000083 -4.316045 2 8 0 -0.285202 -0.000045 3.736684 3 1 0 0.482078 -0.000064 3.143684 4 1 0 -1.045231 0.000025 3.143973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.056000 0.000000 3 H 7.479085 0.969725 0.000000 4 H 7.525365 0.963821 1.527309 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.1820730 0.8553804 0.8536829 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1035385060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1029622424 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008462 0.000002 -0.012073 Rot= 1.000000 0.000000 -0.000030 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352370311 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000016183 0.000000001 0.000484871 2 8 0.004605497 -0.000000010 -0.003757255 3 1 -0.004697930 0.000000066 0.003422617 4 1 0.000108616 -0.000000057 -0.000150233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697930 RMS 0.002404547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005344628 RMS 0.002129274 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 184 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13865 R2 0.02378 0.05507 R3 0.33347 0.10183 1.60893 R4 0.00414 -0.00513 -0.00595 0.55422 A1 0.04956 -0.00652 0.09967 0.01631 0.10820 A2 -0.07192 0.01647 -0.32319 -0.00693 -0.04097 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12354 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01790 0.02529 0.09989 0.55481 1.61763 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.57829256D-05 EMin= 1.78971724D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02253508 RMS(Int)= 0.00030780 Iteration 2 RMS(Cart)= 0.00029430 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002584 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.22363 -0.00122 0.00000 0.00000 0.00000 15.22363 R2 14.13342 0.00073 0.00000 0.04355 0.04359 14.17701 R3 1.83252 -0.00534 0.00000 -0.01118 -0.01115 1.82136 R4 1.82136 0.00001 0.00000 -0.00003 -0.00003 1.82133 A1 1.82129 -0.00034 0.00000 0.00013 0.00013 1.82141 A2 2.15681 0.00101 0.00000 -0.02557 -0.02551 2.13130 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.002229 0.000300 NO Maximum Displacement 0.040765 0.001800 NO RMS Displacement 0.022488 0.001200 NO Predicted change in Energy=-3.296381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060363 0.000083 -4.317038 2 8 0 -0.291785 -0.000048 3.735637 3 1 0 0.485145 -0.000062 3.165256 4 1 0 -1.037013 0.000027 3.124443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.056000 0.000000 3 H 7.502153 0.963823 0.000000 4 H 7.505297 0.963806 1.522704 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5453539 0.8553459 0.8536578 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1311235056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1305472453 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008344 -0.000002 -0.001496 Rot= 1.000000 -0.000000 0.000036 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352403444 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014178 0.000000003 0.000484428 2 8 0.000023025 0.000000148 -0.000493277 3 1 -0.000008174 -0.000000076 0.000008566 4 1 -0.000000673 -0.000000076 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493277 RMS 0.000199763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377678 RMS 0.000162271 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 184 out of 251 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= -3.31D-05 DEPred=-3.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5518D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13872 R2 0.02379 0.05498 R3 0.33391 0.10189 1.61188 R4 0.00414 -0.00512 -0.00599 0.55422 A1 0.04958 -0.00651 0.09985 0.01631 0.10821 A2 -0.07199 0.01643 -0.32370 -0.00692 -0.04100 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12361 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01796 0.02529 0.09994 0.55481 1.62911 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79558705D-02 Quartic linear search produced a step of 0.00313. Iteration 1 RMS(Cart)= 0.00007348 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.22363 -0.00038 0.00000 0.00000 0.00000 15.22363 R2 14.17701 -0.00011 0.00014 0.00002 0.00016 14.17717 R3 1.82136 -0.00008 -0.00003 -0.00000 -0.00004 1.82133 R4 1.82133 0.00000 -0.00000 0.00000 0.00000 1.82133 A1 1.82141 0.00000 0.00000 0.00002 0.00002 1.82143 A2 2.13130 -0.00016 -0.00008 -0.00001 -0.00009 2.13120 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.802723D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.056 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5022 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3592 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1143 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02252722 RMS(Int)= 0.01087182 Iteration 2 RMS(Cart)= 0.00012578 RMS(Int)= 0.01087104 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.01087104 Iteration 1 RMS(Cart)= 0.00510085 RMS(Int)= 0.00246616 Iteration 2 RMS(Cart)= 0.00115708 RMS(Int)= 0.00267393 Iteration 3 RMS(Cart)= 0.00026274 RMS(Int)= 0.00277300 Iteration 4 RMS(Cart)= 0.00005967 RMS(Int)= 0.00279775 Iteration 5 RMS(Cart)= 0.00001355 RMS(Int)= 0.00280348 Iteration 6 RMS(Cart)= 0.00000308 RMS(Int)= 0.00280479 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.055101 0.000083 -4.340065 2 8 0 -0.285672 -0.000046 3.744648 3 1 0 0.482069 -0.000063 3.152267 4 1 0 -1.045312 0.000026 3.151448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.088000 0.000000 3 H 7.511564 0.969712 0.000000 4 H 7.556671 0.963815 1.527381 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.1308742 0.8485756 0.8469048 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0795230014 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0789467989 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008460 0.000002 -0.012070 Rot= 1.000000 0.000000 -0.000032 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352341286 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015896 0.000000002 0.000478748 2 8 0.004604666 0.000000006 -0.003743617 3 1 -0.004697270 0.000000054 0.003415242 4 1 0.000108500 -0.000000061 -0.000150374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697270 RMS 0.002401557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340622 RMS 0.002127281 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 185 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13872 R2 0.02379 0.05498 R3 0.33391 0.10189 1.61188 R4 0.00414 -0.00512 -0.00599 0.55422 A1 0.04958 -0.00651 0.09985 0.01631 0.10821 A2 -0.07199 0.01643 -0.32370 -0.00692 -0.04100 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12361 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01787 0.02529 0.09989 0.55481 1.62083 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.55980071D-05 EMin= 1.78651129D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02252649 RMS(Int)= 0.00030766 Iteration 2 RMS(Cart)= 0.00029417 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002576 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.28410 -0.00122 0.00000 0.00000 0.00000 15.28410 R2 14.19480 0.00073 0.00000 0.04354 0.04358 14.23837 R3 1.83249 -0.00534 0.00000 -0.01116 -0.01114 1.82135 R4 1.82135 0.00001 0.00000 -0.00003 -0.00003 1.82132 A1 1.82143 -0.00034 0.00000 0.00012 0.00012 1.82156 A2 2.15640 0.00101 0.00000 -0.02556 -0.02550 2.13090 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005114 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.040755 0.001800 NO RMS Displacement 0.022479 0.001200 NO Predicted change in Energy=-3.287134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.059783 0.000083 -4.341061 2 8 0 -0.292260 -0.000049 3.743597 3 1 0 0.485116 -0.000062 3.173834 4 1 0 -1.037089 0.000027 3.131927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.088000 0.000000 3 H 7.534624 0.963818 0.000000 4 H 7.536622 0.963800 1.522782 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5006656 0.8485413 0.8468798 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.1070696656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.1064934664 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008333 -0.000002 -0.001499 Rot= 1.000000 -0.000000 0.000037 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352374325 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013898 0.000000004 0.000478312 2 8 0.000025584 0.000000156 -0.000488076 3 1 -0.000011086 -0.000000079 0.000009562 4 1 -0.000000600 -0.000000080 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488076 RMS 0.000197497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372942 RMS 0.000160260 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 185 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-05 DEPred=-3.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5511D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13877 R2 0.02380 0.05490 R3 0.33426 0.10195 1.61428 R4 0.00413 -0.00512 -0.00602 0.55422 A1 0.04960 -0.00651 0.09999 0.01630 0.10822 A2 -0.07204 0.01639 -0.32408 -0.00691 -0.04102 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12367 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.02529 0.09994 0.55481 1.63175 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79302046D-02 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.00006685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.28410 -0.00037 0.00000 0.00000 0.00000 15.28410 R2 14.23837 -0.00011 0.00013 0.00001 0.00014 14.23852 R3 1.82135 -0.00008 -0.00003 -0.00000 -0.00004 1.82132 R4 1.82132 0.00000 -0.00000 0.00000 -0.00000 1.82132 A1 1.82156 0.00000 0.00000 0.00002 0.00002 1.82158 A2 2.13090 -0.00015 -0.00008 -0.00001 -0.00008 2.13082 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.634926D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.088 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5346 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3675 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0916 -DE/DX = -0.0002 ! ! A3 L(1,3,2,4,-2) 179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02253183 RMS(Int)= 0.01086964 Iteration 2 RMS(Cart)= 0.00012587 RMS(Int)= 0.01086886 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01086886 Iteration 1 RMS(Cart)= 0.00509989 RMS(Int)= 0.00246468 Iteration 2 RMS(Cart)= 0.00115640 RMS(Int)= 0.00267227 Iteration 3 RMS(Cart)= 0.00026248 RMS(Int)= 0.00277120 Iteration 4 RMS(Cart)= 0.00005959 RMS(Int)= 0.00279591 Iteration 5 RMS(Cart)= 0.00001353 RMS(Int)= 0.00280163 Iteration 6 RMS(Cart)= 0.00000307 RMS(Int)= 0.00280294 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.054537 0.000084 -4.364085 2 8 0 -0.286134 -0.000047 3.752611 3 1 0 0.482053 -0.000063 3.160831 4 1 0 -1.045399 0.000026 3.158940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.120000 0.000000 3 H 7.544023 0.969698 0.000000 4 H 7.587998 0.963809 1.527453 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.0807904 0.8418517 0.8402070 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0556986814 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0551225383 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008458 0.000002 -0.012067 Rot= 1.000000 0.000000 -0.000033 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352312625 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015612 0.000000002 0.000472689 2 8 0.004603917 0.000000020 -0.003730326 3 1 -0.004696660 0.000000042 0.003408157 4 1 0.000108355 -0.000000064 -0.000150520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696660 RMS 0.002398673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005336777 RMS 0.002125363 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 186 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13877 R2 0.02380 0.05490 R3 0.33426 0.10195 1.61428 R4 0.00413 -0.00512 -0.00602 0.55422 A1 0.04960 -0.00651 0.09999 0.01630 0.10822 A2 -0.07204 0.01639 -0.32408 -0.00691 -0.04102 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12367 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01784 0.02529 0.09989 0.55481 1.62348 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54187380D-05 EMin= 1.78398214D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02251266 RMS(Int)= 0.00030736 Iteration 2 RMS(Cart)= 0.00029390 RMS(Int)= 0.00002566 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002566 Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.34458 -0.00121 0.00000 0.00000 0.00000 15.34458 R2 14.25614 0.00073 0.00000 0.04351 0.04355 14.29969 R3 1.83246 -0.00534 0.00000 -0.01115 -0.01112 1.82134 R4 1.82134 0.00001 0.00000 -0.00003 -0.00003 1.82131 A1 1.82158 -0.00034 0.00000 0.00012 0.00012 1.82170 A2 2.15601 0.00101 0.00000 -0.02554 -0.02548 2.13054 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.040737 0.001800 NO RMS Displacement 0.022465 0.001200 NO Predicted change in Energy=-3.278167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.059197 0.000084 -4.365083 2 8 0 -0.292725 -0.000050 3.751558 3 1 0 0.485080 -0.000061 3.182388 4 1 0 -1.037174 0.000028 3.139434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.120000 0.000000 3 H 7.567070 0.963813 0.000000 4 H 7.567973 0.963794 1.522859 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4566800 0.8418176 0.8401821 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0832078424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0826317024 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008319 -0.000002 -0.001502 Rot= 1.000000 -0.000000 0.000038 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352345573 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013622 0.000000004 0.000472255 2 8 0.000028156 0.000000163 -0.000482944 3 1 -0.000014021 -0.000000083 0.000010590 4 1 -0.000000513 -0.000000084 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482944 RMS 0.000195266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368274 RMS 0.000158289 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 186 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-05 DEPred=-3.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 3.3498D-01 1.5500D-01 Trust test= 1.01D+00 RLast= 5.17D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13880 R2 0.02382 0.05483 R3 0.33450 0.10201 1.61615 R4 0.00413 -0.00511 -0.00606 0.55422 A1 0.04962 -0.00650 0.10010 0.01630 0.10823 A2 -0.07208 0.01636 -0.32435 -0.00690 -0.04103 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12370 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01791 0.02529 0.09994 0.55481 1.63384 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79105774D-02 Quartic linear search produced a step of 0.00308. Iteration 1 RMS(Cart)= 0.00006139 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.34458 -0.00037 0.00000 0.00000 0.00000 15.34458 R2 14.29969 -0.00010 0.00013 -0.00000 0.00013 14.29982 R3 1.82134 -0.00008 -0.00003 -0.00000 -0.00004 1.82131 R4 1.82131 0.00000 -0.00000 0.00000 -0.00000 1.82131 A1 1.82170 0.00000 0.00000 0.00002 0.00002 1.82172 A2 2.13054 -0.00015 -0.00008 0.00000 -0.00008 2.13046 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.618229D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.12 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5671 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3758 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0707 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02253631 RMS(Int)= 0.01086755 Iteration 2 RMS(Cart)= 0.00012596 RMS(Int)= 0.01086676 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01086676 Iteration 1 RMS(Cart)= 0.00509899 RMS(Int)= 0.00246325 Iteration 2 RMS(Cart)= 0.00115575 RMS(Int)= 0.00267067 Iteration 3 RMS(Cart)= 0.00026223 RMS(Int)= 0.00276948 Iteration 4 RMS(Cart)= 0.00005951 RMS(Int)= 0.00279415 Iteration 5 RMS(Cart)= 0.00001351 RMS(Int)= 0.00279986 Iteration 6 RMS(Cart)= 0.00000307 RMS(Int)= 0.00280116 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00280145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.053967 0.000084 -4.388105 2 8 0 -0.286586 -0.000048 3.760575 3 1 0 0.482029 -0.000063 3.169372 4 1 0 -1.045492 0.000026 3.166455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.152000 0.000000 3 H 7.576460 0.969686 0.000000 4 H 7.619350 0.963803 1.527523 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.0318640 0.8352073 0.8335883 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0320633832 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0314872977 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008456 0.000002 -0.012064 Rot= 1.000000 0.000000 -0.000035 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352284323 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015333 0.000000003 0.000466699 2 8 0.004603189 0.000000034 -0.003717392 3 1 -0.004696047 0.000000031 0.003401364 4 1 0.000108191 -0.000000068 -0.000150671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696047 RMS 0.002395881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005333045 RMS 0.002123504 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 187 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13880 R2 0.02382 0.05483 R3 0.33450 0.10201 1.61615 R4 0.00413 -0.00511 -0.00606 0.55422 A1 0.04962 -0.00650 0.10010 0.01630 0.10823 A2 -0.07208 0.01636 -0.32435 -0.00690 -0.04103 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12370 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01782 0.02529 0.09990 0.55481 1.62557 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.52480220D-05 EMin= 1.78205346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02249517 RMS(Int)= 0.00030696 Iteration 2 RMS(Cart)= 0.00029354 RMS(Int)= 0.00002555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002555 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.40505 -0.00120 0.00000 0.00000 0.00000 15.40505 R2 14.31743 0.00073 0.00000 0.04348 0.04352 14.36096 R3 1.83244 -0.00533 0.00000 -0.01113 -0.01111 1.82133 R4 1.82132 0.00001 0.00000 -0.00003 -0.00003 1.82130 A1 1.82172 -0.00034 0.00000 0.00012 0.00012 1.82184 A2 2.15566 0.00101 0.00000 -0.02551 -0.02545 2.13020 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.040712 0.001800 NO RMS Displacement 0.022448 0.001200 NO Predicted change in Energy=-3.269626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058605 0.000084 -4.389104 2 8 0 -0.293179 -0.000051 3.759520 3 1 0 0.485034 -0.000061 3.190916 4 1 0 -1.037266 0.000028 3.146966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.152000 0.000000 3 H 7.599490 0.963808 0.000000 4 H 7.599351 0.963788 1.522935 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4136716 0.8351735 0.8335635 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0595370053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0589609228 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008304 -0.000002 -0.001504 Rot= 1.000000 -0.000000 0.000039 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352317184 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013351 0.000000005 0.000466264 2 8 0.000030523 0.000000169 -0.000477814 3 1 -0.000016720 -0.000000087 0.000011533 4 1 -0.000000452 -0.000000087 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477814 RMS 0.000193052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363645 RMS 0.000156341 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 187 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-05 DEPred=-3.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.3498D-01 1.5488D-01 Trust test= 1.01D+00 RLast= 5.16D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13882 R2 0.02384 0.05477 R3 0.33466 0.10208 1.61751 R4 0.00412 -0.00511 -0.00610 0.55422 A1 0.04963 -0.00649 0.10018 0.01630 0.10823 A2 -0.07209 0.01632 -0.32452 -0.00690 -0.04104 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12370 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01790 0.02529 0.09994 0.55481 1.63540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78967885D-02 Quartic linear search produced a step of 0.00305. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.40505 -0.00036 0.00000 0.00000 0.00000 15.40505 R2 14.36096 -0.00010 0.00013 -0.00001 0.00012 14.36108 R3 1.82133 -0.00008 -0.00003 -0.00000 -0.00003 1.82130 R4 1.82130 0.00000 -0.00000 0.00000 -0.00000 1.82130 A1 1.82184 0.00000 0.00000 0.00002 0.00002 1.82186 A2 2.13020 -0.00015 -0.00008 0.00001 -0.00007 2.13013 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.667303D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.152 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5995 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.384 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0516 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02254067 RMS(Int)= 0.01086555 Iteration 2 RMS(Cart)= 0.00012604 RMS(Int)= 0.01086476 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01086476 Iteration 1 RMS(Cart)= 0.00509814 RMS(Int)= 0.00246190 Iteration 2 RMS(Cart)= 0.00115514 RMS(Int)= 0.00266914 Iteration 3 RMS(Cart)= 0.00026199 RMS(Int)= 0.00276784 Iteration 4 RMS(Cart)= 0.00005944 RMS(Int)= 0.00279247 Iteration 5 RMS(Cart)= 0.00001348 RMS(Int)= 0.00279817 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00279946 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.053391 0.000084 -4.412125 2 8 0 -0.287027 -0.000049 3.768540 3 1 0 0.481995 -0.000062 3.177887 4 1 0 -1.045593 0.000027 3.173995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.184000 0.000000 3 H 7.608871 0.969673 0.000000 4 H 7.650730 0.963797 1.527593 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.9840196 0.8286413 0.8270474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0086146712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0080386417 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008454 0.000002 -0.012061 Rot= 1.000000 0.000000 -0.000036 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352256376 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000015063 0.000000003 0.000460789 2 8 0.004602477 0.000000047 -0.003704821 3 1 -0.004695451 0.000000020 0.003394879 4 1 0.000108037 -0.000000071 -0.000150847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695451 RMS 0.002393184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005329443 RMS 0.002121713 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 188 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13882 R2 0.02384 0.05477 R3 0.33466 0.10208 1.61751 R4 0.00412 -0.00511 -0.00610 0.55422 A1 0.04963 -0.00649 0.10018 0.01630 0.10823 A2 -0.07209 0.01632 -0.32452 -0.00690 -0.04104 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12370 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01781 0.02529 0.09990 0.55481 1.62713 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.50865092D-05 EMin= 1.78070511D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02247453 RMS(Int)= 0.00030647 Iteration 2 RMS(Cart)= 0.00029309 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002542 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.46552 -0.00120 0.00000 0.00000 0.00000 15.46552 R2 14.37868 0.00073 0.00000 0.04344 0.04348 14.42216 R3 1.83242 -0.00533 0.00000 -0.01112 -0.01109 1.82132 R4 1.82131 0.00001 0.00000 -0.00003 -0.00003 1.82128 A1 1.82187 -0.00034 0.00000 0.00012 0.00012 1.82198 A2 2.15533 0.00102 0.00000 -0.02548 -0.02543 2.12991 A3 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.040682 0.001800 NO RMS Displacement 0.022427 0.001200 NO Predicted change in Energy=-3.261545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058007 0.000084 -4.413126 2 8 0 -0.293620 -0.000052 3.767482 3 1 0 0.484979 -0.000061 3.199415 4 1 0 -1.037368 0.000028 3.154526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.184000 0.000000 3 H 7.631881 0.963803 0.000000 4 H 7.630760 0.963783 1.523009 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.3715608 0.8286077 0.8270228 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0360547482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0354787216 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008288 -0.000002 -0.001506 Rot= 1.000000 -0.000000 0.000040 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352289155 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013087 0.000000005 0.000460352 2 8 0.000032696 0.000000175 -0.000472691 3 1 -0.000019205 -0.000000090 0.000012396 4 1 -0.000000404 -0.000000091 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472691 RMS 0.000190858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359071 RMS 0.000154422 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 188 out of 251 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= -3.28D-05 DEPred=-3.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 3.3498D-01 1.5473D-01 Trust test= 1.01D+00 RLast= 5.16D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13881 R2 0.02387 0.05473 R3 0.33472 0.10215 1.61839 R4 0.00412 -0.00510 -0.00613 0.55422 A1 0.04963 -0.00649 0.10023 0.01630 0.10823 A2 -0.07208 0.01629 -0.32459 -0.00689 -0.04104 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12369 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.02529 0.09994 0.55481 1.63646 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78884990D-02 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.46552 -0.00036 0.00000 0.00000 0.00000 15.46552 R2 14.42216 -0.00010 0.00013 -0.00002 0.00011 14.42228 R3 1.82132 -0.00008 -0.00003 -0.00000 -0.00003 1.82129 R4 1.82128 0.00000 -0.00000 0.00000 -0.00000 1.82128 A1 1.82198 0.00000 0.00000 0.00002 0.00002 1.82200 A2 2.12991 -0.00014 -0.00008 0.00001 -0.00006 2.12984 A3 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.776061D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.184 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6319 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.392 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0347 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02254491 RMS(Int)= 0.01086366 Iteration 2 RMS(Cart)= 0.00012613 RMS(Int)= 0.01086287 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01086287 Iteration 1 RMS(Cart)= 0.00509737 RMS(Int)= 0.00246061 Iteration 2 RMS(Cart)= 0.00115456 RMS(Int)= 0.00266770 Iteration 3 RMS(Cart)= 0.00026177 RMS(Int)= 0.00276629 Iteration 4 RMS(Cart)= 0.00005937 RMS(Int)= 0.00279088 Iteration 5 RMS(Cart)= 0.00001346 RMS(Int)= 0.00279656 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279786 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052809 0.000085 -4.436144 2 8 0 -0.287456 -0.000050 3.776504 3 1 0 0.481952 -0.000062 3.186374 4 1 0 -1.045703 0.000027 3.181563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.216000 0.000000 3 H 7.641253 0.969661 0.000000 4 H 7.682141 0.963791 1.527662 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.9373234 0.8221523 0.8205832 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9853502200 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9847742448 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008451 0.000002 -0.012059 Rot= 1.000000 0.000000 -0.000037 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352228779 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014803 0.000000004 0.000454975 2 8 0.004601781 0.000000060 -0.003692666 3 1 -0.004694862 0.000000010 0.003388734 4 1 0.000107884 -0.000000074 -0.000151043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694862 RMS 0.002390591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005325978 RMS 0.002119995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 189 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13881 R2 0.02387 0.05473 R3 0.33472 0.10215 1.61839 R4 0.00412 -0.00510 -0.00613 0.55422 A1 0.04963 -0.00649 0.10023 0.01630 0.10823 A2 -0.07208 0.01629 -0.32459 -0.00689 -0.04104 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12369 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01780 0.02529 0.09990 0.55481 1.62819 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.49346260D-05 EMin= 1.77990338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02245103 RMS(Int)= 0.00030589 Iteration 2 RMS(Cart)= 0.00029257 RMS(Int)= 0.00002529 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002529 Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.52599 -0.00119 0.00000 0.00000 0.00000 15.52599 R2 14.43987 0.00073 0.00000 0.04340 0.04344 14.48331 R3 1.83239 -0.00533 0.00000 -0.01110 -0.01108 1.82132 R4 1.82130 0.00001 0.00000 -0.00003 -0.00003 1.82127 A1 1.82201 -0.00034 0.00000 0.00012 0.00012 1.82212 A2 2.15504 0.00102 0.00000 -0.02545 -0.02539 2.12965 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.040646 0.001800 NO RMS Displacement 0.022404 0.001200 NO Predicted change in Energy=-3.253944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057401 0.000085 -4.437146 2 8 0 -0.294048 -0.000053 3.775445 3 1 0 0.484914 -0.000061 3.207883 4 1 0 -1.037481 0.000028 3.162116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.216000 0.000000 3 H 7.664240 0.963798 0.000000 4 H 7.662202 0.963777 1.523082 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.3302783 0.8221190 0.8205587 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 15.0127587774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 15.0121828049 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008271 -0.000002 -0.001508 Rot= 1.000000 -0.000000 0.000041 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352261481 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012833 0.000000006 0.000454537 2 8 0.000034671 0.000000181 -0.000467575 3 1 -0.000021486 -0.000000093 0.000013169 4 1 -0.000000352 -0.000000094 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467575 RMS 0.000188687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354567 RMS 0.000152537 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 189 out of 251 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= -3.27D-05 DEPred=-3.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 3.3498D-01 1.5457D-01 Trust test= 1.00D+00 RLast= 5.15D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13880 R2 0.02389 0.05469 R3 0.33471 0.10222 1.61883 R4 0.00411 -0.00510 -0.00616 0.55422 A1 0.04963 -0.00648 0.10024 0.01630 0.10823 A2 -0.07206 0.01625 -0.32457 -0.00688 -0.04104 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12366 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.02529 0.09994 0.55481 1.63705 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78852995D-02 Quartic linear search produced a step of 0.00300. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.52599 -0.00035 0.00000 0.00000 0.00000 15.52599 R2 14.48331 -0.00010 0.00013 -0.00003 0.00011 14.48342 R3 1.82132 -0.00009 -0.00003 -0.00000 -0.00003 1.82128 R4 1.82127 0.00000 -0.00000 0.00000 -0.00000 1.82127 A1 1.82212 0.00000 0.00000 0.00002 0.00002 1.82214 A2 2.12965 -0.00014 -0.00008 0.00002 -0.00006 2.12959 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.928822D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.216 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6642 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3999 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.02 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02254900 RMS(Int)= 0.01086188 Iteration 2 RMS(Cart)= 0.00012621 RMS(Int)= 0.01086109 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.01086109 Iteration 1 RMS(Cart)= 0.00509667 RMS(Int)= 0.00245940 Iteration 2 RMS(Cart)= 0.00115402 RMS(Int)= 0.00266634 Iteration 3 RMS(Cart)= 0.00026157 RMS(Int)= 0.00276483 Iteration 4 RMS(Cart)= 0.00005930 RMS(Int)= 0.00278938 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279506 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279635 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052219 0.000085 -4.460163 2 8 0 -0.287871 -0.000051 3.784470 3 1 0 0.481897 -0.000062 3.194829 4 1 0 -1.045822 0.000027 3.189161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.248000 0.000000 3 H 7.673603 0.969649 0.000000 4 H 7.713585 0.963786 1.527730 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.8918382 0.8157393 0.8141943 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9622677414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9616918189 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008449 0.000002 -0.012057 Rot= 1.000000 0.000000 -0.000038 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352201525 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014556 0.000000004 0.000449272 2 8 0.004601107 0.000000072 -0.003680980 3 1 -0.004694272 0.000000001 0.003382957 4 1 0.000107721 -0.000000077 -0.000151249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694272 RMS 0.002388112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005322657 RMS 0.002118351 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 190 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13880 R2 0.02389 0.05469 R3 0.33471 0.10222 1.61883 R4 0.00411 -0.00510 -0.00616 0.55422 A1 0.04963 -0.00648 0.10024 0.01630 0.10823 A2 -0.07206 0.01625 -0.32457 -0.00688 -0.04104 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12366 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01780 0.02529 0.09990 0.55481 1.62879 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.47926911D-05 EMin= 1.77960728D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02242514 RMS(Int)= 0.00030524 Iteration 2 RMS(Cart)= 0.00029199 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002514 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.58646 -0.00118 0.00000 0.00000 0.00000 15.58646 R2 14.50101 0.00073 0.00000 0.04335 0.04339 14.54440 R3 1.83237 -0.00532 0.00000 -0.01109 -0.01107 1.82131 R4 1.82129 0.00001 0.00000 -0.00003 -0.00003 1.82126 A1 1.82215 -0.00034 0.00000 0.00011 0.00011 1.82226 A2 2.15480 0.00102 0.00000 -0.02542 -0.02536 2.12944 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040607 0.001800 NO RMS Displacement 0.022378 0.001200 NO Predicted change in Energy=-3.246839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056788 0.000085 -4.461166 2 8 0 -0.294461 -0.000053 3.783408 3 1 0 0.484837 -0.000060 3.216318 4 1 0 -1.037604 0.000029 3.169737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.248000 0.000000 3 H 7.696565 0.963793 0.000000 4 H 7.693678 0.963771 1.523154 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2898521 0.8157062 0.8141700 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9896468799 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9890709601 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008252 -0.000002 -0.001509 Rot= 1.000000 -0.000000 0.000042 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352234154 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012592 0.000000006 0.000448836 2 8 0.000036446 0.000000186 -0.000462495 3 1 -0.000023550 -0.000000096 0.000013859 4 1 -0.000000304 -0.000000097 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462495 RMS 0.000186545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350149 RMS 0.000150690 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 190 out of 251 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= -3.26D-05 DEPred=-3.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 3.3498D-01 1.5439D-01 Trust test= 1.00D+00 RLast= 5.15D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13877 R2 0.02392 0.05467 R3 0.33462 0.10229 1.61887 R4 0.00411 -0.00509 -0.00620 0.55422 A1 0.04962 -0.00648 0.10024 0.01629 0.10823 A2 -0.07202 0.01622 -0.32447 -0.00688 -0.04103 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12361 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.02529 0.09995 0.55481 1.63722 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78867654D-02 Quartic linear search produced a step of 0.00297. Iteration 1 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.58646 -0.00035 0.00000 0.00000 0.00000 15.58646 R2 14.54440 -0.00010 0.00013 -0.00003 0.00010 14.54450 R3 1.82131 -0.00009 -0.00003 -0.00000 -0.00003 1.82127 R4 1.82126 0.00000 -0.00000 0.00000 -0.00000 1.82126 A1 1.82226 0.00000 0.00000 0.00002 0.00002 1.82228 A2 2.12944 -0.00014 -0.00008 0.00002 -0.00005 2.12939 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.114259D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.248 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6966 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4077 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0078 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02255297 RMS(Int)= 0.01086022 Iteration 2 RMS(Cart)= 0.00012629 RMS(Int)= 0.01085942 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085942 Iteration 1 RMS(Cart)= 0.00509604 RMS(Int)= 0.00245827 Iteration 2 RMS(Cart)= 0.00115353 RMS(Int)= 0.00266508 Iteration 3 RMS(Cart)= 0.00026137 RMS(Int)= 0.00276346 Iteration 4 RMS(Cart)= 0.00005924 RMS(Int)= 0.00278799 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00279365 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279494 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.051622 0.000085 -4.484181 2 8 0 -0.288273 -0.000051 3.792436 3 1 0 0.481831 -0.000061 3.203253 4 1 0 -1.045952 0.000028 3.196790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.280000 0.000000 3 H 7.705921 0.969638 0.000000 4 H 7.745064 0.963780 1.527797 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.8475562 0.8094010 0.8078798 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9393649534 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9387890820 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008446 0.000002 -0.012054 Rot= 1.000000 0.000000 -0.000040 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352174606 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014323 0.000000004 0.000443697 2 8 0.004600457 0.000000083 -0.003669791 3 1 -0.004693688 -0.000000008 0.003377563 4 1 0.000107555 -0.000000079 -0.000151468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693688 RMS 0.002385753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005319493 RMS 0.002116789 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 191 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13877 R2 0.02392 0.05467 R3 0.33462 0.10229 1.61887 R4 0.00411 -0.00509 -0.00620 0.55422 A1 0.04962 -0.00648 0.10024 0.01629 0.10823 A2 -0.07202 0.01622 -0.32447 -0.00688 -0.04103 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12361 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01780 0.02529 0.09990 0.55481 1.62897 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46609551D-05 EMin= 1.77977442D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02239736 RMS(Int)= 0.00030454 Iteration 2 RMS(Cart)= 0.00029135 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002500 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.64693 -0.00118 0.00000 0.00000 0.00000 15.64693 R2 14.56208 0.00073 0.00000 0.04330 0.04334 14.60542 R3 1.83235 -0.00532 0.00000 -0.01108 -0.01105 1.82130 R4 1.82128 0.00001 0.00000 -0.00003 -0.00003 1.82125 A1 1.82228 -0.00034 0.00000 0.00011 0.00011 1.82239 A2 2.15459 0.00102 0.00000 -0.02538 -0.02532 2.12927 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040564 0.001800 NO RMS Displacement 0.022350 0.001200 NO Predicted change in Energy=-3.240244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056167 0.000085 -4.485186 2 8 0 -0.294860 -0.000054 3.791373 3 1 0 0.484750 -0.000060 3.224718 4 1 0 -1.037739 0.000029 3.177392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.280000 0.000000 3 H 7.728856 0.963788 0.000000 4 H 7.725191 0.963765 1.523224 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2502822 0.8093682 0.8078555 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9667168540 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9661409853 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008233 -0.000002 -0.001511 Rot= 1.000000 -0.000000 0.000043 0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352207168 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012365 0.000000007 0.000443264 2 8 0.000038025 0.000000191 -0.000457474 3 1 -0.000025397 -0.000000098 0.000014472 4 1 -0.000000263 -0.000000099 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457474 RMS 0.000184440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345829 RMS 0.000148886 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 191 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 3.3498D-01 1.5420D-01 Trust test= 1.00D+00 RLast= 5.14D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13873 R2 0.02394 0.05466 R3 0.33447 0.10236 1.61853 R4 0.00410 -0.00509 -0.00623 0.55422 A1 0.04961 -0.00647 0.10021 0.01629 0.10823 A2 -0.07197 0.01619 -0.32429 -0.00687 -0.04102 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12355 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.02529 0.09995 0.55481 1.63700 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78924508D-02 Quartic linear search produced a step of 0.00295. Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.64693 -0.00035 0.00000 0.00000 0.00000 15.64693 R2 14.60542 -0.00010 0.00013 -0.00004 0.00009 14.60551 R3 1.82130 -0.00009 -0.00003 -0.00000 -0.00003 1.82126 R4 1.82125 0.00000 -0.00000 0.00000 -0.00000 1.82125 A1 1.82239 -0.00000 0.00000 0.00002 0.00002 1.82241 A2 2.12927 -0.00014 -0.00007 0.00003 -0.00005 2.12922 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.321293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.28 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7289 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4154 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9981 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02255679 RMS(Int)= 0.01085868 Iteration 2 RMS(Cart)= 0.00012637 RMS(Int)= 0.01085788 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085788 Iteration 1 RMS(Cart)= 0.00509550 RMS(Int)= 0.00245723 Iteration 2 RMS(Cart)= 0.00115308 RMS(Int)= 0.00266390 Iteration 3 RMS(Cart)= 0.00026120 RMS(Int)= 0.00276220 Iteration 4 RMS(Cart)= 0.00005918 RMS(Int)= 0.00278669 Iteration 5 RMS(Cart)= 0.00001341 RMS(Int)= 0.00279235 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279364 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.051017 0.000086 -4.508199 2 8 0 -0.288660 -0.000052 3.800402 3 1 0 0.481754 -0.000061 3.211642 4 1 0 -1.046092 0.000028 3.204452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.312000 0.000000 3 H 7.738204 0.969627 0.000000 4 H 7.776578 0.963774 1.527863 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.8044746 0.8031363 0.8016383 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9166396346 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9160638129 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008443 0.000002 -0.012053 Rot= 1.000000 0.000000 -0.000041 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352148015 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000014106 0.000000005 0.000438261 2 8 0.004599834 0.000000093 -0.003659128 3 1 -0.004693114 -0.000000017 0.003372563 4 1 0.000107386 -0.000000081 -0.000151697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693114 RMS 0.002383520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005316495 RMS 0.002115312 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 192 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13873 R2 0.02394 0.05466 R3 0.33447 0.10236 1.61853 R4 0.00410 -0.00509 -0.00623 0.55422 A1 0.04961 -0.00647 0.10021 0.01629 0.10823 A2 -0.07197 0.01619 -0.32429 -0.00687 -0.04102 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12355 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01780 0.02529 0.09990 0.55481 1.62875 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45395520D-05 EMin= 1.78036034D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02236812 RMS(Int)= 0.00030380 Iteration 2 RMS(Cart)= 0.00029068 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002484 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.70740 -0.00117 0.00000 0.00000 0.00000 15.70740 R2 14.62309 0.00073 0.00000 0.04325 0.04329 14.66637 R3 1.83233 -0.00532 0.00000 -0.01107 -0.01104 1.82129 R4 1.82127 0.00001 0.00000 -0.00003 -0.00003 1.82124 A1 1.82241 -0.00034 0.00000 0.00011 0.00011 1.82252 A2 2.15443 0.00102 0.00000 -0.02534 -0.02528 2.12914 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.040518 0.001800 NO RMS Displacement 0.022321 0.001200 NO Predicted change in Energy=-3.234165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.055538 0.000086 -4.509205 2 8 0 -0.295243 -0.000055 3.799338 3 1 0 0.484651 -0.000060 3.233084 4 1 0 -1.037886 0.000029 3.185080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.312000 0.000000 3 H 7.761110 0.963783 0.000000 4 H 7.756740 0.963759 1.523293 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.2115355 0.8031037 0.8016142 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9439665340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9433907149 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008213 -0.000002 -0.001512 Rot= 1.000000 -0.000000 0.000044 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352180515 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012153 0.000000007 0.000437835 2 8 0.000039408 0.000000195 -0.000452520 3 1 -0.000027029 -0.000000100 0.000015006 4 1 -0.000000226 -0.000000101 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452520 RMS 0.000182376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341617 RMS 0.000147127 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 192 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 3.3498D-01 1.5399D-01 Trust test= 1.00D+00 RLast= 5.13D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13868 R2 0.02397 0.05465 R3 0.33425 0.10243 1.61785 R4 0.00410 -0.00508 -0.00626 0.55422 A1 0.04959 -0.00647 0.10016 0.01629 0.10823 A2 -0.07191 0.01616 -0.32405 -0.00686 -0.04100 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12348 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01790 0.02529 0.09995 0.55481 1.63642 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79018915D-02 Quartic linear search produced a step of 0.00292. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.70740 -0.00034 0.00000 0.00000 0.00000 15.70740 R2 14.66637 -0.00010 0.00013 -0.00004 0.00008 14.66646 R3 1.82129 -0.00009 -0.00003 -0.00000 -0.00003 1.82125 R4 1.82124 0.00000 -0.00000 0.00000 -0.00000 1.82124 A1 1.82252 -0.00000 0.00000 0.00002 0.00002 1.82254 A2 2.12914 -0.00013 -0.00007 0.00003 -0.00004 2.12910 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.536679D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.312 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7611 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4229 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.991 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02256047 RMS(Int)= 0.01085727 Iteration 2 RMS(Cart)= 0.00012645 RMS(Int)= 0.01085647 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085647 Iteration 1 RMS(Cart)= 0.00509504 RMS(Int)= 0.00245627 Iteration 2 RMS(Cart)= 0.00115268 RMS(Int)= 0.00266283 Iteration 3 RMS(Cart)= 0.00026104 RMS(Int)= 0.00276104 Iteration 4 RMS(Cart)= 0.00005913 RMS(Int)= 0.00278551 Iteration 5 RMS(Cart)= 0.00001339 RMS(Int)= 0.00279116 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00279244 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.050405 0.000086 -4.532217 2 8 0 -0.289033 -0.000053 3.808370 3 1 0 0.481664 -0.000061 3.219998 4 1 0 -1.046243 0.000028 3.212147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.344000 0.000000 3 H 7.770452 0.969616 0.000000 4 H 7.808128 0.963768 1.527928 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.7626003 0.7969439 0.7954688 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8940896320 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8935138587 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008440 0.000002 -0.012051 Rot= 1.000000 0.000000 -0.000042 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352121742 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013905 0.000000005 0.000432975 2 8 0.004599208 0.000000103 -0.003649030 3 1 -0.004692545 -0.000000024 0.003367964 4 1 0.000107242 -0.000000084 -0.000151909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692545 RMS 0.002381413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313663 RMS 0.002113920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 193 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13868 R2 0.02397 0.05465 R3 0.33425 0.10243 1.61785 R4 0.00410 -0.00508 -0.00626 0.55422 A1 0.04959 -0.00647 0.10016 0.01629 0.10823 A2 -0.07191 0.01616 -0.32405 -0.00686 -0.04100 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12348 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01781 0.02529 0.09990 0.55481 1.62818 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44285275D-05 EMin= 1.78131871D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02233785 RMS(Int)= 0.00030302 Iteration 2 RMS(Cart)= 0.00028998 RMS(Int)= 0.00002469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002469 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.76787 -0.00117 0.00000 0.00000 0.00000 15.76787 R2 14.68403 0.00073 0.00000 0.04319 0.04323 14.72726 R3 1.83231 -0.00531 0.00000 -0.01106 -0.01103 1.82128 R4 1.82126 0.00001 0.00000 -0.00003 -0.00003 1.82123 A1 1.82255 -0.00034 0.00000 0.00011 0.00011 1.82265 A2 2.15431 0.00102 0.00000 -0.02530 -0.02524 2.12907 A3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.040471 0.001800 NO RMS Displacement 0.022291 0.001200 NO Predicted change in Energy=-3.228605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.054901 0.000086 -4.533223 2 8 0 -0.295611 -0.000056 3.807304 3 1 0 0.484541 -0.000060 3.241414 4 1 0 -1.038044 0.000029 3.192802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.344000 0.000000 3 H 7.793329 0.963778 0.000000 4 H 7.788326 0.963754 1.523361 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1736154 0.7969117 0.7954449 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.9213939671 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.9208181963 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008193 -0.000002 -0.001512 Rot= 1.000000 -0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352154186 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011957 0.000000007 0.000432556 2 8 0.000040627 0.000000198 -0.000447623 3 1 -0.000028445 -0.000000102 0.000015465 4 1 -0.000000224 -0.000000103 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447623 RMS 0.000180350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337522 RMS 0.000145416 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 193 out of 251 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= -3.24D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 3.3498D-01 1.5378D-01 Trust test= 1.00D+00 RLast= 5.13D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13862 R2 0.02400 0.05466 R3 0.33399 0.10249 1.61688 R4 0.00409 -0.00508 -0.00629 0.55422 A1 0.04957 -0.00646 0.10009 0.01629 0.10822 A2 -0.07184 0.01613 -0.32376 -0.00686 -0.04098 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12340 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01791 0.02529 0.09995 0.55481 1.63552 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79146256D-02 Quartic linear search produced a step of 0.00290. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.76787 -0.00034 0.00000 0.00000 0.00000 15.76787 R2 14.72726 -0.00009 0.00013 -0.00005 0.00008 14.72733 R3 1.82128 -0.00009 -0.00003 -0.00000 -0.00003 1.82124 R4 1.82123 0.00000 -0.00000 0.00000 0.00000 1.82123 A1 1.82265 -0.00000 0.00000 0.00002 0.00002 1.82267 A2 2.12907 -0.00013 -0.00007 0.00003 -0.00004 2.12903 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-2.749959D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.344 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7933 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4303 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9865 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02256402 RMS(Int)= 0.01085598 Iteration 2 RMS(Cart)= 0.00012652 RMS(Int)= 0.01085518 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085518 Iteration 1 RMS(Cart)= 0.00509467 RMS(Int)= 0.00245539 Iteration 2 RMS(Cart)= 0.00115233 RMS(Int)= 0.00266185 Iteration 3 RMS(Cart)= 0.00026090 RMS(Int)= 0.00275998 Iteration 4 RMS(Cart)= 0.00005908 RMS(Int)= 0.00278443 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00279007 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00279135 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.049784 0.000086 -4.556234 2 8 0 -0.289390 -0.000053 3.816338 3 1 0 0.481563 -0.000061 3.228318 4 1 0 -1.046405 0.000028 3.219876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.376000 0.000000 3 H 7.802665 0.969606 0.000000 4 H 7.839716 0.963763 1.527992 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.7219114 0.7908230 0.7893703 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8717128269 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8711371005 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008436 0.000002 -0.012050 Rot= 1.000000 0.000000 -0.000043 -0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352095779 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013720 0.000000005 0.000427841 2 8 0.004598648 0.000000111 -0.003639477 3 1 -0.004691995 -0.000000031 0.003363776 4 1 0.000107067 -0.000000085 -0.000152141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691995 RMS 0.002379443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005311013 RMS 0.002112620 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 194 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13862 R2 0.02400 0.05466 R3 0.33399 0.10249 1.61688 R4 0.00409 -0.00508 -0.00629 0.55422 A1 0.04957 -0.00646 0.10009 0.01629 0.10822 A2 -0.07184 0.01613 -0.32376 -0.00686 -0.04098 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12340 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01783 0.02529 0.09991 0.55481 1.62730 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43276645D-05 EMin= 1.78260349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02230687 RMS(Int)= 0.00030223 Iteration 2 RMS(Cart)= 0.00028926 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002453 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.82835 -0.00116 0.00000 0.00000 0.00000 15.82835 R2 14.74490 0.00073 0.00000 0.04313 0.04317 14.78807 R3 1.83229 -0.00531 0.00000 -0.01105 -0.01102 1.82127 R4 1.82125 0.00001 0.00000 -0.00003 -0.00003 1.82122 A1 1.82267 -0.00034 0.00000 0.00010 0.00010 1.82278 A2 2.15424 0.00102 0.00000 -0.02526 -0.02520 2.12903 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005097 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.040422 0.001800 NO RMS Displacement 0.022260 0.001200 NO Predicted change in Energy=-3.223553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.054257 0.000086 -4.557240 2 8 0 -0.295963 -0.000056 3.815271 3 1 0 0.484419 -0.000059 3.249708 4 1 0 -1.038215 0.000029 3.200558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.376000 0.000000 3 H 7.825511 0.963773 0.000000 4 H 7.819949 0.963748 1.523427 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1364197 0.7907910 0.7893465 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8989965484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8984208245 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008172 -0.000002 -0.001513 Rot= 1.000000 -0.000000 0.000046 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352128172 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011778 0.000000007 0.000427434 2 8 0.000041592 0.000000202 -0.000442847 3 1 -0.000029656 -0.000000104 0.000015838 4 1 -0.000000158 -0.000000105 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442847 RMS 0.000178375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333546 RMS 0.000143752 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 194 out of 251 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= -3.24D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 3.3498D-01 1.5357D-01 Trust test= 1.00D+00 RLast= 5.12D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13855 R2 0.02403 0.05467 R3 0.33368 0.10256 1.61565 R4 0.00409 -0.00507 -0.00632 0.55422 A1 0.04955 -0.00645 0.10000 0.01629 0.10821 A2 -0.07176 0.01611 -0.32341 -0.00685 -0.04096 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12331 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.02529 0.09995 0.55481 1.63435 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79302353D-02 Quartic linear search produced a step of 0.00288. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.82835 -0.00033 0.00000 0.00000 0.00000 15.82835 R2 14.78807 -0.00009 0.00012 -0.00005 0.00007 14.78814 R3 1.82127 -0.00009 -0.00003 -0.00000 -0.00003 1.82123 R4 1.82122 0.00000 -0.00000 0.00000 -0.00000 1.82122 A1 1.82278 -0.00000 0.00000 0.00002 0.00002 1.82280 A2 2.12903 -0.00013 -0.00007 0.00004 -0.00003 2.12900 A3 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.946578D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.376 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8255 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4375 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9847 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02256742 RMS(Int)= 0.01085482 Iteration 2 RMS(Cart)= 0.00012660 RMS(Int)= 0.01085401 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085401 Iteration 1 RMS(Cart)= 0.00509438 RMS(Int)= 0.00245461 Iteration 2 RMS(Cart)= 0.00115202 RMS(Int)= 0.00266096 Iteration 3 RMS(Cart)= 0.00026077 RMS(Int)= 0.00275903 Iteration 4 RMS(Cart)= 0.00005904 RMS(Int)= 0.00278345 Iteration 5 RMS(Cart)= 0.00001337 RMS(Int)= 0.00278909 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00279037 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.049155 0.000086 -4.580251 2 8 0 -0.289733 -0.000054 3.824306 3 1 0 0.481450 -0.000061 3.236603 4 1 0 -1.046578 0.000028 3.227638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.408000 0.000000 3 H 7.834842 0.969597 0.000000 4 H 7.871340 0.963757 1.528055 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.6824083 0.7847722 0.7833415 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8495071329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8489314520 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008433 0.000002 -0.012049 Rot= 1.000000 0.000000 -0.000044 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352070116 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013549 0.000000006 0.000422861 2 8 0.004598141 0.000000119 -0.003630505 3 1 -0.004691471 -0.000000037 0.003360011 4 1 0.000106879 -0.000000087 -0.000152367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691471 RMS 0.002377616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005308558 RMS 0.002111416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 195 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13855 R2 0.02403 0.05467 R3 0.33368 0.10256 1.61565 R4 0.00409 -0.00507 -0.00632 0.55422 A1 0.04955 -0.00645 0.10000 0.01629 0.10821 A2 -0.07176 0.01611 -0.32341 -0.00685 -0.04096 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12331 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01784 0.02529 0.09991 0.55481 1.62613 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.42369135D-05 EMin= 1.78417285D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02227554 RMS(Int)= 0.00030142 Iteration 2 RMS(Cart)= 0.00028853 RMS(Int)= 0.00002438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002438 Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.88882 -0.00116 0.00000 0.00000 0.00000 15.88882 R2 14.80571 0.00073 0.00000 0.04307 0.04311 14.84882 R3 1.83227 -0.00531 0.00000 -0.01104 -0.01102 1.82126 R4 1.82124 0.00001 0.00000 -0.00003 -0.00003 1.82121 A1 1.82280 -0.00034 0.00000 0.00010 0.00010 1.82290 A2 2.15421 0.00102 0.00000 -0.02522 -0.02516 2.12905 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005096 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.040372 0.001800 NO RMS Displacement 0.022229 0.001200 NO Predicted change in Energy=-3.219006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.053604 0.000086 -4.581257 2 8 0 -0.296301 -0.000057 3.823239 3 1 0 0.484286 -0.000059 3.257967 4 1 0 -1.038398 0.000030 3.208348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.408000 0.000000 3 H 7.857656 0.963768 0.000000 4 H 7.851609 0.963743 1.523492 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1000006 0.7847405 0.7833179 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8767726706 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8761969921 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008151 -0.000002 -0.001513 Rot= 1.000000 -0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352102463 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011615 0.000000008 0.000422469 2 8 0.000042419 0.000000204 -0.000438149 3 1 -0.000030676 -0.000000105 0.000016149 4 1 -0.000000128 -0.000000107 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438149 RMS 0.000176444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329691 RMS 0.000142137 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 195 out of 251 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= -3.23D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 3.3498D-01 1.5336D-01 Trust test= 1.00D+00 RLast= 5.11D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13848 R2 0.02406 0.05468 R3 0.33334 0.10262 1.61419 R4 0.00408 -0.00507 -0.00635 0.55422 A1 0.04953 -0.00645 0.09989 0.01628 0.10821 A2 -0.07168 0.01608 -0.32303 -0.00684 -0.04093 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12321 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01795 0.02529 0.09995 0.55481 1.63294 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79483137D-02 Quartic linear search produced a step of 0.00286. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.88882 -0.00033 0.00000 0.00000 0.00000 15.88882 R2 14.84882 -0.00009 0.00012 -0.00006 0.00007 14.84888 R3 1.82126 -0.00009 -0.00003 -0.00000 -0.00003 1.82122 R4 1.82121 0.00000 -0.00000 0.00000 0.00000 1.82121 A1 1.82290 -0.00000 0.00000 0.00002 0.00002 1.82292 A2 2.12905 -0.00013 -0.00007 0.00004 -0.00003 2.12902 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.128797D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.408 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8577 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4447 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9855 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02257070 RMS(Int)= 0.01085378 Iteration 2 RMS(Cart)= 0.00012667 RMS(Int)= 0.01085298 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085298 Iteration 1 RMS(Cart)= 0.00509417 RMS(Int)= 0.00245390 Iteration 2 RMS(Cart)= 0.00115175 RMS(Int)= 0.00266017 Iteration 3 RMS(Cart)= 0.00026066 RMS(Int)= 0.00275818 Iteration 4 RMS(Cart)= 0.00005901 RMS(Int)= 0.00278258 Iteration 5 RMS(Cart)= 0.00001336 RMS(Int)= 0.00278821 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278949 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.048518 0.000087 -4.604267 2 8 0 -0.290060 -0.000055 3.832276 3 1 0 0.481325 -0.000060 3.244853 4 1 0 -1.046763 0.000028 3.235435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.440000 0.000000 3 H 7.866983 0.969588 0.000000 4 H 7.903001 0.963752 1.528117 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.6440198 0.7787906 0.7773815 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8274704931 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8268948565 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008429 0.000002 -0.012048 Rot= 1.000000 0.000000 -0.000045 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352044744 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013392 0.000000006 0.000418034 2 8 0.004597691 0.000000125 -0.003622103 3 1 -0.004690988 -0.000000043 0.003356662 4 1 0.000106689 -0.000000088 -0.000152592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690988 RMS 0.002375930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005306307 RMS 0.002110311 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 196 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13848 R2 0.02406 0.05468 R3 0.33334 0.10262 1.61419 R4 0.00408 -0.00507 -0.00635 0.55422 A1 0.04953 -0.00645 0.09989 0.01628 0.10821 A2 -0.07168 0.01608 -0.32303 -0.00684 -0.04093 A3 -0.00328 -0.00151 -0.00356 0.00083 0.00055 A2 A3 A2 0.12321 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01786 0.02529 0.09991 0.55481 1.62473 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41562127D-05 EMin= 1.78598631D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02224426 RMS(Int)= 0.00030061 Iteration 2 RMS(Cart)= 0.00028780 RMS(Int)= 0.00002422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002422 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.94929 -0.00115 0.00000 0.00000 0.00000 15.94929 R2 14.86644 0.00073 0.00000 0.04301 0.04305 14.90950 R3 1.83226 -0.00531 0.00000 -0.01103 -0.01101 1.82125 R4 1.82123 0.00001 0.00000 -0.00003 -0.00003 1.82120 A1 1.82293 -0.00034 0.00000 0.00010 0.00010 1.82303 A2 2.15423 0.00102 0.00000 -0.02518 -0.02512 2.12911 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005095 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.040322 0.001800 NO RMS Displacement 0.022198 0.001200 NO Predicted change in Energy=-3.214962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052944 0.000087 -4.605273 2 8 0 -0.296623 -0.000057 3.831208 3 1 0 0.484143 -0.000059 3.266191 4 1 0 -1.038592 0.000030 3.216171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.440000 0.000000 3 H 7.889766 0.963763 0.000000 4 H 7.883305 0.963737 1.523556 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0643126 0.7787592 0.7773581 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8547201305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8541444962 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008131 -0.000002 -0.001513 Rot= 1.000000 -0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352077050 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011467 0.000000008 0.000417655 2 8 0.000043117 0.000000207 -0.000433542 3 1 -0.000031519 -0.000000106 0.000016410 4 1 -0.000000131 -0.000000108 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433542 RMS 0.000174558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325954 RMS 0.000140568 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 196 out of 251 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= -3.23D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.3498D-01 1.5314D-01 Trust test= 1.00D+00 RLast= 5.10D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13840 R2 0.02408 0.05471 R3 0.33296 0.10267 1.61253 R4 0.00408 -0.00506 -0.00637 0.55422 A1 0.04950 -0.00644 0.09978 0.01628 0.10820 A2 -0.07159 0.01606 -0.32261 -0.00684 -0.04090 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12310 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.02529 0.09995 0.55481 1.63131 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79684474D-02 Quartic linear search produced a step of 0.00285. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.94929 -0.00033 0.00000 0.00000 0.00000 15.94929 R2 14.90950 -0.00009 0.00012 -0.00006 0.00006 14.90956 R3 1.82125 -0.00009 -0.00003 -0.00000 -0.00003 1.82122 R4 1.82120 0.00000 -0.00000 0.00000 0.00000 1.82120 A1 1.82303 -0.00000 0.00000 0.00002 0.00002 1.82304 A2 2.12911 -0.00012 -0.00007 0.00004 -0.00003 2.12908 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.296038D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.44 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8898 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4516 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9888 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02257384 RMS(Int)= 0.01085287 Iteration 2 RMS(Cart)= 0.00012675 RMS(Int)= 0.01085206 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085206 Iteration 1 RMS(Cart)= 0.00509405 RMS(Int)= 0.00245329 Iteration 2 RMS(Cart)= 0.00115153 RMS(Int)= 0.00265948 Iteration 3 RMS(Cart)= 0.00026057 RMS(Int)= 0.00275744 Iteration 4 RMS(Cart)= 0.00005897 RMS(Int)= 0.00278182 Iteration 5 RMS(Cart)= 0.00001335 RMS(Int)= 0.00278744 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278872 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047874 0.000087 -4.628283 2 8 0 -0.290373 -0.000055 3.840246 3 1 0 0.481189 -0.000060 3.253069 4 1 0 -1.046958 0.000028 3.243265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.472000 0.000000 3 H 7.899089 0.969579 0.000000 4 H 7.934698 0.963746 1.528178 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.6066844 0.7728771 0.7714892 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8056008620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8050252685 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008425 0.000002 -0.012047 Rot= 1.000000 0.000000 -0.000046 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352019654 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013247 0.000000006 0.000413350 2 8 0.004597270 0.000000131 -0.003614268 3 1 -0.004690550 -0.000000048 0.003353717 4 1 0.000106527 -0.000000089 -0.000152800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690550 RMS 0.002374381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304252 RMS 0.002109303 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 197 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13840 R2 0.02408 0.05471 R3 0.33296 0.10267 1.61253 R4 0.00408 -0.00506 -0.00637 0.55422 A1 0.04950 -0.00644 0.09978 0.01628 0.10820 A2 -0.07159 0.01606 -0.32261 -0.00684 -0.04090 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12310 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01788 0.02529 0.09991 0.55481 1.62311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40857257D-05 EMin= 1.78800279D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02221344 RMS(Int)= 0.00029981 Iteration 2 RMS(Cart)= 0.00028709 RMS(Int)= 0.00002408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002408 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.00976 -0.00115 0.00000 0.00000 0.00000 16.00976 R2 14.92712 0.00073 0.00000 0.04296 0.04299 14.97011 R3 1.83224 -0.00530 0.00000 -0.01103 -0.01100 1.82124 R4 1.82122 0.00001 0.00000 -0.00003 -0.00003 1.82119 A1 1.82305 -0.00034 0.00000 0.00010 0.00010 1.82314 A2 2.15429 0.00102 0.00000 -0.02514 -0.02508 2.12921 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.040273 0.001800 NO RMS Displacement 0.022167 0.001200 NO Predicted change in Energy=-3.211429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052276 0.000087 -4.629289 2 8 0 -0.296930 -0.000058 3.839178 3 1 0 0.483988 -0.000059 3.274381 4 1 0 -1.038798 0.000030 3.224027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.472000 0.000000 3 H 7.921841 0.963758 0.000000 4 H 7.915036 0.963732 1.523618 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0293052 0.7728460 0.7714660 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8328369567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8322613655 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008110 -0.000002 -0.001512 Rot= 1.000000 -0.000000 0.000048 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352051925 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011332 0.000000008 0.000412980 2 8 0.000043572 0.000000208 -0.000429045 3 1 -0.000032153 -0.000000107 0.000016595 4 1 -0.000000087 -0.000000109 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429045 RMS 0.000172716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322324 RMS 0.000139039 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 197 out of 251 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= -3.23D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.3498D-01 1.5293D-01 Trust test= 1.00D+00 RLast= 5.10D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13832 R2 0.02411 0.05473 R3 0.33256 0.10273 1.61072 R4 0.00408 -0.00506 -0.00640 0.55422 A1 0.04948 -0.00644 0.09965 0.01628 0.10819 A2 -0.07149 0.01604 -0.32217 -0.00683 -0.04087 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12300 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.02529 0.09995 0.55481 1.62952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79902237D-02 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.00976 -0.00032 0.00000 0.00000 0.00000 16.00976 R2 14.97011 -0.00009 0.00012 -0.00006 0.00006 14.97017 R3 1.82124 -0.00009 -0.00003 -0.00000 -0.00003 1.82121 R4 1.82119 0.00000 -0.00000 0.00000 0.00000 1.82119 A1 1.82314 -0.00000 0.00000 0.00002 0.00002 1.82316 A2 2.12921 -0.00012 -0.00007 0.00004 -0.00003 2.12918 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.428793D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.472 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9218 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4585 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 121.9947 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02257685 RMS(Int)= 0.01085207 Iteration 2 RMS(Cart)= 0.00012682 RMS(Int)= 0.01085127 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.01085127 Iteration 1 RMS(Cart)= 0.00509402 RMS(Int)= 0.00245275 Iteration 2 RMS(Cart)= 0.00115136 RMS(Int)= 0.00265888 Iteration 3 RMS(Cart)= 0.00026049 RMS(Int)= 0.00275679 Iteration 4 RMS(Cart)= 0.00005895 RMS(Int)= 0.00278115 Iteration 5 RMS(Cart)= 0.00001334 RMS(Int)= 0.00278678 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278805 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047222 0.000087 -4.652298 2 8 0 -0.290671 -0.000056 3.848217 3 1 0 0.481041 -0.000060 3.261251 4 1 0 -1.047164 0.000028 3.251127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.504000 0.000000 3 H 7.931161 0.969571 0.000000 4 H 7.966430 0.963741 1.528238 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.5704207 0.7670307 0.7656636 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7838966884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7833211368 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008421 0.000002 -0.012047 Rot= 1.000000 0.000000 -0.000047 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351994838 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000013112 0.000000006 0.000408795 2 8 0.004596924 0.000000136 -0.003606955 3 1 -0.004690143 -0.000000053 0.003351178 4 1 0.000106331 -0.000000090 -0.000153018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690143 RMS 0.002372967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005302385 RMS 0.002108386 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 198 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13832 R2 0.02411 0.05473 R3 0.33256 0.10273 1.61072 R4 0.00408 -0.00506 -0.00640 0.55422 A1 0.04948 -0.00644 0.09965 0.01628 0.10819 A2 -0.07149 0.01604 -0.32217 -0.00683 -0.04087 A3 -0.00328 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12300 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01790 0.02529 0.09991 0.55481 1.62133 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40251373D-05 EMin= 1.79018115D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02218330 RMS(Int)= 0.00029904 Iteration 2 RMS(Cart)= 0.00028639 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.07023 -0.00114 0.00000 0.00000 0.00000 16.07023 R2 14.98772 0.00073 0.00000 0.04290 0.04294 15.03066 R3 1.83222 -0.00530 0.00000 -0.01102 -0.01100 1.82123 R4 1.82121 0.00001 0.00000 -0.00003 -0.00003 1.82118 A1 1.82317 -0.00034 0.00000 0.00010 0.00010 1.82326 A2 2.15439 0.00102 0.00000 -0.02509 -0.02504 2.12935 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.040225 0.001800 NO RMS Displacement 0.022137 0.001200 NO Predicted change in Energy=-3.208391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.051601 0.000087 -4.653303 2 8 0 -0.297223 -0.000058 3.847148 3 1 0 0.483823 -0.000059 3.282538 4 1 0 -1.039015 0.000030 3.231914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.504000 0.000000 3 H 7.953883 0.963752 0.000000 4 H 7.946801 0.963726 1.523679 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9949393 0.7669999 0.7656406 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.8111215301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.8105459806 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008090 -0.000002 -0.001511 Rot= 1.000000 -0.000000 0.000049 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352027078 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011209 0.000000008 0.000408440 2 8 0.000043841 0.000000210 -0.000424588 3 1 -0.000032592 -0.000000108 0.000016690 4 1 -0.000000041 -0.000000110 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424588 RMS 0.000170901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318794 RMS 0.000137546 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 198 out of 251 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= -3.22D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 3.3498D-01 1.5272D-01 Trust test= 1.00D+00 RLast= 5.09D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13824 R2 0.02413 0.05477 R3 0.33214 0.10278 1.60879 R4 0.00407 -0.00506 -0.00642 0.55422 A1 0.04945 -0.00643 0.09951 0.01628 0.10818 A2 -0.07139 0.01603 -0.32171 -0.00683 -0.04084 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12289 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01801 0.02529 0.09995 0.55481 1.62759 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80133386D-02 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.07023 -0.00032 0.00000 0.00000 0.00000 16.07023 R2 15.03066 -0.00009 0.00012 -0.00006 0.00006 15.03072 R3 1.82123 -0.00009 -0.00003 -0.00000 -0.00003 1.82120 R4 1.82118 0.00000 -0.00000 0.00000 0.00000 1.82118 A1 1.82326 -0.00000 0.00000 0.00002 0.00002 1.82328 A2 2.12935 -0.00012 -0.00007 0.00004 -0.00003 2.12933 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.517829D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.504 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9539 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9638 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4653 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.003 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02257974 RMS(Int)= 0.01085140 Iteration 2 RMS(Cart)= 0.00012688 RMS(Int)= 0.01085059 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085059 Iteration 1 RMS(Cart)= 0.00509406 RMS(Int)= 0.00245229 Iteration 2 RMS(Cart)= 0.00115123 RMS(Int)= 0.00265836 Iteration 3 RMS(Cart)= 0.00026043 RMS(Int)= 0.00275624 Iteration 4 RMS(Cart)= 0.00005893 RMS(Int)= 0.00278059 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278621 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278748 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.046563 0.000088 -4.676312 2 8 0 -0.290956 -0.000056 3.856188 3 1 0 0.480882 -0.000060 3.269401 4 1 0 -1.047380 0.000029 3.259020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.536000 0.000000 3 H 7.963200 0.969563 0.000000 4 H 7.998196 0.963735 1.528297 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.5352048 0.7612504 0.7599036 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7623560294 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7617805184 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008416 0.000002 -0.012047 Rot= 1.000000 0.000000 -0.000048 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351970289 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012986 0.000000006 0.000404356 2 8 0.004596664 0.000000141 -0.003600163 3 1 -0.004689776 -0.000000056 0.003349042 4 1 0.000106097 -0.000000091 -0.000153234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689776 RMS 0.002371690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005300714 RMS 0.002107562 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 199 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13824 R2 0.02413 0.05477 R3 0.33214 0.10278 1.60879 R4 0.00407 -0.00506 -0.00642 0.55422 A1 0.04945 -0.00643 0.09951 0.01628 0.10818 A2 -0.07139 0.01603 -0.32171 -0.00683 -0.04084 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12289 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01792 0.02529 0.09991 0.55481 1.61941 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.39731172D-05 EMin= 1.79249100D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02215378 RMS(Int)= 0.00029827 Iteration 2 RMS(Cart)= 0.00028570 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002380 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.13070 -0.00114 0.00000 0.00000 0.00000 16.13070 R2 15.04827 0.00073 0.00000 0.04284 0.04288 15.09115 R3 1.83221 -0.00530 0.00000 -0.01101 -0.01099 1.82122 R4 1.82120 0.00001 0.00000 -0.00003 -0.00003 1.82117 A1 1.82328 -0.00034 0.00000 0.00009 0.00009 1.82338 A2 2.15454 0.00102 0.00000 -0.02506 -0.02500 2.12954 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005092 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.040178 0.001800 NO RMS Displacement 0.022108 0.001200 NO Predicted change in Energy=-3.205783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.050919 0.000088 -4.677318 2 8 0 -0.297502 -0.000059 3.855120 3 1 0 0.483648 -0.000059 3.290662 4 1 0 -1.039243 0.000030 3.239832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.536000 0.000000 3 H 7.985892 0.963747 0.000000 4 H 7.978599 0.963721 1.523739 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9611646 0.7612199 0.7598808 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7895715512 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7889960423 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008071 -0.000002 -0.001511 Rot= 1.000000 -0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.352002503 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011095 0.000000008 0.000404016 2 8 0.000044076 0.000000211 -0.000420184 3 1 -0.000032923 -0.000000109 0.000016767 4 1 -0.000000058 -0.000000110 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420184 RMS 0.000169119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315360 RMS 0.000136091 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 199 out of 251 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= -3.22D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.3498D-01 1.5252D-01 Trust test= 1.00D+00 RLast= 5.08D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13815 R2 0.02416 0.05480 R3 0.33171 0.10282 1.60675 R4 0.00407 -0.00505 -0.00644 0.55422 A1 0.04942 -0.00643 0.09937 0.01628 0.10817 A2 -0.07130 0.01601 -0.32124 -0.00682 -0.04081 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12278 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.02529 0.09995 0.55481 1.62555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80373667D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.13070 -0.00032 0.00000 0.00000 0.00000 16.13070 R2 15.09115 -0.00009 0.00012 -0.00007 0.00005 15.09120 R3 1.82122 -0.00009 -0.00003 -0.00000 -0.00003 1.82119 R4 1.82117 0.00000 -0.00000 0.00000 0.00000 1.82117 A1 1.82338 -0.00000 0.00000 0.00002 0.00002 1.82339 A2 2.12954 -0.00012 -0.00007 0.00005 -0.00002 2.12951 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-3.595668D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.536 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9859 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4719 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0136 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02258251 RMS(Int)= 0.01085083 Iteration 2 RMS(Cart)= 0.00012695 RMS(Int)= 0.01085002 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085002 Iteration 1 RMS(Cart)= 0.00509418 RMS(Int)= 0.00245191 Iteration 2 RMS(Cart)= 0.00115114 RMS(Int)= 0.00265794 Iteration 3 RMS(Cart)= 0.00026038 RMS(Int)= 0.00275578 Iteration 4 RMS(Cart)= 0.00005891 RMS(Int)= 0.00278012 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278573 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278701 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045896 0.000088 -4.700327 2 8 0 -0.291227 -0.000057 3.864160 3 1 0 0.480713 -0.000060 3.277519 4 1 0 -1.047606 0.000029 3.266944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.568000 0.000000 3 H 7.995207 0.969556 0.000000 4 H 8.029996 0.963730 1.528356 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.5009011 0.7555351 0.7542084 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7409767439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7404012724 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008412 0.000002 -0.012047 Rot= 1.000000 0.000000 -0.000049 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351946000 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012864 0.000000006 0.000400008 2 8 0.004596429 0.000000144 -0.003593894 3 1 -0.004689462 -0.000000060 0.003347286 4 1 0.000105897 -0.000000091 -0.000153400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689462 RMS 0.002370540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005299237 RMS 0.002106829 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 200 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13815 R2 0.02416 0.05480 R3 0.33171 0.10282 1.60675 R4 0.00407 -0.00505 -0.00644 0.55422 A1 0.04942 -0.00643 0.09937 0.01628 0.10817 A2 -0.07130 0.01601 -0.32124 -0.00682 -0.04081 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12278 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01795 0.02529 0.09991 0.55481 1.61738 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.39293485D-05 EMin= 1.79489007D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02212519 RMS(Int)= 0.00029753 Iteration 2 RMS(Cart)= 0.00028505 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002366 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.19117 -0.00113 0.00000 0.00000 0.00000 16.19117 R2 15.10875 0.00073 0.00000 0.04279 0.04283 15.15158 R3 1.83220 -0.00530 0.00000 -0.01101 -0.01099 1.82121 R4 1.82119 0.00001 0.00000 -0.00003 -0.00003 1.82116 A1 1.82340 -0.00034 0.00000 0.00009 0.00009 1.82349 A2 2.15473 0.00103 0.00000 -0.02502 -0.02496 2.12976 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.040132 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-3.203588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.050231 0.000088 -4.701331 2 8 0 -0.297768 -0.000059 3.863092 3 1 0 0.483464 -0.000059 3.298756 4 1 0 -1.039481 0.000030 3.247780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.568000 0.000000 3 H 8.017869 0.963742 0.000000 4 H 8.010430 0.963716 1.523798 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9279088 0.7555050 0.7541858 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7681849715 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7676095021 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008051 -0.000002 -0.001510 Rot= 1.000000 -0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351978192 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010989 0.000000008 0.000399687 2 8 0.000044130 0.000000211 -0.000415872 3 1 -0.000033119 -0.000000109 0.000016795 4 1 -0.000000022 -0.000000111 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415872 RMS 0.000167369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312003 RMS 0.000134663 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 200 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.3498D-01 1.5232D-01 Trust test= 1.00D+00 RLast= 5.08D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13806 R2 0.02418 0.05484 R3 0.33127 0.10286 1.60465 R4 0.00406 -0.00505 -0.00647 0.55422 A1 0.04939 -0.00642 0.09922 0.01628 0.10816 A2 -0.07120 0.01600 -0.32077 -0.00682 -0.04077 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12267 A3 -0.00103 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.02529 0.09995 0.55481 1.62343 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80619409D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.19117 -0.00031 0.00000 0.00000 0.00000 16.19117 R2 15.15158 -0.00009 0.00012 -0.00007 0.00005 15.15163 R3 1.82121 -0.00009 -0.00003 -0.00000 -0.00003 1.82118 R4 1.82116 0.00000 -0.00000 0.00000 0.00000 1.82116 A1 1.82349 -0.00000 0.00000 0.00002 0.00002 1.82351 A2 2.12976 -0.00012 -0.00007 0.00005 -0.00002 2.12974 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-3.646293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.568 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0179 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4784 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0265 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02258517 RMS(Int)= 0.01085037 Iteration 2 RMS(Cart)= 0.00012702 RMS(Int)= 0.01084956 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084956 Iteration 1 RMS(Cart)= 0.00509437 RMS(Int)= 0.00245160 Iteration 2 RMS(Cart)= 0.00115108 RMS(Int)= 0.00265759 Iteration 3 RMS(Cart)= 0.00026035 RMS(Int)= 0.00275540 Iteration 4 RMS(Cart)= 0.00005890 RMS(Int)= 0.00277974 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278535 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278663 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045223 0.000088 -4.724340 2 8 0 -0.291485 -0.000057 3.872133 3 1 0 0.480534 -0.000060 3.285607 4 1 0 -1.047842 0.000029 3.274897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.600000 0.000000 3 H 8.027184 0.969549 0.000000 4 H 8.061827 0.963725 1.528413 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.4675054 0.7498840 0.7485769 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7197573995 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7191819665 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008407 0.000002 -0.012047 Rot= 1.000000 0.000000 -0.000050 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351921967 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012747 0.000000007 0.000395747 2 8 0.004596282 0.000000147 -0.003588073 3 1 -0.004689206 -0.000000062 0.003345909 4 1 0.000105670 -0.000000091 -0.000153583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689206 RMS 0.002369518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297950 RMS 0.002106187 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 201 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13806 R2 0.02418 0.05484 R3 0.33127 0.10286 1.60465 R4 0.00406 -0.00505 -0.00647 0.55422 A1 0.04939 -0.00642 0.09922 0.01628 0.10816 A2 -0.07120 0.01600 -0.32077 -0.00682 -0.04077 A3 -0.00327 -0.00151 -0.00355 0.00083 0.00055 A2 A3 A2 0.12267 A3 -0.00103 0.02530 ITU= 0 Eigenvalues --- 0.01797 0.02529 0.09991 0.55481 1.61527 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38959328D-05 EMin= 1.79734169D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02209854 RMS(Int)= 0.00029685 Iteration 2 RMS(Cart)= 0.00028444 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002354 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.25164 -0.00113 0.00000 0.00000 0.00000 16.25164 R2 15.16918 0.00073 0.00000 0.04273 0.04277 15.21195 R3 1.83218 -0.00530 0.00000 -0.01101 -0.01098 1.82120 R4 1.82118 0.00001 0.00000 -0.00003 -0.00003 1.82115 A1 1.82351 -0.00034 0.00000 0.00009 0.00009 1.82360 A2 2.15495 0.00103 0.00000 -0.02498 -0.02493 2.13002 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.040090 0.001800 NO RMS Displacement 0.022053 0.001200 NO Predicted change in Energy=-3.201912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.049536 0.000088 -4.725344 2 8 0 -0.298022 -0.000059 3.871065 3 1 0 0.483271 -0.000059 3.306822 4 1 0 -1.039729 0.000030 3.255754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.600000 0.000000 3 H 8.049818 0.963737 0.000000 4 H 8.042289 0.963711 1.523856 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8953505 0.7498542 0.7485545 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7469607381 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7463853070 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008033 -0.000002 -0.001508 Rot= 1.000000 -0.000000 0.000051 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351954142 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010887 0.000000008 0.000395428 2 8 0.000043958 0.000000212 -0.000411609 3 1 -0.000033066 -0.000000109 0.000016748 4 1 -0.000000005 -0.000000111 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411609 RMS 0.000165633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308679 RMS 0.000133241 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 201 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5213D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13798 R2 0.02420 0.05488 R3 0.33083 0.10289 1.60251 R4 0.00406 -0.00504 -0.00649 0.55422 A1 0.04936 -0.00642 0.09907 0.01627 0.10815 A2 -0.07110 0.01599 -0.32029 -0.00681 -0.04074 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12256 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01809 0.02529 0.09995 0.55481 1.62127 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80871560D-02 Quartic linear search produced a step of 0.00277. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.25164 -0.00031 0.00000 0.00000 0.00000 16.25164 R2 15.21195 -0.00009 0.00012 -0.00007 0.00005 15.21200 R3 1.82120 -0.00009 -0.00003 -0.00000 -0.00003 1.82117 R4 1.82115 0.00000 -0.00000 0.00000 0.00000 1.82115 A1 1.82360 -0.00000 0.00000 0.00002 0.00002 1.82362 A2 2.13002 -0.00012 -0.00007 0.00005 -0.00002 2.13000 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.646847D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.6 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0498 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4848 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0414 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02258772 RMS(Int)= 0.01085002 Iteration 2 RMS(Cart)= 0.00012708 RMS(Int)= 0.01084921 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084921 Iteration 1 RMS(Cart)= 0.00509464 RMS(Int)= 0.00245136 Iteration 2 RMS(Cart)= 0.00115107 RMS(Int)= 0.00265732 Iteration 3 RMS(Cart)= 0.00026033 RMS(Int)= 0.00275512 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00277944 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278505 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278633 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.044544 0.000089 -4.748354 2 8 0 -0.291731 -0.000057 3.880106 3 1 0 0.480345 -0.000060 3.293666 4 1 0 -1.048087 0.000029 3.282879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.632000 0.000000 3 H 8.059131 0.969543 0.000000 4 H 8.093688 0.963720 1.528470 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.4347980 0.7442960 0.7430082 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6986961379 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6981207422 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008402 0.000002 -0.012048 Rot= 1.000000 0.000000 -0.000051 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351898185 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012630 0.000000007 0.000391543 2 8 0.004596286 0.000000149 -0.003582610 3 1 -0.004689066 -0.000000064 0.003344890 4 1 0.000105411 -0.000000092 -0.000153823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689066 RMS 0.002368628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296888 RMS 0.002105648 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 202 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13798 R2 0.02420 0.05488 R3 0.33083 0.10289 1.60251 R4 0.00406 -0.00504 -0.00649 0.55422 A1 0.04936 -0.00642 0.09907 0.01627 0.10815 A2 -0.07110 0.01599 -0.32029 -0.00681 -0.04074 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12256 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01800 0.02529 0.09991 0.55481 1.61311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38708507D-05 EMin= 1.79985579D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02207315 RMS(Int)= 0.00029620 Iteration 2 RMS(Cart)= 0.00028386 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002343 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.31212 -0.00113 0.00000 0.00000 0.00000 16.31212 R2 15.22955 0.00073 0.00000 0.04268 0.04272 15.27227 R3 1.83217 -0.00530 0.00000 -0.01101 -0.01098 1.82119 R4 1.82117 0.00001 0.00000 -0.00003 -0.00003 1.82114 A1 1.82363 -0.00034 0.00000 0.00009 0.00009 1.82371 A2 2.15521 0.00103 0.00000 -0.02495 -0.02489 2.13032 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.040050 0.001800 NO RMS Displacement 0.022028 0.001200 NO Predicted change in Energy=-3.200654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.048835 0.000089 -4.749357 2 8 0 -0.298263 -0.000060 3.879039 3 1 0 0.483069 -0.000059 3.314859 4 1 0 -1.039987 0.000030 3.263755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.632000 0.000000 3 H 8.081739 0.963731 0.000000 4 H 8.074178 0.963705 1.523913 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8631046 0.7442665 0.7429861 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7258961900 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7253207963 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.008015 -0.000002 -0.001507 Rot= 1.000000 -0.000000 0.000052 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351930347 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010788 0.000000008 0.000391233 2 8 0.000043770 0.000000212 -0.000407336 3 1 -0.000032988 -0.000000109 0.000016686 4 1 0.000000007 -0.000000111 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407336 RMS 0.000163907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305424 RMS 0.000131847 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 202 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5195D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13789 R2 0.02422 0.05493 R3 0.33039 0.10292 1.60036 R4 0.00406 -0.00504 -0.00651 0.55422 A1 0.04932 -0.00642 0.09892 0.01627 0.10814 A2 -0.07100 0.01599 -0.31981 -0.00681 -0.04070 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12246 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.02529 0.09995 0.55481 1.61908 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81123495D-02 Quartic linear search produced a step of 0.00276. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.31212 -0.00031 0.00000 0.00000 0.00000 16.31212 R2 15.27227 -0.00009 0.00012 -0.00007 0.00005 15.27232 R3 1.82119 -0.00009 -0.00003 -0.00000 -0.00003 1.82116 R4 1.82114 0.00000 -0.00000 0.00000 0.00000 1.82114 A1 1.82371 -0.00000 0.00000 0.00002 0.00002 1.82373 A2 2.13032 -0.00012 -0.00007 0.00005 -0.00002 2.13030 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.640277D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.632 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0817 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4912 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0584 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02259017 RMS(Int)= 0.01084976 Iteration 2 RMS(Cart)= 0.00012715 RMS(Int)= 0.01084895 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084895 Iteration 1 RMS(Cart)= 0.00509496 RMS(Int)= 0.00245119 Iteration 2 RMS(Cart)= 0.00115109 RMS(Int)= 0.00265713 Iteration 3 RMS(Cart)= 0.00026032 RMS(Int)= 0.00275491 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00277923 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278484 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278611 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043859 0.000089 -4.772367 2 8 0 -0.291965 -0.000058 3.888080 3 1 0 0.480148 -0.000060 3.301699 4 1 0 -1.048340 0.000029 3.290885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.664000 0.000000 3 H 8.091051 0.969537 0.000000 4 H 8.125578 0.963714 1.528527 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.4029867 0.7387703 0.7375014 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6777914229 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6772160636 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008397 0.000002 -0.012049 Rot= 1.000000 0.000000 -0.000052 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351874652 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012515 0.000000007 0.000387380 2 8 0.004596267 0.000000151 -0.003577590 3 1 -0.004688919 -0.000000066 0.003344205 4 1 0.000105167 -0.000000092 -0.000153995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688919 RMS 0.002367831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295948 RMS 0.002105168 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 203 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13789 R2 0.02422 0.05493 R3 0.33039 0.10292 1.60036 R4 0.00406 -0.00504 -0.00651 0.55422 A1 0.04932 -0.00642 0.09892 0.01627 0.10814 A2 -0.07100 0.01599 -0.31981 -0.00681 -0.04070 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12246 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01802 0.02529 0.09991 0.55481 1.61093 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38533368D-05 EMin= 1.80236632D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02204929 RMS(Int)= 0.00029559 Iteration 2 RMS(Cart)= 0.00028333 RMS(Int)= 0.00002332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002332 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.37259 -0.00112 0.00000 0.00000 0.00000 16.37259 R2 15.28987 0.00073 0.00000 0.04264 0.04268 15.33255 R3 1.83216 -0.00530 0.00000 -0.01100 -0.01098 1.82118 R4 1.82116 0.00001 0.00000 -0.00003 -0.00003 1.82113 A1 1.82374 -0.00034 0.00000 0.00009 0.00009 1.82382 A2 2.15551 0.00103 0.00000 -0.02492 -0.02486 2.13065 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.040012 0.001800 NO RMS Displacement 0.022004 0.001200 NO Predicted change in Energy=-3.199775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.048129 0.000089 -4.773369 2 8 0 -0.298494 -0.000060 3.887013 3 1 0 0.482859 -0.000059 3.322872 4 1 0 -1.040253 0.000030 3.271781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.664000 0.000000 3 H 8.113634 0.963726 0.000000 4 H 8.106093 0.963700 1.523969 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8313473 0.7387411 0.7374794 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.7049902793 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.7044149218 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007998 -0.000002 -0.001506 Rot= 1.000000 -0.000000 0.000053 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351906806 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010690 0.000000008 0.000387075 2 8 0.000043443 0.000000211 -0.000403027 3 1 -0.000032742 -0.000000109 0.000016558 4 1 -0.000000011 -0.000000111 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403027 RMS 0.000162174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302191 RMS 0.000130456 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 203 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5178D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13781 R2 0.02424 0.05497 R3 0.32995 0.10295 1.59821 R4 0.00405 -0.00503 -0.00654 0.55422 A1 0.04929 -0.00641 0.09876 0.01627 0.10813 A2 -0.07091 0.01598 -0.31934 -0.00680 -0.04067 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12236 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01814 0.02529 0.09995 0.55481 1.61689 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81373853D-02 Quartic linear search produced a step of 0.00275. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.37259 -0.00030 0.00000 0.00000 0.00000 16.37259 R2 15.33255 -0.00008 0.00012 -0.00007 0.00005 15.33260 R3 1.82118 -0.00009 -0.00003 -0.00000 -0.00003 1.82115 R4 1.82113 0.00000 -0.00000 0.00000 0.00000 1.82113 A1 1.82382 -0.00000 0.00000 0.00002 0.00002 1.82384 A2 2.13065 -0.00011 -0.00007 0.00005 -0.00002 2.13063 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.593711D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.664 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1136 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.4974 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0771 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02259253 RMS(Int)= 0.01084959 Iteration 2 RMS(Cart)= 0.00012721 RMS(Int)= 0.01084878 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084878 Iteration 1 RMS(Cart)= 0.00509535 RMS(Int)= 0.00245108 Iteration 2 RMS(Cart)= 0.00115115 RMS(Int)= 0.00265700 Iteration 3 RMS(Cart)= 0.00026033 RMS(Int)= 0.00275477 Iteration 4 RMS(Cart)= 0.00005888 RMS(Int)= 0.00277909 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278470 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278597 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043168 0.000089 -4.796379 2 8 0 -0.292188 -0.000058 3.896054 3 1 0 0.479942 -0.000060 3.309706 4 1 0 -1.048602 0.000028 3.298916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.696000 0.000000 3 H 8.122947 0.969531 0.000000 4 H 8.157494 0.963709 1.528582 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.3718695 0.7333058 0.7320555 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6570415479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6564662239 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008392 0.000002 -0.012050 Rot= 1.000000 0.000000 -0.000053 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351851367 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012398 0.000000007 0.000383242 2 8 0.004596300 0.000000152 -0.003572909 3 1 -0.004688824 -0.000000068 0.003343831 4 1 0.000104922 -0.000000091 -0.000154165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688824 RMS 0.002367131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295160 RMS 0.002104760 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 204 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13781 R2 0.02424 0.05497 R3 0.32995 0.10295 1.59821 R4 0.00405 -0.00503 -0.00654 0.55422 A1 0.04929 -0.00641 0.09876 0.01627 0.10813 A2 -0.07091 0.01598 -0.31934 -0.00680 -0.04067 A3 -0.00327 -0.00151 -0.00354 0.00083 0.00055 A2 A3 A2 0.12236 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01805 0.02529 0.09991 0.55481 1.60876 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38434741D-05 EMin= 1.80485958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02202739 RMS(Int)= 0.00029503 Iteration 2 RMS(Cart)= 0.00028284 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002322 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.43306 -0.00112 0.00000 0.00000 0.00000 16.43306 R2 15.35014 0.00073 0.00000 0.04259 0.04263 15.39278 R3 1.83215 -0.00530 0.00000 -0.01100 -0.01098 1.82117 R4 1.82115 0.00001 0.00000 -0.00003 -0.00003 1.82112 A1 1.82384 -0.00034 0.00000 0.00009 0.00009 1.82393 A2 2.15584 0.00103 0.00000 -0.02489 -0.02483 2.13100 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.039977 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-3.199281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047418 0.000089 -4.797380 2 8 0 -0.298714 -0.000060 3.894988 3 1 0 0.482643 -0.000059 3.330861 4 1 0 -1.040527 0.000030 3.279828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.696000 0.000000 3 H 8.145506 0.963721 0.000000 4 H 8.138032 0.963695 1.524024 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8000553 0.7332769 0.7320338 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6842407946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6836654725 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007982 -0.000002 -0.001504 Rot= 1.000000 -0.000000 0.000053 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351883515 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010592 0.000000008 0.000382942 2 8 0.000042984 0.000000211 -0.000398743 3 1 -0.000032366 -0.000000109 0.000016399 4 1 -0.000000026 -0.000000110 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398743 RMS 0.000160447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298972 RMS 0.000129065 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 204 out of 251 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= -3.21D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5163D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13773 R2 0.02426 0.05502 R3 0.32953 0.10297 1.59610 R4 0.00405 -0.00503 -0.00656 0.55422 A1 0.04927 -0.00641 0.09861 0.01627 0.10812 A2 -0.07082 0.01598 -0.31889 -0.00680 -0.04064 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12226 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01816 0.02529 0.09995 0.55481 1.61473 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81621149D-02 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.43306 -0.00030 0.00000 0.00000 0.00000 16.43306 R2 15.39278 -0.00008 0.00012 -0.00007 0.00005 15.39283 R3 1.82117 -0.00009 -0.00003 -0.00000 -0.00003 1.82114 R4 1.82112 0.00000 -0.00000 0.00000 0.00000 1.82112 A1 1.82393 -0.00000 0.00000 0.00002 0.00002 1.82395 A2 2.13100 -0.00011 -0.00007 0.00005 -0.00002 2.13098 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.524426D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.696 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1455 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5036 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.0976 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02259479 RMS(Int)= 0.01084950 Iteration 2 RMS(Cart)= 0.00012727 RMS(Int)= 0.01084869 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084869 Iteration 1 RMS(Cart)= 0.00509580 RMS(Int)= 0.00245102 Iteration 2 RMS(Cart)= 0.00115123 RMS(Int)= 0.00265694 Iteration 3 RMS(Cart)= 0.00026034 RMS(Int)= 0.00275470 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00277902 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278463 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278590 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.042472 0.000090 -4.820392 2 8 0 -0.292402 -0.000058 3.904029 3 1 0 0.479729 -0.000060 3.317690 4 1 0 -1.048871 0.000028 3.306969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.728000 0.000000 3 H 8.154819 0.969526 0.000000 4 H 8.189434 0.963704 1.528638 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.3413566 0.7279017 0.7266697 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6364448105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6358695209 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008387 0.000002 -0.012051 Rot= 1.000000 0.000000 -0.000054 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351828328 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012281 0.000000007 0.000379120 2 8 0.004596391 0.000000153 -0.003568524 3 1 -0.004688795 -0.000000069 0.003343749 4 1 0.000104686 -0.000000091 -0.000154345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688795 RMS 0.002366525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294527 RMS 0.002104424 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 205 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13773 R2 0.02426 0.05502 R3 0.32953 0.10297 1.59610 R4 0.00405 -0.00503 -0.00656 0.55422 A1 0.04927 -0.00641 0.09861 0.01627 0.10812 A2 -0.07082 0.01598 -0.31889 -0.00680 -0.04064 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12226 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01807 0.02529 0.09991 0.55481 1.60661 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38413470D-05 EMin= 1.80732116D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02200760 RMS(Int)= 0.00029453 Iteration 2 RMS(Cart)= 0.00028241 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002313 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.49353 -0.00112 0.00000 0.00000 0.00000 16.49353 R2 15.41037 0.00073 0.00000 0.04255 0.04259 15.45296 R3 1.83214 -0.00529 0.00000 -0.01100 -0.01098 1.82116 R4 1.82114 0.00001 0.00000 -0.00003 -0.00003 1.82111 A1 1.82395 -0.00034 0.00000 0.00009 0.00009 1.82404 A2 2.15619 0.00103 0.00000 -0.02486 -0.02480 2.13139 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.039946 0.001800 NO RMS Displacement 0.021962 0.001200 NO Predicted change in Energy=-3.199175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.046702 0.000090 -4.821391 2 8 0 -0.298925 -0.000060 3.902963 3 1 0 0.482419 -0.000059 3.338829 4 1 0 -1.040808 0.000030 3.287896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.728000 0.000000 3 H 8.177357 0.963715 0.000000 4 H 8.169993 0.963690 1.524078 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7691603 0.7278731 0.7266482 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6636460721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6630707844 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007967 -0.000002 -0.001502 Rot= 1.000000 -0.000000 0.000054 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351860474 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010492 0.000000008 0.000378826 2 8 0.000042418 0.000000210 -0.000394441 3 1 -0.000031882 -0.000000108 0.000016191 4 1 -0.000000043 -0.000000110 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394441 RMS 0.000158714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295759 RMS 0.000127673 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 205 out of 251 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= -3.21D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5149D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13765 R2 0.02427 0.05506 R3 0.32913 0.10298 1.59404 R4 0.00405 -0.00503 -0.00657 0.55422 A1 0.04924 -0.00641 0.09847 0.01627 0.10811 A2 -0.07073 0.01598 -0.31845 -0.00679 -0.04061 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12217 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01819 0.02529 0.09995 0.55481 1.61262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81865731D-02 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.49353 -0.00030 0.00000 0.00000 0.00000 16.49353 R2 15.45296 -0.00008 0.00012 -0.00006 0.00005 15.45302 R3 1.82116 -0.00009 -0.00003 -0.00000 -0.00003 1.82113 R4 1.82111 0.00000 -0.00000 0.00000 0.00000 1.82111 A1 1.82404 -0.00000 0.00000 0.00002 0.00002 1.82405 A2 2.13139 -0.00011 -0.00007 0.00004 -0.00002 2.13137 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.427663D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.728 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1774 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5097 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1195 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02259698 RMS(Int)= 0.01084949 Iteration 2 RMS(Cart)= 0.00012733 RMS(Int)= 0.01084868 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084868 Iteration 1 RMS(Cart)= 0.00509630 RMS(Int)= 0.00245102 Iteration 2 RMS(Cart)= 0.00115134 RMS(Int)= 0.00265693 Iteration 3 RMS(Cart)= 0.00026037 RMS(Int)= 0.00275470 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00277901 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278462 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278590 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.041771 0.000090 -4.844404 2 8 0 -0.292606 -0.000058 3.912004 3 1 0 0.479509 -0.000060 3.325653 4 1 0 -1.049147 0.000028 3.315044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.760000 0.000000 3 H 8.186669 0.969520 0.000000 4 H 8.221398 0.963699 1.528692 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.3114140 0.7225571 0.7213430 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6159994284 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6154241723 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008382 0.000002 -0.012053 Rot= 1.000000 0.000000 -0.000055 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351805534 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012162 0.000000007 0.000375013 2 8 0.004596573 0.000000153 -0.003564428 3 1 -0.004688863 -0.000000069 0.003343954 4 1 0.000104452 -0.000000091 -0.000154539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688863 RMS 0.002366021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294072 RMS 0.002104169 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 206 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13765 R2 0.02427 0.05506 R3 0.32913 0.10298 1.59404 R4 0.00405 -0.00503 -0.00657 0.55422 A1 0.04924 -0.00641 0.09847 0.01627 0.10811 A2 -0.07073 0.01598 -0.31845 -0.00679 -0.04061 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12217 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01810 0.02529 0.09991 0.55481 1.60450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38458003D-05 EMin= 1.80975464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02198954 RMS(Int)= 0.00029408 Iteration 2 RMS(Cart)= 0.00028202 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002305 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.55400 -0.00111 0.00000 0.00000 0.00000 16.55400 R2 15.47056 0.00074 0.00000 0.04252 0.04255 15.51312 R3 1.83213 -0.00529 0.00000 -0.01100 -0.01098 1.82115 R4 1.82113 0.00001 0.00000 -0.00003 -0.00003 1.82110 A1 1.82406 -0.00034 0.00000 0.00008 0.00008 1.82414 A2 2.15657 0.00103 0.00000 -0.02483 -0.02478 2.13180 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.039918 0.001800 NO RMS Displacement 0.021944 0.001200 NO Predicted change in Energy=-3.199399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045982 0.000090 -4.845402 2 8 0 -0.299128 -0.000061 3.910939 3 1 0 0.482190 -0.000059 3.346777 4 1 0 -1.041096 0.000029 3.295983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.760000 0.000000 3 H 8.209187 0.963710 0.000000 4 H 8.201976 0.963685 1.524132 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7385703 0.7225289 0.7213217 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6432039074 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6426286531 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007952 -0.000002 -0.001500 Rot= 1.000000 -0.000000 0.000055 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351837682 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010390 0.000000008 0.000374721 2 8 0.000041839 0.000000209 -0.000390156 3 1 -0.000031392 -0.000000108 0.000015996 4 1 -0.000000058 -0.000000109 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390156 RMS 0.000156987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292564 RMS 0.000126288 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 206 out of 251 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= -3.21D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5135D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13758 R2 0.02429 0.05511 R3 0.32874 0.10299 1.59204 R4 0.00405 -0.00502 -0.00659 0.55422 A1 0.04921 -0.00640 0.09833 0.01627 0.10810 A2 -0.07065 0.01598 -0.31803 -0.00679 -0.04058 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12208 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01821 0.02529 0.09995 0.55481 1.61056 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82104278D-02 Quartic linear search produced a step of 0.00269. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.55400 -0.00029 0.00000 0.00000 0.00000 16.55400 R2 15.51312 -0.00008 0.00011 -0.00006 0.00005 15.51317 R3 1.82115 -0.00008 -0.00003 -0.00000 -0.00003 1.82112 R4 1.82110 0.00000 -0.00000 0.00000 0.00000 1.82110 A1 1.82414 -0.00000 0.00000 0.00002 0.00002 1.82416 A2 2.13180 -0.00011 -0.00007 0.00004 -0.00002 2.13177 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-3.336848D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.76 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2092 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5157 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1429 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02259908 RMS(Int)= 0.01084955 Iteration 2 RMS(Cart)= 0.00012739 RMS(Int)= 0.01084874 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084874 Iteration 1 RMS(Cart)= 0.00509685 RMS(Int)= 0.00245106 Iteration 2 RMS(Cart)= 0.00115148 RMS(Int)= 0.00265698 Iteration 3 RMS(Cart)= 0.00026040 RMS(Int)= 0.00275475 Iteration 4 RMS(Cart)= 0.00005890 RMS(Int)= 0.00277907 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00278468 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278595 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.041067 0.000090 -4.868415 2 8 0 -0.292802 -0.000058 3.919980 3 1 0 0.479282 -0.000060 3.333596 4 1 0 -1.049429 0.000028 3.323137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.792000 0.000000 3 H 8.218501 0.969515 0.000000 4 H 8.253382 0.963694 1.528747 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.2820574 0.7172712 0.7160747 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5957039780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5951287544 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008377 0.000002 -0.012054 Rot= 1.000000 0.000000 -0.000055 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351782985 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000012042 0.000000007 0.000370912 2 8 0.004596819 0.000000153 -0.003560591 3 1 -0.004688988 -0.000000069 0.003344416 4 1 0.000104211 -0.000000090 -0.000154737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688988 RMS 0.002365601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293753 RMS 0.002103977 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 207 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13758 R2 0.02429 0.05511 R3 0.32874 0.10299 1.59204 R4 0.00405 -0.00502 -0.00659 0.55422 A1 0.04921 -0.00640 0.09833 0.01627 0.10810 A2 -0.07065 0.01598 -0.31803 -0.00679 -0.04058 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12208 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01812 0.02529 0.09991 0.55481 1.60245 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38565748D-05 EMin= 1.81212713D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197340 RMS(Int)= 0.00029368 Iteration 2 RMS(Cart)= 0.00028168 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002298 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.61447 -0.00111 0.00000 0.00000 0.00000 16.61447 R2 15.53072 0.00074 0.00000 0.04248 0.04252 15.57323 R3 1.83212 -0.00529 0.00000 -0.01100 -0.01098 1.82114 R4 1.82112 0.00001 0.00000 -0.00003 -0.00003 1.82109 A1 1.82416 -0.00034 0.00000 0.00008 0.00008 1.82425 A2 2.15698 0.00103 0.00000 -0.02481 -0.02476 2.13222 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.039893 0.001800 NO RMS Displacement 0.021928 0.001200 NO Predicted change in Energy=-3.199941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.045258 0.000090 -4.869412 2 8 0 -0.299323 -0.000061 3.918916 3 1 0 0.481955 -0.000059 3.354707 4 1 0 -1.041390 0.000029 3.304087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.792000 0.000000 3 H 8.241000 0.963704 0.000000 4 H 8.233976 0.963679 1.524185 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7083217 0.7172433 0.7160536 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6229129712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6223377493 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007939 -0.000002 -0.001498 Rot= 1.000000 -0.000000 0.000055 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351815139 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010286 0.000000008 0.000370622 2 8 0.000041187 0.000000208 -0.000385848 3 1 -0.000030830 -0.000000107 0.000015772 4 1 -0.000000072 -0.000000108 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385848 RMS 0.000155253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289373 RMS 0.000124902 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 207 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5123D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13751 R2 0.02430 0.05516 R3 0.32836 0.10300 1.59011 R4 0.00404 -0.00502 -0.00661 0.55422 A1 0.04918 -0.00640 0.09820 0.01627 0.10809 A2 -0.07057 0.01598 -0.31763 -0.00678 -0.04055 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12200 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.02529 0.09995 0.55481 1.60858 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82335357D-02 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.61447 -0.00029 0.00000 0.00000 0.00000 16.61447 R2 15.57323 -0.00008 0.00011 -0.00006 0.00005 15.57329 R3 1.82114 -0.00008 -0.00003 -0.00000 -0.00003 1.82111 R4 1.82109 0.00000 -0.00000 0.00000 0.00000 1.82109 A1 1.82425 -0.00000 0.00000 0.00002 0.00002 1.82426 A2 2.13222 -0.00011 -0.00007 0.00004 -0.00002 2.13220 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-3.231019D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.792 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.241 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5216 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1674 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02260112 RMS(Int)= 0.01084967 Iteration 2 RMS(Cart)= 0.00012744 RMS(Int)= 0.01084886 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084886 Iteration 1 RMS(Cart)= 0.00509743 RMS(Int)= 0.00245114 Iteration 2 RMS(Cart)= 0.00115164 RMS(Int)= 0.00265708 Iteration 3 RMS(Cart)= 0.00026044 RMS(Int)= 0.00275485 Iteration 4 RMS(Cart)= 0.00005891 RMS(Int)= 0.00277917 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278478 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00278606 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.040358 0.000091 -4.892427 2 8 0 -0.292991 -0.000059 3.927956 3 1 0 0.479050 -0.000060 3.341522 4 1 0 -1.049716 0.000028 3.331246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.824000 0.000000 3 H 8.250315 0.969511 0.000000 4 H 8.285385 0.963689 1.528801 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.2532510 0.7120430 0.7108638 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5755569184 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5749817265 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008372 0.000002 -0.012056 Rot= 1.000000 0.000000 -0.000056 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351760681 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011919 0.000000007 0.000366814 2 8 0.004597116 0.000000152 -0.003556980 3 1 -0.004689160 -0.000000069 0.003345106 4 1 0.000103964 -0.000000089 -0.000154941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689160 RMS 0.002365253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293552 RMS 0.002103839 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 208 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13751 R2 0.02430 0.05516 R3 0.32836 0.10300 1.59011 R4 0.00404 -0.00502 -0.00661 0.55422 A1 0.04918 -0.00640 0.09820 0.01627 0.10809 A2 -0.07057 0.01598 -0.31763 -0.00678 -0.04055 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12200 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01814 0.02529 0.09991 0.55481 1.60047 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38731004D-05 EMin= 1.81442430D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02195925 RMS(Int)= 0.00029333 Iteration 2 RMS(Cart)= 0.00028139 RMS(Int)= 0.00002292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002292 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.67494 -0.00111 0.00000 0.00000 0.00000 16.67494 R2 15.59084 0.00074 0.00000 0.04245 0.04249 15.63332 R3 1.83211 -0.00529 0.00000 -0.01101 -0.01098 1.82113 R4 1.82111 0.00001 0.00000 -0.00003 -0.00003 1.82108 A1 1.82427 -0.00034 0.00000 0.00008 0.00008 1.82435 A2 2.15741 0.00104 0.00000 -0.02479 -0.02474 2.13267 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.039872 0.001800 NO RMS Displacement 0.021914 0.001200 NO Predicted change in Energy=-3.200772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.044532 0.000091 -4.893422 2 8 0 -0.299511 -0.000061 3.926893 3 1 0 0.481715 -0.000059 3.362621 4 1 0 -1.041689 0.000029 3.312206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.824000 0.000000 3 H 8.272798 0.963699 0.000000 4 H 8.265994 0.963674 1.524237 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6784370 0.7120154 0.7108429 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.6027715702 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.6021963800 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007926 -0.000002 -0.001496 Rot= 1.000000 -0.000000 0.000056 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351792843 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010178 0.000000008 0.000366525 2 8 0.000040472 0.000000206 -0.000381529 3 1 -0.000030200 -0.000000106 0.000015529 4 1 -0.000000093 -0.000000108 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381529 RMS 0.000153514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286182 RMS 0.000123513 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 208 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5113D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13744 R2 0.02431 0.05520 R3 0.32801 0.10300 1.58827 R4 0.00404 -0.00502 -0.00663 0.55422 A1 0.04916 -0.00640 0.09807 0.01627 0.10808 A2 -0.07049 0.01598 -0.31725 -0.00678 -0.04052 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12192 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01826 0.02529 0.09995 0.55481 1.60668 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82558016D-02 Quartic linear search produced a step of 0.00266. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.67494 -0.00029 0.00000 0.00000 0.00000 16.67494 R2 15.63332 -0.00008 0.00011 -0.00006 0.00005 15.63338 R3 1.82113 -0.00008 -0.00003 -0.00000 -0.00003 1.82110 R4 1.82108 0.00000 -0.00000 0.00000 0.00000 1.82108 A1 1.82435 -0.00000 0.00000 0.00002 0.00002 1.82437 A2 2.13267 -0.00011 -0.00007 0.00004 -0.00002 2.13265 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-3.114923D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.824 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2728 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5275 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.1931 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02260309 RMS(Int)= 0.01084985 Iteration 2 RMS(Cart)= 0.00012750 RMS(Int)= 0.01084903 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084903 Iteration 1 RMS(Cart)= 0.00509806 RMS(Int)= 0.00245127 Iteration 2 RMS(Cart)= 0.00115182 RMS(Int)= 0.00265722 Iteration 3 RMS(Cart)= 0.00026049 RMS(Int)= 0.00275500 Iteration 4 RMS(Cart)= 0.00005893 RMS(Int)= 0.00277932 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278493 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278621 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.039646 0.000091 -4.916438 2 8 0 -0.293173 -0.000059 3.935932 3 1 0 0.478812 -0.000060 3.349432 4 1 0 -1.050009 0.000028 3.339371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.856000 0.000000 3 H 8.282114 0.969506 0.000000 4 H 8.317404 0.963683 1.528854 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.2249335 0.7068718 0.7057096 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5555566728 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5549815117 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008367 0.000002 -0.012058 Rot= 1.000000 0.000000 -0.000057 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351738623 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011796 0.000000007 0.000362722 2 8 0.004597463 0.000000151 -0.003553563 3 1 -0.004689386 -0.000000069 0.003345999 4 1 0.000103718 -0.000000089 -0.000155158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689386 RMS 0.002364971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293462 RMS 0.002103753 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 209 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13744 R2 0.02431 0.05520 R3 0.32801 0.10300 1.58827 R4 0.00404 -0.00502 -0.00663 0.55422 A1 0.04916 -0.00640 0.09807 0.01627 0.10808 A2 -0.07049 0.01598 -0.31725 -0.00678 -0.04052 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12192 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01817 0.02529 0.09991 0.55481 1.59857 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38948507D-05 EMin= 1.81663682D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02194711 RMS(Int)= 0.00029304 Iteration 2 RMS(Cart)= 0.00028115 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002286 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.73541 -0.00111 0.00000 0.00000 0.00000 16.73541 R2 15.65093 0.00074 0.00000 0.04242 0.04246 15.69339 R3 1.83210 -0.00529 0.00000 -0.01101 -0.01098 1.82112 R4 1.82110 0.00001 0.00000 -0.00003 -0.00003 1.82107 A1 1.82437 -0.00034 0.00000 0.00008 0.00008 1.82445 A2 2.15785 0.00104 0.00000 -0.02477 -0.02472 2.13314 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.039853 0.001800 NO RMS Displacement 0.021902 0.001200 NO Predicted change in Energy=-3.201865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043802 0.000091 -4.917432 2 8 0 -0.299693 -0.000061 3.934870 3 1 0 0.481471 -0.000059 3.370522 4 1 0 -1.041992 0.000029 3.320338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.856000 0.000000 3 H 8.304582 0.963694 0.000000 4 H 8.298026 0.963669 1.524289 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6488948 0.7068445 0.7056889 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5827779653 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5822028059 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007914 -0.000002 -0.001494 Rot= 1.000000 -0.000000 0.000057 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351770795 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010069 0.000000008 0.000362431 2 8 0.000039711 0.000000205 -0.000377206 3 1 -0.000029523 -0.000000106 0.000015275 4 1 -0.000000119 -0.000000107 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377206 RMS 0.000151774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282994 RMS 0.000122124 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 209 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5103D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13738 R2 0.02432 0.05524 R3 0.32768 0.10300 1.58653 R4 0.00404 -0.00501 -0.00665 0.55422 A1 0.04914 -0.00640 0.09795 0.01626 0.10807 A2 -0.07043 0.01599 -0.31690 -0.00678 -0.04050 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12185 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01828 0.02529 0.09995 0.55482 1.60487 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82771192D-02 Quartic linear search produced a step of 0.00264. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.73541 -0.00028 0.00000 0.00000 0.00000 16.73541 R2 15.69339 -0.00008 0.00011 -0.00006 0.00005 15.69344 R3 1.82112 -0.00008 -0.00003 -0.00000 -0.00003 1.82109 R4 1.82107 0.00000 -0.00000 0.00000 0.00000 1.82107 A1 1.82445 -0.00000 0.00000 0.00002 0.00002 1.82447 A2 2.13314 -0.00011 -0.00007 0.00004 -0.00002 2.13311 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.993932D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.856 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3046 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5334 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2196 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02260500 RMS(Int)= 0.01085008 Iteration 2 RMS(Cart)= 0.00012756 RMS(Int)= 0.01084926 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084926 Iteration 1 RMS(Cart)= 0.00509871 RMS(Int)= 0.00245142 Iteration 2 RMS(Cart)= 0.00115202 RMS(Int)= 0.00265739 Iteration 3 RMS(Cart)= 0.00026055 RMS(Int)= 0.00275519 Iteration 4 RMS(Cart)= 0.00005894 RMS(Int)= 0.00277952 Iteration 5 RMS(Cart)= 0.00001333 RMS(Int)= 0.00278513 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278640 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038931 0.000091 -4.940449 2 8 0 -0.293349 -0.000059 3.943909 3 1 0 0.478570 -0.000060 3.357329 4 1 0 -1.050305 0.000028 3.347508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.888000 0.000000 3 H 8.313900 0.969502 0.000000 4 H 8.349438 0.963678 1.528907 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.1970836 0.7017566 0.7006111 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5357017084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5351265774 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008362 0.000002 -0.012059 Rot= 1.000000 0.000000 -0.000058 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351716809 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011671 0.000000006 0.000358638 2 8 0.004597856 0.000000150 -0.003550320 3 1 -0.004689659 -0.000000068 0.003347070 4 1 0.000103474 -0.000000088 -0.000155388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689659 RMS 0.002364749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293469 RMS 0.002103713 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 210 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13738 R2 0.02432 0.05524 R3 0.32768 0.10300 1.58653 R4 0.00404 -0.00501 -0.00665 0.55422 A1 0.04914 -0.00640 0.09795 0.01626 0.10807 A2 -0.07043 0.01599 -0.31690 -0.00678 -0.04050 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12185 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01819 0.02529 0.09991 0.55481 1.59677 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.39212582D-05 EMin= 1.81875428D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02193692 RMS(Int)= 0.00029280 Iteration 2 RMS(Cart)= 0.00028096 RMS(Int)= 0.00002282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002282 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.79589 -0.00110 0.00000 0.00000 0.00000 16.79589 R2 15.71099 0.00074 0.00000 0.04240 0.04244 15.75343 R3 1.83209 -0.00529 0.00000 -0.01101 -0.01099 1.82111 R4 1.82109 0.00001 0.00000 -0.00003 -0.00003 1.82106 A1 1.82447 -0.00034 0.00000 0.00008 0.00008 1.82455 A2 2.15832 0.00104 0.00000 -0.02476 -0.02470 2.13361 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.039838 0.001800 NO RMS Displacement 0.021891 0.001200 NO Predicted change in Energy=-3.203193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043070 0.000091 -4.941442 2 8 0 -0.299870 -0.000061 3.942848 3 1 0 0.481223 -0.000059 3.378410 4 1 0 -1.042299 0.000029 3.328481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.888000 0.000000 3 H 8.336355 0.963688 0.000000 4 H 8.330070 0.963664 1.524340 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6196753 0.7017297 0.7005907 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5629304749 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5623553455 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007903 -0.000002 -0.001491 Rot= 1.000000 -0.000000 0.000057 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351748995 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009958 0.000000008 0.000358347 2 8 0.000038914 0.000000203 -0.000372879 3 1 -0.000028811 -0.000000105 0.000015009 4 1 -0.000000146 -0.000000106 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372879 RMS 0.000150033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279814 RMS 0.000120738 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 210 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5095D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13733 R2 0.02432 0.05528 R3 0.32738 0.10300 1.58489 R4 0.00403 -0.00501 -0.00667 0.55422 A1 0.04912 -0.00640 0.09784 0.01626 0.10806 A2 -0.07036 0.01599 -0.31657 -0.00677 -0.04048 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12178 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01830 0.02529 0.09995 0.55482 1.60317 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82973861D-02 Quartic linear search produced a step of 0.00263. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.79589 -0.00028 0.00000 0.00000 0.00000 16.79589 R2 15.75343 -0.00008 0.00011 -0.00006 0.00006 15.75348 R3 1.82111 -0.00008 -0.00003 -0.00000 -0.00003 1.82108 R4 1.82106 0.00000 -0.00000 0.00000 0.00000 1.82106 A1 1.82455 -0.00000 0.00000 0.00002 0.00002 1.82457 A2 2.13361 -0.00011 -0.00006 0.00004 -0.00003 2.13359 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.869747D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.888 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3364 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5391 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.247 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02260686 RMS(Int)= 0.01085034 Iteration 2 RMS(Cart)= 0.00012761 RMS(Int)= 0.01084953 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084953 Iteration 1 RMS(Cart)= 0.00509940 RMS(Int)= 0.00245161 Iteration 2 RMS(Cart)= 0.00115223 RMS(Int)= 0.00265760 Iteration 3 RMS(Cart)= 0.00026061 RMS(Int)= 0.00275541 Iteration 4 RMS(Cart)= 0.00005896 RMS(Int)= 0.00277975 Iteration 5 RMS(Cart)= 0.00001334 RMS(Int)= 0.00278536 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278664 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038214 0.000092 -4.964460 2 8 0 -0.293520 -0.000059 3.951886 3 1 0 0.478324 -0.000061 3.365214 4 1 0 -1.050606 0.000028 3.355657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.920000 0.000000 3 H 8.345674 0.969498 0.000000 4 H 8.381485 0.963673 1.528959 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.1696925 0.6966968 0.6955677 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5159905162 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5154154143 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008357 0.000002 -0.012061 Rot= 1.000000 0.000000 -0.000058 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351695241 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011547 0.000000006 0.000354569 2 8 0.004598288 0.000000148 -0.003547236 3 1 -0.004689970 -0.000000068 0.003348297 4 1 0.000103229 -0.000000087 -0.000155630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689970 RMS 0.002364578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293562 RMS 0.002103713 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 211 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13733 R2 0.02432 0.05528 R3 0.32738 0.10300 1.58489 R4 0.00403 -0.00501 -0.00667 0.55422 A1 0.04912 -0.00640 0.09784 0.01626 0.10806 A2 -0.07036 0.01599 -0.31657 -0.00677 -0.04048 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12178 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01821 0.02529 0.09991 0.55481 1.59507 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.39517000D-05 EMin= 1.82076655D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02192862 RMS(Int)= 0.00029261 Iteration 2 RMS(Cart)= 0.00028082 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002278 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.85636 -0.00110 0.00000 0.00000 0.00000 16.85636 R2 15.77104 0.00074 0.00000 0.04238 0.04241 15.81345 R3 1.83209 -0.00529 0.00000 -0.01101 -0.01099 1.82110 R4 1.82108 0.00002 0.00000 -0.00003 -0.00003 1.82105 A1 1.82457 -0.00034 0.00000 0.00008 0.00008 1.82465 A2 2.15879 0.00104 0.00000 -0.02474 -0.02469 2.13410 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005092 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.039827 0.001800 NO RMS Displacement 0.021883 0.001200 NO Predicted change in Energy=-3.204723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.042335 0.000092 -4.965451 2 8 0 -0.300042 -0.000061 3.950826 3 1 0 0.480972 -0.000059 3.386289 4 1 0 -1.042610 0.000029 3.336633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.920000 0.000000 3 H 8.368119 0.963683 0.000000 4 H 8.362126 0.963659 1.524391 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5907863 0.6966702 0.6955475 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5432274429 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5426523426 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007894 -0.000002 -0.001489 Rot= 1.000000 -0.000000 0.000058 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351727441 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009845 0.000000008 0.000354277 2 8 0.000038091 0.000000201 -0.000368562 3 1 -0.000028072 -0.000000104 0.000014736 4 1 -0.000000174 -0.000000105 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368562 RMS 0.000148297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276647 RMS 0.000119355 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 211 out of 251 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= -3.22D-05 DEPred=-3.20D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5088D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13728 R2 0.02433 0.05532 R3 0.32710 0.10299 1.58337 R4 0.00403 -0.00500 -0.00669 0.55422 A1 0.04910 -0.00640 0.09774 0.01626 0.10806 A2 -0.07031 0.01600 -0.31626 -0.00677 -0.04046 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12172 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01832 0.02529 0.09995 0.55482 1.60158 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83165077D-02 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.85636 -0.00028 0.00000 0.00000 0.00000 16.85636 R2 15.81345 -0.00008 0.00011 -0.00005 0.00006 15.81351 R3 1.82110 -0.00008 -0.00003 -0.00000 -0.00003 1.82107 R4 1.82105 0.00000 -0.00000 0.00000 0.00000 1.82105 A1 1.82465 -0.00000 0.00000 0.00002 0.00002 1.82467 A2 2.13410 -0.00011 -0.00006 0.00004 -0.00003 2.13407 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.745499D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.92 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3681 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5448 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.2749 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02260867 RMS(Int)= 0.01085065 Iteration 2 RMS(Cart)= 0.00012767 RMS(Int)= 0.01084983 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01084983 Iteration 1 RMS(Cart)= 0.00510010 RMS(Int)= 0.00245182 Iteration 2 RMS(Cart)= 0.00115246 RMS(Int)= 0.00265783 Iteration 3 RMS(Cart)= 0.00026068 RMS(Int)= 0.00275567 Iteration 4 RMS(Cart)= 0.00005898 RMS(Int)= 0.00278001 Iteration 5 RMS(Cart)= 0.00001334 RMS(Int)= 0.00278562 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278690 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.037494 0.000092 -4.988470 2 8 0 -0.293687 -0.000059 3.959863 3 1 0 0.478074 -0.000061 3.373089 4 1 0 -1.050909 0.000028 3.363815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.952000 0.000000 3 H 8.377439 0.969494 0.000000 4 H 8.413542 0.963668 1.529011 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.1427404 0.6916916 0.6905785 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4964215970 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4958465235 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008351 0.000002 -0.012064 Rot= 1.000000 0.000000 -0.000059 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351673916 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011424 0.000000006 0.000350523 2 8 0.004598752 0.000000147 -0.003544294 3 1 -0.004690314 -0.000000067 0.003349654 4 1 0.000102986 -0.000000086 -0.000155883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690314 RMS 0.002364453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293727 RMS 0.002103747 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 212 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13728 R2 0.02433 0.05532 R3 0.32710 0.10299 1.58337 R4 0.00403 -0.00500 -0.00669 0.55422 A1 0.04910 -0.00640 0.09774 0.01626 0.10806 A2 -0.07031 0.01600 -0.31626 -0.00677 -0.04046 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12172 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01823 0.02529 0.09991 0.55482 1.59349 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.39855738D-05 EMin= 1.82266433D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02192218 RMS(Int)= 0.00029247 Iteration 2 RMS(Cart)= 0.00028073 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002276 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.91683 -0.00110 0.00000 0.00000 0.00000 16.91683 R2 15.83107 0.00074 0.00000 0.04236 0.04240 15.87346 R3 1.83208 -0.00529 0.00000 -0.01101 -0.01099 1.82109 R4 1.82107 0.00002 0.00000 -0.00003 -0.00003 1.82104 A1 1.82467 -0.00034 0.00000 0.00008 0.00008 1.82475 A2 2.15928 0.00104 0.00000 -0.02473 -0.02468 2.13460 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005092 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.039818 0.001800 NO RMS Displacement 0.021876 0.001200 NO Predicted change in Energy=-3.206426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.041600 0.000092 -4.989460 2 8 0 -0.300212 -0.000061 3.958804 3 1 0 0.480718 -0.000059 3.394160 4 1 0 -1.042923 0.000029 3.344793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.952000 0.000000 3 H 8.399874 0.963678 0.000000 4 H 8.394189 0.963654 1.524441 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5622372 0.6916653 0.6905585 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5236672387 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5230921668 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007885 -0.000002 -0.001486 Rot= 1.000000 -0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351706134 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009733 0.000000008 0.000350230 2 8 0.000037250 0.000000199 -0.000364265 3 1 -0.000027313 -0.000000103 0.000014461 4 1 -0.000000204 -0.000000104 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364265 RMS 0.000146568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273500 RMS 0.000117981 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 212 out of 251 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= -3.22D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5082D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13723 R2 0.02433 0.05536 R3 0.32684 0.10298 1.58197 R4 0.00403 -0.00500 -0.00670 0.55422 A1 0.04908 -0.00640 0.09764 0.01626 0.10805 A2 -0.07026 0.01601 -0.31599 -0.00676 -0.04044 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12167 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01833 0.02529 0.09995 0.55482 1.60012 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83343983D-02 Quartic linear search produced a step of 0.00260. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.91683 -0.00027 0.00000 0.00000 0.00000 16.91683 R2 15.87346 -0.00008 0.00011 -0.00005 0.00006 15.87352 R3 1.82109 -0.00008 -0.00003 -0.00000 -0.00003 1.82106 R4 1.82104 0.00000 -0.00000 0.00000 0.00000 1.82104 A1 1.82475 -0.00000 0.00000 0.00002 0.00002 1.82477 A2 2.13460 -0.00010 -0.00006 0.00004 -0.00003 2.13457 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.623732D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.952 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3999 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5505 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3034 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261043 RMS(Int)= 0.01085098 Iteration 2 RMS(Cart)= 0.00012772 RMS(Int)= 0.01085016 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085016 Iteration 1 RMS(Cart)= 0.00510083 RMS(Int)= 0.00245205 Iteration 2 RMS(Cart)= 0.00115269 RMS(Int)= 0.00265809 Iteration 3 RMS(Cart)= 0.00026075 RMS(Int)= 0.00275594 Iteration 4 RMS(Cart)= 0.00005900 RMS(Int)= 0.00278029 Iteration 5 RMS(Cart)= 0.00001335 RMS(Int)= 0.00278591 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278718 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.036773 0.000092 -5.012481 2 8 0 -0.293851 -0.000059 3.967840 3 1 0 0.477822 -0.000061 3.380956 4 1 0 -1.051214 0.000027 3.371981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.984000 0.000000 3 H 8.409197 0.969491 0.000000 4 H 8.445608 0.963663 1.529063 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.1162110 0.6867400 0.6856427 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4769934692 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4764184234 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008346 0.000002 -0.012066 Rot= 1.000000 0.000000 -0.000060 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351652834 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011304 0.000000006 0.000346510 2 8 0.004599243 0.000000145 -0.003541478 3 1 -0.004690684 -0.000000066 0.003351116 4 1 0.000102744 -0.000000086 -0.000156147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690684 RMS 0.002364366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293952 RMS 0.002103810 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 213 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13723 R2 0.02433 0.05536 R3 0.32684 0.10298 1.58197 R4 0.00403 -0.00500 -0.00670 0.55422 A1 0.04908 -0.00640 0.09764 0.01626 0.10805 A2 -0.07026 0.01601 -0.31599 -0.00676 -0.04044 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12167 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01824 0.02529 0.09991 0.55482 1.59203 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40222805D-05 EMin= 1.82443916D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191754 RMS(Int)= 0.00029238 Iteration 2 RMS(Cart)= 0.00028068 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002273 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.97730 -0.00109 0.00000 0.00000 0.00000 16.97730 R2 15.89108 0.00074 0.00000 0.04235 0.04238 15.93346 R3 1.83207 -0.00529 0.00000 -0.01102 -0.01099 1.82108 R4 1.82106 0.00002 0.00000 -0.00003 -0.00003 1.82103 A1 1.82477 -0.00034 0.00000 0.00008 0.00008 1.82485 A2 2.15977 0.00104 0.00000 -0.02473 -0.02467 2.13510 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.039812 0.001800 NO RMS Displacement 0.021872 0.001200 NO Predicted change in Energy=-3.208272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.040863 0.000092 -5.013468 2 8 0 -0.300378 -0.000061 3.966782 3 1 0 0.480463 -0.000060 3.402024 4 1 0 -1.043238 0.000028 3.352959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 8.984000 0.000000 3 H 8.431624 0.963672 0.000000 4 H 8.426260 0.963649 1.524490 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5340308 0.6867140 0.6856230 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.5042482544 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.5036732101 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007876 -0.000002 -0.001484 Rot= 1.000000 -0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351685070 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009621 0.000000008 0.000346216 2 8 0.000036397 0.000000197 -0.000359999 3 1 -0.000026541 -0.000000102 0.000014185 4 1 -0.000000234 -0.000000103 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359999 RMS 0.000144853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270379 RMS 0.000116618 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 213 out of 251 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= -3.22D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5077D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13719 R2 0.02434 0.05540 R3 0.32661 0.10296 1.58069 R4 0.00403 -0.00500 -0.00672 0.55422 A1 0.04907 -0.00640 0.09756 0.01626 0.10805 A2 -0.07021 0.01602 -0.31574 -0.00676 -0.04042 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12162 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01835 0.02529 0.09995 0.55482 1.59878 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83509781D-02 Quartic linear search produced a step of 0.00259. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.97730 -0.00027 0.00000 0.00000 0.00000 16.97730 R2 15.93346 -0.00008 0.00011 -0.00005 0.00006 15.93352 R3 1.82108 -0.00008 -0.00003 -0.00000 -0.00003 1.82105 R4 1.82103 0.00000 -0.00000 0.00000 0.00000 1.82103 A1 1.82485 -0.00000 0.00000 0.00002 0.00002 1.82486 A2 2.13510 -0.00010 -0.00006 0.00003 -0.00003 2.13507 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.506018D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.984 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4316 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5561 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3322 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261216 RMS(Int)= 0.01085134 Iteration 2 RMS(Cart)= 0.00012777 RMS(Int)= 0.01085052 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085052 Iteration 1 RMS(Cart)= 0.00510156 RMS(Int)= 0.00245229 Iteration 2 RMS(Cart)= 0.00115294 RMS(Int)= 0.00265837 Iteration 3 RMS(Cart)= 0.00026082 RMS(Int)= 0.00275624 Iteration 4 RMS(Cart)= 0.00005902 RMS(Int)= 0.00278059 Iteration 5 RMS(Cart)= 0.00001335 RMS(Int)= 0.00278621 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278749 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.036051 0.000093 -5.036491 2 8 0 -0.294012 -0.000059 3.975818 3 1 0 0.477568 -0.000061 3.388817 4 1 0 -1.051521 0.000027 3.380153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.016000 0.000000 3 H 8.440949 0.969487 0.000000 4 H 8.477680 0.963658 1.529113 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.0900957 0.6818414 0.6807597 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4577046731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4571296543 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008341 0.000002 -0.012068 Rot= 1.000000 0.000000 -0.000061 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351631992 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011186 0.000000006 0.000342537 2 8 0.004599753 0.000000143 -0.003538777 3 1 -0.004691072 -0.000000065 0.003352661 4 1 0.000102505 -0.000000085 -0.000156421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691072 RMS 0.002364311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294224 RMS 0.002103897 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 214 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13719 R2 0.02434 0.05540 R3 0.32661 0.10296 1.58069 R4 0.00403 -0.00500 -0.00672 0.55422 A1 0.04907 -0.00640 0.09756 0.01626 0.10805 A2 -0.07021 0.01602 -0.31574 -0.00676 -0.04042 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12162 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01826 0.02529 0.09991 0.55482 1.59069 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40612181D-05 EMin= 1.82608318D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191461 RMS(Int)= 0.00029234 Iteration 2 RMS(Cart)= 0.00028068 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002272 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.03777 -0.00109 0.00000 0.00000 0.00000 17.03777 R2 15.95108 0.00075 0.00000 0.04233 0.04237 15.99345 R3 1.83206 -0.00529 0.00000 -0.01102 -0.01100 1.82107 R4 1.82105 0.00002 0.00000 -0.00003 -0.00003 1.82102 A1 1.82487 -0.00034 0.00000 0.00007 0.00007 1.82494 A2 2.16027 0.00105 0.00000 -0.02472 -0.02467 2.13561 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.039809 0.001800 NO RMS Displacement 0.021869 0.001200 NO Predicted change in Energy=-3.210231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.040125 0.000093 -5.037477 2 8 0 -0.300543 -0.000061 3.974761 3 1 0 0.480205 -0.000060 3.409883 4 1 0 -1.043554 0.000028 3.361129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.016000 0.000000 3 H 8.463370 0.963667 0.000000 4 H 8.458336 0.963644 1.524539 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.5061733 0.6818158 0.6807401 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4849689092 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4843938919 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007869 -0.000002 -0.001481 Rot= 1.000000 -0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351664247 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009512 0.000000007 0.000342243 2 8 0.000035538 0.000000196 -0.000355775 3 1 -0.000025762 -0.000000101 0.000013909 4 1 -0.000000265 -0.000000102 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355775 RMS 0.000143154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267294 RMS 0.000115270 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 214 out of 251 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= -3.23D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5074D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13716 R2 0.02434 0.05543 R3 0.32641 0.10295 1.57955 R4 0.00402 -0.00499 -0.00674 0.55422 A1 0.04905 -0.00640 0.09749 0.01626 0.10804 A2 -0.07017 0.01602 -0.31552 -0.00676 -0.04041 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12158 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01837 0.02529 0.09995 0.55482 1.59757 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83661725D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.03777 -0.00027 0.00000 0.00000 0.00000 17.03777 R2 15.99345 -0.00007 0.00011 -0.00005 0.00006 15.99352 R3 1.82107 -0.00007 -0.00003 -0.00000 -0.00003 1.82104 R4 1.82102 0.00000 -0.00000 0.00000 0.00000 1.82102 A1 1.82494 -0.00000 0.00000 0.00002 0.00002 1.82496 A2 2.13561 -0.00010 -0.00006 0.00003 -0.00003 2.13558 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-2.393763D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.016 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4634 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5616 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3613 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261385 RMS(Int)= 0.01085172 Iteration 2 RMS(Cart)= 0.00012782 RMS(Int)= 0.01085089 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085089 Iteration 1 RMS(Cart)= 0.00510231 RMS(Int)= 0.00245255 Iteration 2 RMS(Cart)= 0.00115319 RMS(Int)= 0.00265865 Iteration 3 RMS(Cart)= 0.00026089 RMS(Int)= 0.00275655 Iteration 4 RMS(Cart)= 0.00005904 RMS(Int)= 0.00278091 Iteration 5 RMS(Cart)= 0.00001336 RMS(Int)= 0.00278653 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00278781 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.035327 0.000093 -5.060501 2 8 0 -0.294171 -0.000059 3.983796 3 1 0 0.477312 -0.000061 3.396674 4 1 0 -1.051829 0.000027 3.388328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.048000 0.000000 3 H 8.472697 0.969484 0.000000 4 H 8.509758 0.963654 1.529164 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.0643860 0.6769951 0.6759285 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4385537685 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4379787759 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008336 0.000002 -0.012070 Rot= 1.000000 0.000000 -0.000061 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351611388 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000011073 0.000000006 0.000338617 2 8 0.004600276 0.000000141 -0.003536180 3 1 -0.004691472 -0.000000064 0.003354265 4 1 0.000102269 -0.000000084 -0.000156702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691472 RMS 0.002364281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294530 RMS 0.002104001 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 215 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13716 R2 0.02434 0.05543 R3 0.32641 0.10295 1.57955 R4 0.00402 -0.00499 -0.00674 0.55422 A1 0.04905 -0.00640 0.09749 0.01626 0.10804 A2 -0.07017 0.01602 -0.31552 -0.00676 -0.04041 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12158 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01828 0.02529 0.09991 0.55482 1.58948 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41017882D-05 EMin= 1.82758904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191333 RMS(Int)= 0.00029234 Iteration 2 RMS(Cart)= 0.00028071 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002272 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.09824 -0.00109 0.00000 0.00000 0.00000 17.09824 R2 16.01108 0.00075 0.00000 0.04232 0.04236 16.05344 R3 1.83206 -0.00529 0.00000 -0.01102 -0.01100 1.82106 R4 1.82104 0.00002 0.00000 -0.00003 -0.00003 1.82101 A1 1.82497 -0.00034 0.00000 0.00007 0.00007 1.82504 A2 2.16078 0.00105 0.00000 -0.02471 -0.02466 2.13612 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.039809 0.001800 NO RMS Displacement 0.021867 0.001200 NO Predicted change in Energy=-3.212272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.039386 0.000093 -5.061485 2 8 0 -0.300706 -0.000062 3.982741 3 1 0 0.479947 -0.000060 3.417740 4 1 0 -1.043871 0.000028 3.369302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.048000 0.000000 3 H 8.495113 0.963662 0.000000 4 H 8.490415 0.963640 1.524587 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.4786737 0.6769697 0.6759092 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4658276493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4652526582 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007862 -0.000002 -0.001479 Rot= 1.000000 -0.000000 0.000061 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351643663 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009406 0.000000007 0.000338323 2 8 0.000034679 0.000000194 -0.000351605 3 1 -0.000024979 -0.000000100 0.000013635 4 1 -0.000000294 -0.000000101 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351605 RMS 0.000141477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264251 RMS 0.000113941 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 215 out of 251 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= -3.23D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5071D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13713 R2 0.02434 0.05546 R3 0.32623 0.10293 1.57853 R4 0.00402 -0.00499 -0.00676 0.55422 A1 0.04904 -0.00640 0.09742 0.01626 0.10804 A2 -0.07014 0.01603 -0.31533 -0.00675 -0.04040 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12154 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01838 0.02529 0.09995 0.55482 1.59649 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83799147D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.09824 -0.00026 0.00000 0.00000 0.00000 17.09824 R2 16.05344 -0.00007 0.00011 -0.00004 0.00007 16.05350 R3 1.82106 -0.00007 -0.00003 -0.00000 -0.00003 1.82103 R4 1.82101 0.00000 -0.00000 0.00000 0.00000 1.82101 A1 1.82504 -0.00000 0.00000 0.00002 0.00002 1.82506 A2 2.13612 -0.00010 -0.00006 0.00003 -0.00003 2.13608 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.288189D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.048 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4951 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.567 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.3905 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261552 RMS(Int)= 0.01085210 Iteration 2 RMS(Cart)= 0.00012787 RMS(Int)= 0.01085128 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085128 Iteration 1 RMS(Cart)= 0.00510306 RMS(Int)= 0.00245281 Iteration 2 RMS(Cart)= 0.00115344 RMS(Int)= 0.00265895 Iteration 3 RMS(Cart)= 0.00026097 RMS(Int)= 0.00275687 Iteration 4 RMS(Cart)= 0.00005906 RMS(Int)= 0.00278124 Iteration 5 RMS(Cart)= 0.00001337 RMS(Int)= 0.00278686 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278814 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00278843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034603 0.000093 -5.084510 2 8 0 -0.294329 -0.000059 3.991774 3 1 0 0.477054 -0.000061 3.404527 4 1 0 -1.052138 0.000027 3.396506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.080000 0.000000 3 H 8.504443 0.969480 0.000000 4 H 8.541839 0.963649 1.529214 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.0390725 0.6722002 0.6711486 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4195393309 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4189643639 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008330 0.000002 -0.012072 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351591018 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010964 0.000000006 0.000334756 2 8 0.004600803 0.000000139 -0.003533675 3 1 -0.004691874 -0.000000062 0.003355907 4 1 0.000102035 -0.000000083 -0.000156988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691874 RMS 0.002364270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294859 RMS 0.002104118 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 216 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13713 R2 0.02434 0.05546 R3 0.32623 0.10293 1.57853 R4 0.00402 -0.00499 -0.00676 0.55422 A1 0.04904 -0.00640 0.09742 0.01626 0.10804 A2 -0.07014 0.01603 -0.31533 -0.00675 -0.04040 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12154 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01829 0.02529 0.09991 0.55482 1.58840 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41433981D-05 EMin= 1.82895015D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191361 RMS(Int)= 0.00029239 Iteration 2 RMS(Cart)= 0.00028079 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002272 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.15871 -0.00109 0.00000 0.00000 0.00000 17.15871 R2 16.07107 0.00075 0.00000 0.04232 0.04236 16.11342 R3 1.83205 -0.00529 0.00000 -0.01103 -0.01100 1.82105 R4 1.82103 0.00002 0.00000 -0.00003 -0.00003 1.82101 A1 1.82506 -0.00034 0.00000 0.00007 0.00007 1.82513 A2 2.16128 0.00105 0.00000 -0.02471 -0.02466 2.13663 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005095 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.039812 0.001800 NO RMS Displacement 0.021867 0.001200 NO Predicted change in Energy=-3.214365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038647 0.000094 -5.085493 2 8 0 -0.300868 -0.000062 3.990720 3 1 0 0.479687 -0.000060 3.425594 4 1 0 -1.044188 0.000028 3.377476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.080000 0.000000 3 H 8.526856 0.963657 0.000000 4 H 8.522496 0.963635 1.524635 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.4515379 0.6721751 0.6711295 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4468229417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4462479761 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007857 -0.000002 -0.001476 Rot= 1.000000 -0.000000 0.000061 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351623315 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009304 0.000000007 0.000334464 2 8 0.000033825 0.000000192 -0.000347498 3 1 -0.000024198 -0.000000099 0.000013364 4 1 -0.000000323 -0.000000100 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347498 RMS 0.000139826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261258 RMS 0.000112633 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 216 out of 251 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= -3.23D-05 DEPred=-3.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5069D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13710 R2 0.02433 0.05549 R3 0.32608 0.10291 1.57764 R4 0.00402 -0.00499 -0.00678 0.55422 A1 0.04903 -0.00641 0.09737 0.01626 0.10803 A2 -0.07011 0.01604 -0.31517 -0.00675 -0.04039 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12152 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01839 0.02529 0.09995 0.55482 1.59555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83921529D-02 Quartic linear search produced a step of 0.00257. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.15871 -0.00026 0.00000 0.00000 0.00000 17.15871 R2 16.11342 -0.00007 0.00011 -0.00004 0.00007 16.11349 R3 1.82105 -0.00007 -0.00003 -0.00000 -0.00003 1.82102 R4 1.82101 0.00000 -0.00000 0.00000 0.00000 1.82101 A1 1.82513 -0.00000 0.00000 0.00002 0.00002 1.82515 A2 2.13663 -0.00010 -0.00006 0.00003 -0.00003 2.13659 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.190111D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.08 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5269 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5724 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.4196 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261716 RMS(Int)= 0.01085250 Iteration 2 RMS(Cart)= 0.00012792 RMS(Int)= 0.01085167 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085167 Iteration 1 RMS(Cart)= 0.00510381 RMS(Int)= 0.00245308 Iteration 2 RMS(Cart)= 0.00115370 RMS(Int)= 0.00265926 Iteration 3 RMS(Cart)= 0.00026105 RMS(Int)= 0.00275720 Iteration 4 RMS(Cart)= 0.00005908 RMS(Int)= 0.00278157 Iteration 5 RMS(Cart)= 0.00001337 RMS(Int)= 0.00278720 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278848 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00278877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.033878 0.000094 -5.108520 2 8 0 -0.294486 -0.000059 3.999753 3 1 0 0.476796 -0.000061 3.412379 4 1 0 -1.052447 0.000027 3.404685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.112000 0.000000 3 H 8.536187 0.969477 0.000000 4 H 8.573922 0.963644 1.529263 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 429.0141453 0.6674560 0.6664192 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4006599444 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4000850023 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008325 0.000002 -0.012074 Rot= 1.000000 0.000000 -0.000063 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351570880 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010861 0.000000006 0.000330966 2 8 0.004601332 0.000000137 -0.003531255 3 1 -0.004692275 -0.000000061 0.003357566 4 1 0.000101804 -0.000000082 -0.000157276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692275 RMS 0.002364273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295202 RMS 0.002104243 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 217 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13710 R2 0.02433 0.05549 R3 0.32608 0.10291 1.57764 R4 0.00402 -0.00499 -0.00678 0.55422 A1 0.04903 -0.00641 0.09737 0.01626 0.10803 A2 -0.07011 0.01604 -0.31517 -0.00675 -0.04039 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12152 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01830 0.02529 0.09991 0.55482 1.58746 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41854689D-05 EMin= 1.83016139D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191535 RMS(Int)= 0.00029248 Iteration 2 RMS(Cart)= 0.00028090 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002272 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.21918 -0.00108 0.00000 0.00000 0.00000 17.21918 R2 16.13106 0.00075 0.00000 0.04232 0.04235 16.17341 R3 1.83205 -0.00530 0.00000 -0.01103 -0.01101 1.82104 R4 1.82102 0.00002 0.00000 -0.00003 -0.00003 1.82100 A1 1.82515 -0.00034 0.00000 0.00007 0.00007 1.82523 A2 2.16179 0.00105 0.00000 -0.02471 -0.02466 2.13713 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005096 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.039816 0.001800 NO RMS Displacement 0.021869 0.001200 NO Predicted change in Energy=-3.216483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.037909 0.000094 -5.109500 2 8 0 -0.301031 -0.000062 3.998700 3 1 0 0.479428 -0.000060 3.433449 4 1 0 -1.044504 0.000028 3.385649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.112000 0.000000 3 H 8.558599 0.963652 0.000000 4 H 8.554578 0.963630 1.524681 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.4247686 0.6674313 0.6664003 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4279532638 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4273783230 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007852 -0.000002 -0.001474 Rot= 1.000000 -0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351603198 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009207 0.000000007 0.000330676 2 8 0.000032984 0.000000190 -0.000343467 3 1 -0.000023427 -0.000000098 0.000013100 4 1 -0.000000350 -0.000000099 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343467 RMS 0.000138206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258323 RMS 0.000111351 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 217 out of 251 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= -3.23D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5069D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13708 R2 0.02433 0.05551 R3 0.32596 0.10289 1.57690 R4 0.00402 -0.00498 -0.00679 0.55422 A1 0.04903 -0.00641 0.09732 0.01626 0.10803 A2 -0.07009 0.01605 -0.31503 -0.00674 -0.04038 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12149 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01840 0.02529 0.09995 0.55482 1.59475 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84028456D-02 Quartic linear search produced a step of 0.00257. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.21918 -0.00026 0.00000 0.00000 0.00000 17.21918 R2 16.17341 -0.00007 0.00011 -0.00004 0.00007 16.17348 R3 1.82104 -0.00007 -0.00003 -0.00000 -0.00003 1.82101 R4 1.82100 0.00000 -0.00000 0.00000 0.00000 1.82100 A1 1.82523 -0.00000 0.00000 0.00002 0.00002 1.82524 A2 2.13713 -0.00010 -0.00006 0.00003 -0.00004 2.13710 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.100875D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.112 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5586 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9637 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5777 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.4487 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02261878 RMS(Int)= 0.01085289 Iteration 2 RMS(Cart)= 0.00012797 RMS(Int)= 0.01085207 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085207 Iteration 1 RMS(Cart)= 0.00510456 RMS(Int)= 0.00245336 Iteration 2 RMS(Cart)= 0.00115395 RMS(Int)= 0.00265956 Iteration 3 RMS(Cart)= 0.00026113 RMS(Int)= 0.00275753 Iteration 4 RMS(Cart)= 0.00005910 RMS(Int)= 0.00278191 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00278754 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278882 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00278911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.033154 0.000094 -5.132529 2 8 0 -0.294644 -0.000059 4.007731 3 1 0 0.476538 -0.000061 3.420230 4 1 0 -1.052756 0.000027 3.412864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.144000 0.000000 3 H 8.567933 0.969473 0.000000 4 H 8.606005 0.963639 1.529311 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.9895934 0.6627619 0.6617396 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3819142080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3813392902 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008320 0.000002 -0.012077 Rot= 1.000000 0.000000 -0.000063 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351550968 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010764 0.000000006 0.000327253 2 8 0.004601857 0.000000135 -0.003528913 3 1 -0.004692670 -0.000000060 0.003359224 4 1 0.000101576 -0.000000081 -0.000157564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692670 RMS 0.002364286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295551 RMS 0.002104372 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 218 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13708 R2 0.02433 0.05551 R3 0.32596 0.10289 1.57690 R4 0.00402 -0.00498 -0.00679 0.55422 A1 0.04903 -0.00641 0.09732 0.01626 0.10803 A2 -0.07009 0.01605 -0.31503 -0.00674 -0.04038 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12149 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01831 0.02529 0.09991 0.55482 1.58666 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.42274765D-05 EMin= 1.83121869D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02191846 RMS(Int)= 0.00029260 Iteration 2 RMS(Cart)= 0.00028105 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002273 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.27966 -0.00108 0.00000 0.00000 0.00000 17.27966 R2 16.19105 0.00075 0.00000 0.04231 0.04235 16.23340 R3 1.83204 -0.00530 0.00000 -0.01103 -0.01101 1.82103 R4 1.82101 0.00002 0.00000 -0.00003 -0.00003 1.82099 A1 1.82525 -0.00034 0.00000 0.00007 0.00007 1.82532 A2 2.16230 0.00105 0.00000 -0.02471 -0.02466 2.13764 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005097 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.039824 0.001800 NO RMS Displacement 0.021872 0.001200 NO Predicted change in Energy=-3.218597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.037170 0.000094 -5.133508 2 8 0 -0.301194 -0.000062 4.006679 3 1 0 0.479168 -0.000060 3.441304 4 1 0 -1.044820 0.000028 3.393821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.144000 0.000000 3 H 8.590344 0.963647 0.000000 4 H 8.586658 0.963625 1.524728 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3983700 0.6627375 0.6617209 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.4092171238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.4086422073 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007847 -0.000002 -0.001471 Rot= 1.000000 -0.000000 0.000063 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351583307 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009115 0.000000007 0.000326967 2 8 0.000032161 0.000000188 -0.000339522 3 1 -0.000022670 -0.000000097 0.000012844 4 1 -0.000000375 -0.000000098 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339522 RMS 0.000136620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255450 RMS 0.000110096 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 218 out of 251 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= -3.23D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5069D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13706 R2 0.02433 0.05554 R3 0.32586 0.10287 1.57628 R4 0.00401 -0.00498 -0.00681 0.55422 A1 0.04902 -0.00641 0.09729 0.01625 0.10803 A2 -0.07007 0.01606 -0.31493 -0.00674 -0.04037 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12148 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01841 0.02529 0.09995 0.55482 1.59408 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84119575D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.27966 -0.00026 0.00000 0.00000 0.00000 17.27966 R2 16.23340 -0.00007 0.00011 -0.00004 0.00007 16.23347 R3 1.82103 -0.00007 -0.00003 -0.00000 -0.00003 1.82100 R4 1.82099 0.00000 -0.00000 0.00000 0.00000 1.82099 A1 1.82532 0.00000 0.00000 0.00002 0.00002 1.82533 A2 2.13764 -0.00010 -0.00006 0.00003 -0.00004 2.13760 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.021888D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.144 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5903 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5829 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.4775 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262039 RMS(Int)= 0.01085328 Iteration 2 RMS(Cart)= 0.00012802 RMS(Int)= 0.01085246 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085246 Iteration 1 RMS(Cart)= 0.00510530 RMS(Int)= 0.00245362 Iteration 2 RMS(Cart)= 0.00115421 RMS(Int)= 0.00265986 Iteration 3 RMS(Cart)= 0.00026120 RMS(Int)= 0.00275785 Iteration 4 RMS(Cart)= 0.00005912 RMS(Int)= 0.00278224 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00278787 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278915 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00278944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.032430 0.000095 -5.156538 2 8 0 -0.294802 -0.000059 4.015710 3 1 0 0.476279 -0.000061 3.428083 4 1 0 -1.053063 0.000026 3.421041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.176000 0.000000 3 H 8.599680 0.969470 0.000000 4 H 8.638087 0.963635 1.529359 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.9654027 0.6581172 0.6571090 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3633007483 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3627258541 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008315 0.000002 -0.012079 Rot= 1.000000 0.000000 -0.000064 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351531278 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010672 0.000000006 0.000323624 2 8 0.004602375 0.000000133 -0.003526636 3 1 -0.004693055 -0.000000058 0.003360864 4 1 0.000101352 -0.000000080 -0.000157851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693055 RMS 0.002364304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295897 RMS 0.002104503 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 219 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13706 R2 0.02433 0.05554 R3 0.32586 0.10287 1.57628 R4 0.00401 -0.00498 -0.00681 0.55422 A1 0.04902 -0.00641 0.09729 0.01625 0.10803 A2 -0.07007 0.01606 -0.31493 -0.00674 -0.04037 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12148 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01832 0.02529 0.09991 0.55482 1.58599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.42689894D-05 EMin= 1.83211858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02192287 RMS(Int)= 0.00029276 Iteration 2 RMS(Cart)= 0.00028123 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002275 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.34013 -0.00108 0.00000 0.00000 0.00000 17.34013 R2 16.25104 0.00075 0.00000 0.04232 0.04235 16.29339 R3 1.83203 -0.00530 0.00000 -0.01104 -0.01101 1.82102 R4 1.82101 0.00002 0.00000 -0.00003 -0.00003 1.82098 A1 1.82534 -0.00034 0.00000 0.00007 0.00007 1.82541 A2 2.16280 0.00105 0.00000 -0.02472 -0.02466 2.13813 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005097 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.039833 0.001800 NO RMS Displacement 0.021876 0.001200 NO Predicted change in Energy=-3.220687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.036433 0.000095 -5.157515 2 8 0 -0.301359 -0.000062 4.014660 3 1 0 0.478909 -0.000060 3.449162 4 1 0 -1.045134 0.000028 3.401990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.176000 0.000000 3 H 8.622092 0.963642 0.000000 4 H 8.618736 0.963621 1.524773 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3723464 0.6580930 0.6570906 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3906130841 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3900381912 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007843 -0.000002 -0.001469 Rot= 1.000000 -0.000000 0.000063 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351563639 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009029 0.000000007 0.000323341 2 8 0.000031358 0.000000186 -0.000335669 3 1 -0.000021930 -0.000000096 0.000012597 4 1 -0.000000400 -0.000000097 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335669 RMS 0.000135070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252646 RMS 0.000108871 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 219 out of 251 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= -3.24D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5070D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02432 0.05556 R3 0.32579 0.10285 1.57580 R4 0.00401 -0.00498 -0.00683 0.55422 A1 0.04902 -0.00641 0.09726 0.01625 0.10803 A2 -0.07006 0.01607 -0.31485 -0.00674 -0.04037 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12147 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01842 0.02529 0.09995 0.55482 1.59355 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84194662D-02 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.34013 -0.00025 0.00000 0.00000 0.00000 17.34013 R2 16.29339 -0.00007 0.00011 -0.00003 0.00008 16.29347 R3 1.82102 -0.00007 -0.00003 -0.00000 -0.00003 1.82099 R4 1.82098 0.00000 -0.00000 0.00000 0.00000 1.82098 A1 1.82541 0.00000 0.00000 0.00002 0.00002 1.82542 A2 2.13813 -0.00010 -0.00006 0.00002 -0.00004 2.13809 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.953014D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.176 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.6221 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5881 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.506 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262198 RMS(Int)= 0.01085367 Iteration 2 RMS(Cart)= 0.00012807 RMS(Int)= 0.01085285 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085285 Iteration 1 RMS(Cart)= 0.00510603 RMS(Int)= 0.00245389 Iteration 2 RMS(Cart)= 0.00115445 RMS(Int)= 0.00266016 Iteration 3 RMS(Cart)= 0.00026128 RMS(Int)= 0.00275817 Iteration 4 RMS(Cart)= 0.00005915 RMS(Int)= 0.00278257 Iteration 5 RMS(Cart)= 0.00001339 RMS(Int)= 0.00278820 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278948 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00278977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.031706 0.000095 -5.180546 2 8 0 -0.294962 -0.000060 4.023690 3 1 0 0.476022 -0.000062 3.435939 4 1 0 -1.053370 0.000026 3.429215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.208000 0.000000 3 H 8.631431 0.969467 0.000000 4 H 8.670166 0.963630 1.529406 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.9415593 0.6535211 0.6525269 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3448182189 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3442433478 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008310 0.000002 -0.012081 Rot= 1.000000 0.000000 -0.000064 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351511805 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010586 0.000000006 0.000320082 2 8 0.004602879 0.000000131 -0.003524415 3 1 -0.004693425 -0.000000057 0.003362468 4 1 0.000101132 -0.000000079 -0.000158134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693425 RMS 0.002364322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296232 RMS 0.002104629 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 220 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02432 0.05556 R3 0.32579 0.10285 1.57580 R4 0.00401 -0.00498 -0.00683 0.55422 A1 0.04902 -0.00641 0.09726 0.01625 0.10803 A2 -0.07006 0.01607 -0.31485 -0.00674 -0.04037 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12147 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01833 0.02529 0.09991 0.55482 1.58546 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43095482D-05 EMin= 1.83285888D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02192847 RMS(Int)= 0.00029295 Iteration 2 RMS(Cart)= 0.00028144 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002277 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.40060 -0.00108 0.00000 0.00000 0.00000 17.40060 R2 16.31104 0.00075 0.00000 0.04232 0.04236 16.35340 R3 1.83203 -0.00530 0.00000 -0.01104 -0.01102 1.82101 R4 1.82100 0.00002 0.00000 -0.00003 -0.00003 1.82097 A1 1.82543 -0.00034 0.00000 0.00007 0.00007 1.82550 A2 2.16329 0.00105 0.00000 -0.02472 -0.02467 2.13862 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.039845 0.001800 NO RMS Displacement 0.021882 0.001200 NO Predicted change in Energy=-3.222730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.035696 0.000095 -5.181522 2 8 0 -0.301525 -0.000062 4.022640 3 1 0 0.478651 -0.000060 3.457024 4 1 0 -1.045447 0.000027 3.410156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.208000 0.000000 3 H 8.653845 0.963637 0.000000 4 H 8.650810 0.963616 1.524818 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3466913 0.6534972 0.6525086 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3721397257 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3715648558 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007840 -0.000002 -0.001466 Rot= 1.000000 -0.000000 0.000064 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351544187 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008948 0.000000007 0.000319804 2 8 0.000030577 0.000000184 -0.000331910 3 1 -0.000021208 -0.000000095 0.000012357 4 1 -0.000000421 -0.000000096 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331910 RMS 0.000133559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249911 RMS 0.000107678 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 220 out of 251 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= -3.24D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5071D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02432 0.05557 R3 0.32574 0.10282 1.57545 R4 0.00401 -0.00498 -0.00684 0.55422 A1 0.04901 -0.00641 0.09724 0.01625 0.10803 A2 -0.07005 0.01608 -0.31480 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12146 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59316 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84253643D-02 Quartic linear search produced a step of 0.00259. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.40060 -0.00025 0.00000 0.00000 0.00000 17.40060 R2 16.35340 -0.00007 0.00011 -0.00003 0.00008 16.35347 R3 1.82101 -0.00007 -0.00003 -0.00000 -0.00003 1.82098 R4 1.82097 0.00000 -0.00000 0.00000 0.00000 1.82097 A1 1.82550 0.00000 0.00000 0.00002 0.00002 1.82551 A2 2.13862 -0.00010 -0.00006 0.00002 -0.00004 2.13858 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.893377D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.208 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6538 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5932 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.5341 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262356 RMS(Int)= 0.01085405 Iteration 2 RMS(Cart)= 0.00012812 RMS(Int)= 0.01085322 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.01085322 Iteration 1 RMS(Cart)= 0.00510675 RMS(Int)= 0.00245415 Iteration 2 RMS(Cart)= 0.00115470 RMS(Int)= 0.00266045 Iteration 3 RMS(Cart)= 0.00026135 RMS(Int)= 0.00275848 Iteration 4 RMS(Cart)= 0.00005917 RMS(Int)= 0.00278289 Iteration 5 RMS(Cart)= 0.00001340 RMS(Int)= 0.00278852 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00278980 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.030983 0.000095 -5.204555 2 8 0 -0.295123 -0.000060 4.031669 3 1 0 0.475765 -0.000062 3.443798 4 1 0 -1.053675 0.000026 3.437385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.240000 0.000000 3 H 8.663186 0.969464 0.000000 4 H 8.702242 0.963626 1.529453 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.9180536 0.6489729 0.6479925 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3264652840 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3258904353 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008305 0.000002 -0.012083 Rot= 1.000000 0.000000 -0.000065 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351492544 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010505 0.000000005 0.000316628 2 8 0.004603366 0.000000129 -0.003522242 3 1 -0.004693776 -0.000000056 0.003364023 4 1 0.000100915 -0.000000078 -0.000158409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693776 RMS 0.002364336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296547 RMS 0.002104749 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 221 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02432 0.05557 R3 0.32574 0.10282 1.57545 R4 0.00401 -0.00498 -0.00684 0.55422 A1 0.04901 -0.00641 0.09724 0.01625 0.10803 A2 -0.07005 0.01608 -0.31480 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12146 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01833 0.02529 0.09991 0.55482 1.58507 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43486932D-05 EMin= 1.83343888D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02193513 RMS(Int)= 0.00029317 Iteration 2 RMS(Cart)= 0.00028168 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002280 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.46107 -0.00108 0.00000 0.00000 0.00000 17.46107 R2 16.37105 0.00076 0.00000 0.04232 0.04236 16.41341 R3 1.83202 -0.00530 0.00000 -0.01104 -0.01102 1.82100 R4 1.82099 0.00002 0.00000 -0.00003 -0.00003 1.82096 A1 1.82552 -0.00034 0.00000 0.00007 0.00007 1.82558 A2 2.16378 0.00106 0.00000 -0.02473 -0.02467 2.13911 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.039858 0.001800 NO RMS Displacement 0.021888 0.001200 NO Predicted change in Energy=-3.224703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034960 0.000095 -5.205529 2 8 0 -0.301693 -0.000062 4.030620 3 1 0 0.478394 -0.000061 3.464890 4 1 0 -1.045757 0.000027 3.418316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.240000 0.000000 3 H 8.685603 0.963632 0.000000 4 H 8.682880 0.963612 1.524863 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.3213980 0.6489493 0.6479744 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3537956352 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3532207877 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007838 -0.000002 -0.001464 Rot= 1.000000 -0.000000 0.000065 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351524946 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008873 0.000000007 0.000316357 2 8 0.000029824 0.000000183 -0.000328249 3 1 -0.000020511 -0.000000094 0.000012127 4 1 -0.000000440 -0.000000095 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328249 RMS 0.000132088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247248 RMS 0.000106516 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 221 out of 251 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= -3.24D-05 DEPred=-3.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 3.3498D-01 1.5074D-01 Trust test= 1.00D+00 RLast= 5.02D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02431 0.05559 R3 0.32572 0.10280 1.57522 R4 0.00400 -0.00497 -0.00686 0.55422 A1 0.04901 -0.00642 0.09723 0.01625 0.10803 A2 -0.07005 0.01609 -0.31478 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12146 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84296703D-02 Quartic linear search produced a step of 0.00260. Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.46107 -0.00025 0.00000 0.00000 0.00000 17.46107 R2 16.41341 -0.00007 0.00011 -0.00003 0.00008 16.41349 R3 1.82100 -0.00007 -0.00003 -0.00000 -0.00003 1.82097 R4 1.82096 0.00000 -0.00000 0.00000 0.00000 1.82096 A1 1.82558 0.00000 0.00000 0.00002 0.00002 1.82560 A2 2.13911 -0.00010 -0.00006 0.00002 -0.00004 2.13906 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.842733D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.24 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6856 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5982 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.5618 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262513 RMS(Int)= 0.01085441 Iteration 2 RMS(Cart)= 0.00012817 RMS(Int)= 0.01085358 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085358 Iteration 1 RMS(Cart)= 0.00510745 RMS(Int)= 0.00245439 Iteration 2 RMS(Cart)= 0.00115494 RMS(Int)= 0.00266073 Iteration 3 RMS(Cart)= 0.00026142 RMS(Int)= 0.00275878 Iteration 4 RMS(Cart)= 0.00005919 RMS(Int)= 0.00278320 Iteration 5 RMS(Cart)= 0.00001340 RMS(Int)= 0.00278883 Iteration 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.00279011 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.030261 0.000096 -5.228563 2 8 0 -0.295286 -0.000060 4.039649 3 1 0 0.475509 -0.000062 3.451662 4 1 0 -1.053977 0.000026 3.445549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.272000 0.000000 3 H 8.694947 0.969461 0.000000 4 H 8.734313 0.963621 1.529498 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.8948679 0.6444721 0.6435052 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3082406042 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3076657773 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008300 0.000002 -0.012085 Rot= 1.000000 0.000000 -0.000066 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351473490 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010429 0.000000005 0.000313265 2 8 0.004603838 0.000000127 -0.003520109 3 1 -0.004694109 -0.000000055 0.003365518 4 1 0.000100699 -0.000000077 -0.000158673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694109 RMS 0.002364343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296842 RMS 0.002104861 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 222 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02431 0.05559 R3 0.32572 0.10280 1.57522 R4 0.00400 -0.00497 -0.00686 0.55422 A1 0.04901 -0.00642 0.09723 0.01625 0.10803 A2 -0.07005 0.01609 -0.31478 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12146 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09991 0.55482 1.58480 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43859189D-05 EMin= 1.83386044D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02194272 RMS(Int)= 0.00029342 Iteration 2 RMS(Cart)= 0.00028195 RMS(Int)= 0.00002283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002283 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.52154 -0.00107 0.00000 0.00000 0.00000 17.52154 R2 16.43107 0.00076 0.00000 0.04233 0.04237 16.47344 R3 1.83202 -0.00530 0.00000 -0.01104 -0.01102 1.82099 R4 1.82098 0.00002 0.00000 -0.00003 -0.00003 1.82095 A1 1.82561 -0.00034 0.00000 0.00006 0.00006 1.82567 A2 2.16426 0.00106 0.00000 -0.02473 -0.02468 2.13958 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.039873 0.001800 NO RMS Displacement 0.021896 0.001200 NO Predicted change in Energy=-3.226579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034225 0.000096 -5.229535 2 8 0 -0.301864 -0.000062 4.038601 3 1 0 0.478139 -0.000061 3.472761 4 1 0 -1.046065 0.000027 3.426470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.272000 0.000000 3 H 8.717367 0.963628 0.000000 4 H 8.714944 0.963608 1.524907 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2964548 0.6444488 0.6434873 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3355793833 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3350045576 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007836 -0.000002 -0.001462 Rot= 1.000000 -0.000000 0.000065 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351505910 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008802 0.000000007 0.000313001 2 8 0.000029112 0.000000181 -0.000324693 3 1 -0.000019854 -0.000000093 0.000011914 4 1 -0.000000456 -0.000000094 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324693 RMS 0.000130657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244658 RMS 0.000105387 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 222 out of 251 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= -3.24D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5077D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02431 0.05560 R3 0.32572 0.10277 1.57512 R4 0.00400 -0.00497 -0.00688 0.55422 A1 0.04901 -0.00642 0.09722 0.01625 0.10803 A2 -0.07006 0.01610 -0.31479 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12147 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59277 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84323894D-02 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.52154 -0.00024 0.00000 0.00000 0.00000 17.52154 R2 16.47344 -0.00007 0.00011 -0.00003 0.00008 16.47352 R3 1.82099 -0.00006 -0.00003 -0.00000 -0.00003 1.82096 R4 1.82095 0.00000 -0.00000 0.00000 0.00000 1.82095 A1 1.82567 0.00000 0.00000 0.00002 0.00002 1.82569 A2 2.13958 -0.00010 -0.00006 0.00002 -0.00005 2.13953 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.804548D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.272 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7174 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6032 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.5888 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262670 RMS(Int)= 0.01085475 Iteration 2 RMS(Cart)= 0.00012822 RMS(Int)= 0.01085392 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085392 Iteration 1 RMS(Cart)= 0.00510814 RMS(Int)= 0.00245463 Iteration 2 RMS(Cart)= 0.00115517 RMS(Int)= 0.00266099 Iteration 3 RMS(Cart)= 0.00026149 RMS(Int)= 0.00275906 Iteration 4 RMS(Cart)= 0.00005921 RMS(Int)= 0.00278349 Iteration 5 RMS(Cart)= 0.00001341 RMS(Int)= 0.00278912 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279041 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029541 0.000096 -5.252571 2 8 0 -0.295452 -0.000060 4.047628 3 1 0 0.475255 -0.000062 3.459531 4 1 0 -1.054278 0.000026 3.453708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.304000 0.000000 3 H 8.726714 0.969457 0.000000 4 H 8.766378 0.963617 1.529544 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.8719802 0.6400180 0.6390643 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2901428784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2895680728 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008295 0.000002 -0.012087 Rot= 1.000000 0.000000 -0.000066 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351454637 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010356 0.000000005 0.000309988 2 8 0.004604292 0.000000125 -0.003518004 3 1 -0.004694423 -0.000000054 0.003366941 4 1 0.000100487 -0.000000077 -0.000158925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694423 RMS 0.002364341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297112 RMS 0.002104962 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 223 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02431 0.05560 R3 0.32572 0.10277 1.57512 R4 0.00400 -0.00497 -0.00688 0.55422 A1 0.04901 -0.00642 0.09722 0.01625 0.10803 A2 -0.07006 0.01610 -0.31479 -0.00673 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12147 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09990 0.55482 1.58467 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44210334D-05 EMin= 1.83412409D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02195117 RMS(Int)= 0.00029369 Iteration 2 RMS(Cart)= 0.00028223 RMS(Int)= 0.00002287 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002287 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.58201 -0.00107 0.00000 0.00000 0.00000 17.58201 R2 16.49110 0.00076 0.00000 0.04234 0.04238 16.53348 R3 1.83201 -0.00530 0.00000 -0.01105 -0.01102 1.82098 R4 1.82097 0.00002 0.00000 -0.00003 -0.00003 1.82095 A1 1.82569 -0.00034 0.00000 0.00006 0.00006 1.82576 A2 2.16473 0.00106 0.00000 -0.02474 -0.02469 2.14004 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.039889 0.001800 NO RMS Displacement 0.021904 0.001200 NO Predicted change in Energy=-3.228350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.033492 0.000096 -5.253542 2 8 0 -0.302038 -0.000062 4.046582 3 1 0 0.477885 -0.000061 3.480639 4 1 0 -1.046371 0.000027 3.434618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.304000 0.000000 3 H 8.749139 0.963623 0.000000 4 H 8.747002 0.963603 1.524950 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2718593 0.6399949 0.6390466 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.3174896664 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.3169148620 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007834 -0.000002 -0.001459 Rot= 1.000000 -0.000000 0.000066 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351487075 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008736 0.000000006 0.000309732 2 8 0.000028437 0.000000179 -0.000321237 3 1 -0.000019231 -0.000000092 0.000011714 4 1 -0.000000471 -0.000000093 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321237 RMS 0.000129267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242137 RMS 0.000104289 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 223 out of 251 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= -3.24D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5080D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02430 0.05560 R3 0.32574 0.10275 1.57514 R4 0.00400 -0.00497 -0.00689 0.55422 A1 0.04901 -0.00642 0.09723 0.01625 0.10803 A2 -0.07007 0.01611 -0.31482 -0.00672 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12148 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59276 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84335750D-02 Quartic linear search produced a step of 0.00262. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.58201 -0.00024 0.00000 0.00000 0.00000 17.58201 R2 16.53348 -0.00007 0.00011 -0.00002 0.00009 16.53356 R3 1.82098 -0.00006 -0.00003 -0.00000 -0.00003 1.82095 R4 1.82095 0.00000 -0.00000 0.00000 0.00000 1.82095 A1 1.82576 0.00000 0.00000 0.00002 0.00002 1.82577 A2 2.14004 -0.00009 -0.00006 0.00002 -0.00005 2.13999 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.775620D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.304 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7491 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6081 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.6153 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262827 RMS(Int)= 0.01085507 Iteration 2 RMS(Cart)= 0.00012826 RMS(Int)= 0.01085424 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085424 Iteration 1 RMS(Cart)= 0.00510880 RMS(Int)= 0.00245485 Iteration 2 RMS(Cart)= 0.00115539 RMS(Int)= 0.00266124 Iteration 3 RMS(Cart)= 0.00026156 RMS(Int)= 0.00275933 Iteration 4 RMS(Cart)= 0.00005923 RMS(Int)= 0.00278376 Iteration 5 RMS(Cart)= 0.00001341 RMS(Int)= 0.00278940 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279068 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.028821 0.000096 -5.276578 2 8 0 -0.295621 -0.000060 4.055608 3 1 0 0.475002 -0.000062 3.467407 4 1 0 -1.054576 0.000026 3.461860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.336000 0.000000 3 H 8.758488 0.969454 0.000000 4 H 8.798436 0.963613 1.529588 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.8493618 0.6356098 0.6346691 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2721708127 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2715960279 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008290 0.000002 -0.012089 Rot= 1.000000 0.000000 -0.000067 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351435980 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010286 0.000000005 0.000306795 2 8 0.004604729 0.000000123 -0.003515913 3 1 -0.004694721 -0.000000053 0.003368285 4 1 0.000100278 -0.000000076 -0.000159167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694721 RMS 0.002364328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297354 RMS 0.002105051 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 224 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13705 R2 0.02430 0.05560 R3 0.32574 0.10275 1.57514 R4 0.00400 -0.00497 -0.00689 0.55422 A1 0.04901 -0.00642 0.09723 0.01625 0.10803 A2 -0.07007 0.01611 -0.31482 -0.00672 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12148 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09990 0.55482 1.58465 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44539712D-05 EMin= 1.83423520D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02196044 RMS(Int)= 0.00029399 Iteration 2 RMS(Cart)= 0.00028253 RMS(Int)= 0.00002290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002290 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.64248 -0.00107 0.00000 0.00000 0.00000 17.64248 R2 16.55114 0.00076 0.00000 0.04235 0.04239 16.59353 R3 1.83200 -0.00530 0.00000 -0.01105 -0.01103 1.82098 R4 1.82096 0.00002 0.00000 -0.00003 -0.00003 1.82094 A1 1.82578 -0.00034 0.00000 0.00006 0.00006 1.82584 A2 2.16519 0.00106 0.00000 -0.02475 -0.02470 2.14049 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.039907 0.001800 NO RMS Displacement 0.021913 0.001200 NO Predicted change in Energy=-3.230012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.032761 0.000096 -5.277548 2 8 0 -0.302215 -0.000062 4.054563 3 1 0 0.477633 -0.000061 3.488524 4 1 0 -1.046673 0.000027 3.442758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.336000 0.000000 3 H 8.780918 0.963619 0.000000 4 H 8.779052 0.963599 1.524993 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2476073 0.6355870 0.6346516 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2995251802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2989503966 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007833 -0.000002 -0.001457 Rot= 1.000000 -0.000000 0.000067 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351468436 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008672 0.000000006 0.000306546 2 8 0.000027798 0.000000178 -0.000317880 3 1 -0.000018639 -0.000000092 0.000011528 4 1 -0.000000486 -0.000000093 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317880 RMS 0.000127915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239680 RMS 0.000103219 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 224 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5084D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13706 R2 0.02429 0.05561 R3 0.32578 0.10272 1.57527 R4 0.00400 -0.00496 -0.00691 0.55422 A1 0.04902 -0.00642 0.09724 0.01625 0.10803 A2 -0.07008 0.01612 -0.31487 -0.00672 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12150 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59287 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84333151D-02 Quartic linear search produced a step of 0.00264. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.64248 -0.00024 0.00000 0.00000 0.00000 17.64248 R2 16.59353 -0.00007 0.00011 -0.00002 0.00009 16.59362 R3 1.82098 -0.00006 -0.00003 -0.00000 -0.00003 1.82095 R4 1.82094 0.00000 -0.00000 0.00000 0.00000 1.82094 A1 1.82584 0.00000 0.00000 0.00002 0.00002 1.82586 A2 2.14049 -0.00009 -0.00007 0.00002 -0.00005 2.14044 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.754197D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.336 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7809 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6129 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.6411 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262984 RMS(Int)= 0.01085537 Iteration 2 RMS(Cart)= 0.00012831 RMS(Int)= 0.01085454 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085454 Iteration 1 RMS(Cart)= 0.00510945 RMS(Int)= 0.00245505 Iteration 2 RMS(Cart)= 0.00115560 RMS(Int)= 0.00266147 Iteration 3 RMS(Cart)= 0.00026162 RMS(Int)= 0.00275958 Iteration 4 RMS(Cart)= 0.00005924 RMS(Int)= 0.00278401 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00278965 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279094 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.028103 0.000097 -5.300586 2 8 0 -0.295793 -0.000060 4.063589 3 1 0 0.474752 -0.000062 3.475289 4 1 0 -1.054871 0.000026 3.470005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.368000 0.000000 3 H 8.790270 0.969451 0.000000 4 H 8.830488 0.963608 1.529632 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.8269822 0.6312470 0.6303192 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2543231302 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2537483657 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008286 0.000002 -0.012091 Rot= 1.000000 0.000000 -0.000068 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351417515 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010217 0.000000005 0.000303681 2 8 0.004605149 0.000000122 -0.003513823 3 1 -0.004695006 -0.000000052 0.003369541 4 1 0.000100074 -0.000000075 -0.000159398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695006 RMS 0.002364300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297568 RMS 0.002105128 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 225 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13706 R2 0.02429 0.05561 R3 0.32578 0.10272 1.57527 R4 0.00400 -0.00496 -0.00691 0.55422 A1 0.04902 -0.00642 0.09724 0.01625 0.10803 A2 -0.07008 0.01612 -0.31487 -0.00672 -0.04037 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12150 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09990 0.55482 1.58476 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44843689D-05 EMin= 1.83420259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197033 RMS(Int)= 0.00029430 Iteration 2 RMS(Cart)= 0.00028285 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002294 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.70295 -0.00107 0.00000 0.00000 0.00000 17.70295 R2 16.61120 0.00076 0.00000 0.04236 0.04240 16.65360 R3 1.83200 -0.00530 0.00000 -0.01105 -0.01103 1.82097 R4 1.82096 0.00002 0.00000 -0.00003 -0.00003 1.82093 A1 1.82586 -0.00034 0.00000 0.00006 0.00006 1.82592 A2 2.16564 0.00106 0.00000 -0.02476 -0.02471 2.14093 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005101 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.039925 0.001800 NO RMS Displacement 0.021923 0.001200 NO Predicted change in Energy=-3.231547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.032031 0.000097 -5.301554 2 8 0 -0.302395 -0.000062 4.062544 3 1 0 0.477383 -0.000061 3.496417 4 1 0 -1.046973 0.000027 3.450891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.368000 0.000000 3 H 8.812706 0.963614 0.000000 4 H 8.811095 0.963595 1.525035 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2236533 0.6312245 0.6303019 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2816845701 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2811098067 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007832 -0.000002 -0.001455 Rot= 1.000000 -0.000000 0.000067 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351449986 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008611 0.000000006 0.000303439 2 8 0.000027207 0.000000177 -0.000314613 3 1 -0.000018098 -0.000000091 0.000011358 4 1 -0.000000498 -0.000000092 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314613 RMS 0.000126599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237286 RMS 0.000102178 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 225 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5089D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13708 R2 0.02429 0.05561 R3 0.32584 0.10270 1.57551 R4 0.00399 -0.00496 -0.00693 0.55422 A1 0.04902 -0.00642 0.09725 0.01625 0.10803 A2 -0.07010 0.01613 -0.31495 -0.00671 -0.04038 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12152 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59309 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84316428D-02 Quartic linear search produced a step of 0.00265. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.70295 -0.00024 0.00000 0.00000 0.00000 17.70295 R2 16.65360 -0.00007 0.00011 -0.00002 0.00009 16.65369 R3 1.82097 -0.00006 -0.00003 -0.00000 -0.00003 1.82094 R4 1.82093 0.00000 -0.00000 0.00000 0.00000 1.82093 A1 1.82592 0.00000 0.00000 0.00002 0.00002 1.82594 A2 2.14093 -0.00009 -0.00007 0.00001 -0.00005 2.14088 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.742557D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.368 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8127 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6177 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.6663 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263141 RMS(Int)= 0.01085564 Iteration 2 RMS(Cart)= 0.00012836 RMS(Int)= 0.01085481 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085481 Iteration 1 RMS(Cart)= 0.00511007 RMS(Int)= 0.00245524 Iteration 2 RMS(Cart)= 0.00115580 RMS(Int)= 0.00266168 Iteration 3 RMS(Cart)= 0.00026168 RMS(Int)= 0.00275981 Iteration 4 RMS(Cart)= 0.00005926 RMS(Int)= 0.00278424 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00278989 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279117 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.027386 0.000097 -5.324593 2 8 0 -0.295969 -0.000060 4.071569 3 1 0 0.474503 -0.000062 3.483179 4 1 0 -1.055164 0.000025 3.478142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.400000 0.000000 3 H 8.822060 0.969448 0.000000 4 H 8.862532 0.963604 1.529675 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.8048476 0.6269290 0.6260138 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2365986167 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2360238718 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008281 0.000002 -0.012092 Rot= 1.000000 0.000000 -0.000068 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351399236 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010149 0.000000005 0.000300638 2 8 0.004605546 0.000000121 -0.003511729 3 1 -0.004695268 -0.000000051 0.003370703 4 1 0.000099871 -0.000000074 -0.000159612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695268 RMS 0.002364255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297745 RMS 0.002105188 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 226 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13708 R2 0.02429 0.05561 R3 0.32584 0.10270 1.57551 R4 0.00399 -0.00496 -0.00693 0.55422 A1 0.04902 -0.00642 0.09725 0.01625 0.10803 A2 -0.07010 0.01613 -0.31495 -0.00671 -0.04038 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12152 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09990 0.55482 1.58497 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45120465D-05 EMin= 1.83402953D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02198076 RMS(Int)= 0.00029463 Iteration 2 RMS(Cart)= 0.00028319 RMS(Int)= 0.00002299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002299 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.76343 -0.00106 0.00000 0.00000 0.00000 17.76343 R2 16.67128 0.00076 0.00000 0.04237 0.04241 16.71369 R3 1.83199 -0.00530 0.00000 -0.01105 -0.01103 1.82096 R4 1.82095 0.00002 0.00000 -0.00003 -0.00003 1.82092 A1 1.82594 -0.00034 0.00000 0.00006 0.00006 1.82600 A2 2.16607 0.00106 0.00000 -0.02477 -0.02472 2.14136 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.039945 0.001800 NO RMS Displacement 0.021933 0.001200 NO Predicted change in Energy=-3.232946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.031302 0.000097 -5.325560 2 8 0 -0.302579 -0.000062 4.070525 3 1 0 0.477135 -0.000061 3.504317 4 1 0 -1.047269 0.000026 3.459015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.400000 0.000000 3 H 8.844503 0.963610 0.000000 4 H 8.843130 0.963591 1.525077 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.2000018 0.6269067 0.6259966 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2639666131 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2633918694 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.001453 Rot= 1.000000 -0.000000 0.000068 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351431722 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008551 0.000000006 0.000300404 2 8 0.000026655 0.000000175 -0.000311430 3 1 -0.000017597 -0.000000090 0.000011202 4 1 -0.000000507 -0.000000091 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311430 RMS 0.000125316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234948 RMS 0.000101163 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 226 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5094D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13709 R2 0.02428 0.05561 R3 0.32592 0.10267 1.57584 R4 0.00399 -0.00496 -0.00694 0.55422 A1 0.04903 -0.00642 0.09727 0.01625 0.10803 A2 -0.07012 0.01614 -0.31504 -0.00671 -0.04038 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12155 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01843 0.02529 0.09995 0.55482 1.59341 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84286542D-02 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.76343 -0.00023 0.00000 0.00000 0.00000 17.76343 R2 16.71369 -0.00007 0.00011 -0.00002 0.00010 16.71378 R3 1.82096 -0.00006 -0.00003 -0.00000 -0.00003 1.82093 R4 1.82092 0.00000 -0.00000 0.00000 0.00000 1.82092 A1 1.82600 0.00000 0.00000 0.00002 0.00002 1.82602 A2 2.14136 -0.00009 -0.00007 0.00001 -0.00005 2.14130 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.736662D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.4 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8445 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6224 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.6906 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263299 RMS(Int)= 0.01085589 Iteration 2 RMS(Cart)= 0.00012840 RMS(Int)= 0.01085506 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085506 Iteration 1 RMS(Cart)= 0.00511067 RMS(Int)= 0.00245541 Iteration 2 RMS(Cart)= 0.00115599 RMS(Int)= 0.00266187 Iteration 3 RMS(Cart)= 0.00026173 RMS(Int)= 0.00276001 Iteration 4 RMS(Cart)= 0.00005927 RMS(Int)= 0.00278445 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00279010 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279138 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.026672 0.000097 -5.348600 2 8 0 -0.296148 -0.000060 4.079549 3 1 0 0.474257 -0.000062 3.491077 4 1 0 -1.055453 0.000025 3.486270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.432000 0.000000 3 H 8.853859 0.969445 0.000000 4 H 8.894567 0.963600 1.529718 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.7829172 0.6226552 0.6217523 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2189960178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2184212922 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008277 0.000002 -0.012094 Rot= 1.000000 0.000000 -0.000069 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351381141 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010081 0.000000005 0.000297660 2 8 0.004605922 0.000000120 -0.003509615 3 1 -0.004695513 -0.000000051 0.003371767 4 1 0.000099672 -0.000000074 -0.000159812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695513 RMS 0.002364190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297885 RMS 0.002105232 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 227 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13709 R2 0.02428 0.05561 R3 0.32592 0.10267 1.57584 R4 0.00399 -0.00496 -0.00694 0.55422 A1 0.04903 -0.00642 0.09727 0.01625 0.10803 A2 -0.07012 0.01614 -0.31504 -0.00671 -0.04038 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12155 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01834 0.02529 0.09990 0.55482 1.58529 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45369410D-05 EMin= 1.83372562D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02199165 RMS(Int)= 0.00029497 Iteration 2 RMS(Cart)= 0.00028353 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002303 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.82390 -0.00106 0.00000 0.00000 0.00000 17.82390 R2 16.73137 0.00076 0.00000 0.04239 0.04242 16.77379 R3 1.83198 -0.00530 0.00000 -0.01106 -0.01103 1.82095 R4 1.82094 0.00002 0.00000 -0.00003 -0.00003 1.82092 A1 1.82603 -0.00034 0.00000 0.00006 0.00006 1.82609 A2 2.16649 0.00106 0.00000 -0.02478 -0.02473 2.14177 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.039965 0.001800 NO RMS Displacement 0.021944 0.001200 NO Predicted change in Energy=-3.234205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.030576 0.000097 -5.349566 2 8 0 -0.302767 -0.000062 4.078506 3 1 0 0.476889 -0.000061 3.512226 4 1 0 -1.047562 0.000026 3.467130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.432000 0.000000 3 H 8.876310 0.963606 0.000000 4 H 8.875156 0.963587 1.525118 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1766411 0.6226331 0.6217353 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2463700406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2457953161 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.001451 Rot= 1.000000 -0.000000 0.000069 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351413639 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008492 0.000000006 0.000297433 2 8 0.000026149 0.000000174 -0.000308329 3 1 -0.000017139 -0.000000090 0.000011064 4 1 -0.000000518 -0.000000090 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308329 RMS 0.000124065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232660 RMS 0.000100170 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 227 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5099D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13711 R2 0.02427 0.05561 R3 0.32601 0.10265 1.57627 R4 0.00399 -0.00496 -0.00696 0.55422 A1 0.04903 -0.00643 0.09730 0.01624 0.10803 A2 -0.07014 0.01615 -0.31516 -0.00671 -0.04039 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12158 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01842 0.02529 0.09995 0.55482 1.59383 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84244341D-02 Quartic linear search produced a step of 0.00268. Iteration 1 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.82390 -0.00023 0.00000 0.00000 0.00000 17.82390 R2 16.77379 -0.00006 0.00011 -0.00002 0.00010 16.77389 R3 1.82095 -0.00006 -0.00003 -0.00000 -0.00003 1.82092 R4 1.82092 0.00000 -0.00000 0.00000 0.00000 1.82092 A1 1.82609 0.00000 0.00000 0.00002 0.00002 1.82610 A2 2.14177 -0.00009 -0.00007 0.00001 -0.00005 2.14171 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.738172D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.432 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8763 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.627 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.7142 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263457 RMS(Int)= 0.01085610 Iteration 2 RMS(Cart)= 0.00012845 RMS(Int)= 0.01085527 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085527 Iteration 1 RMS(Cart)= 0.00511124 RMS(Int)= 0.00245556 Iteration 2 RMS(Cart)= 0.00115616 RMS(Int)= 0.00266204 Iteration 3 RMS(Cart)= 0.00026179 RMS(Int)= 0.00276019 Iteration 4 RMS(Cart)= 0.00005929 RMS(Int)= 0.00278464 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00279029 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279157 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.025958 0.000098 -5.372607 2 8 0 -0.296331 -0.000060 4.087530 3 1 0 0.474013 -0.000062 3.498984 4 1 0 -1.055740 0.000025 3.494390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.464000 0.000000 3 H 8.885668 0.969441 0.000000 4 H 8.926594 0.963596 1.529760 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.7611660 0.6184248 0.6175341 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2015141283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2009394215 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008272 0.000002 -0.012096 Rot= 1.000000 0.000000 -0.000069 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351363224 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010012 0.000000005 0.000294739 2 8 0.004606276 0.000000119 -0.003507466 3 1 -0.004695741 -0.000000050 0.003372727 4 1 0.000099478 -0.000000073 -0.000159999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695741 RMS 0.002364104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297984 RMS 0.002105257 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 228 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13711 R2 0.02427 0.05561 R3 0.32601 0.10265 1.57627 R4 0.00399 -0.00496 -0.00696 0.55422 A1 0.04903 -0.00643 0.09730 0.01624 0.10803 A2 -0.07014 0.01615 -0.31516 -0.00671 -0.04039 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12158 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01833 0.02529 0.09990 0.55482 1.58571 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45590860D-05 EMin= 1.83329936D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02200294 RMS(Int)= 0.00029532 Iteration 2 RMS(Cart)= 0.00028389 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002308 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.88437 -0.00106 0.00000 0.00000 0.00000 17.88437 R2 16.79148 0.00076 0.00000 0.04240 0.04244 16.83392 R3 1.83198 -0.00530 0.00000 -0.01106 -0.01104 1.82094 R4 1.82093 0.00002 0.00000 -0.00003 -0.00003 1.82091 A1 1.82611 -0.00034 0.00000 0.00006 0.00006 1.82617 A2 2.16690 0.00106 0.00000 -0.02479 -0.02474 2.14217 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.039987 0.001800 NO RMS Displacement 0.021955 0.001200 NO Predicted change in Energy=-3.235327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029851 0.000098 -5.373571 2 8 0 -0.302959 -0.000063 4.086487 3 1 0 0.476646 -0.000061 3.520144 4 1 0 -1.047852 0.000026 3.475237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.464000 0.000000 3 H 8.908126 0.963602 0.000000 4 H 8.907173 0.963583 1.525159 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1535519 0.6184031 0.6175173 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2288936528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2283189470 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.001449 Rot= 1.000000 -0.000000 0.000069 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351395734 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008432 0.000000006 0.000294519 2 8 0.000025679 0.000000173 -0.000305297 3 1 -0.000016719 -0.000000089 0.000010936 4 1 -0.000000527 -0.000000090 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305297 RMS 0.000122841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230414 RMS 0.000099196 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 228 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.3498D-01 1.5104D-01 Trust test= 1.00D+00 RLast= 5.03D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13713 R2 0.02426 0.05560 R3 0.32612 0.10263 1.57678 R4 0.00399 -0.00496 -0.00697 0.55422 A1 0.04904 -0.00643 0.09733 0.01624 0.10803 A2 -0.07017 0.01615 -0.31529 -0.00670 -0.04040 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12161 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01842 0.02529 0.09995 0.55482 1.59434 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84191261D-02 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.88437 -0.00023 0.00000 0.00000 0.00000 17.88437 R2 16.83392 -0.00006 0.00011 -0.00001 0.00010 16.83402 R3 1.82094 -0.00006 -0.00003 -0.00000 -0.00003 1.82091 R4 1.82091 0.00000 -0.00000 0.00000 0.00000 1.82091 A1 1.82617 0.00000 0.00000 0.00002 0.00002 1.82618 A2 2.14217 -0.00009 -0.00007 0.00001 -0.00006 2.14211 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.741206D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.464 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9081 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6316 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.737 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263616 RMS(Int)= 0.01085629 Iteration 2 RMS(Cart)= 0.00012850 RMS(Int)= 0.01085546 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085546 Iteration 1 RMS(Cart)= 0.00511179 RMS(Int)= 0.00245569 Iteration 2 RMS(Cart)= 0.00115633 RMS(Int)= 0.00266218 Iteration 3 RMS(Cart)= 0.00026183 RMS(Int)= 0.00276035 Iteration 4 RMS(Cart)= 0.00005930 RMS(Int)= 0.00278480 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00279045 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279173 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.025247 0.000098 -5.396613 2 8 0 -0.296518 -0.000060 4.095511 3 1 0 0.473772 -0.000063 3.506899 4 1 0 -1.056023 0.000025 3.502500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.496000 0.000000 3 H 8.917486 0.969438 0.000000 4 H 8.958612 0.963592 1.529802 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.7395730 0.6142375 0.6133588 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1841517141 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1835770256 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008268 0.000002 -0.012097 Rot= 1.000000 0.000000 -0.000070 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351345484 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009943 0.000000005 0.000291869 2 8 0.004606615 0.000000118 -0.003505276 3 1 -0.004695959 -0.000000050 0.003373584 4 1 0.000099287 -0.000000073 -0.000160178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695959 RMS 0.002363997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298049 RMS 0.002105266 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 229 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13713 R2 0.02426 0.05560 R3 0.32612 0.10263 1.57678 R4 0.00399 -0.00496 -0.00697 0.55422 A1 0.04904 -0.00643 0.09733 0.01624 0.10803 A2 -0.07017 0.01615 -0.31529 -0.00670 -0.04040 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12161 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01833 0.02529 0.09990 0.55482 1.58621 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45784771D-05 EMin= 1.83276506D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02201450 RMS(Int)= 0.00029568 Iteration 2 RMS(Cart)= 0.00028425 RMS(Int)= 0.00002312 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002312 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.94484 -0.00106 0.00000 0.00000 0.00000 17.94484 R2 16.85161 0.00076 0.00000 0.04242 0.04245 16.89406 R3 1.83197 -0.00530 0.00000 -0.01106 -0.01104 1.82094 R4 1.82093 0.00002 0.00000 -0.00002 -0.00002 1.82090 A1 1.82619 -0.00034 0.00000 0.00006 0.00006 1.82624 A2 2.16730 0.00106 0.00000 -0.02480 -0.02475 2.14255 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040008 0.001800 NO RMS Displacement 0.021966 0.001200 NO Predicted change in Energy=-3.236311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029128 0.000098 -5.397577 2 8 0 -0.303155 -0.000063 4.094469 3 1 0 0.476405 -0.000061 3.528071 4 1 0 -1.048138 0.000026 3.483334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.496000 0.000000 3 H 8.939952 0.963598 0.000000 4 H 8.939181 0.963579 1.525199 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1307126 0.6142159 0.6133421 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.2115361765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.2109614890 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.001448 Rot= 1.000000 -0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351378004 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008372 0.000000006 0.000291655 2 8 0.000025256 0.000000172 -0.000302333 3 1 -0.000016351 -0.000000089 0.000010826 4 1 -0.000000533 -0.000000089 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302333 RMS 0.000121642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228206 RMS 0.000098241 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 229 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5110D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13716 R2 0.02425 0.05559 R3 0.32624 0.10260 1.57737 R4 0.00398 -0.00495 -0.00699 0.55422 A1 0.04905 -0.00643 0.09737 0.01624 0.10803 A2 -0.07020 0.01616 -0.31544 -0.00670 -0.04041 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12165 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01841 0.02529 0.09995 0.55482 1.59493 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84128465D-02 Quartic linear search produced a step of 0.00271. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.94484 -0.00023 0.00000 0.00000 0.00000 17.94484 R2 16.89406 -0.00006 0.00011 -0.00001 0.00010 16.89416 R3 1.82094 -0.00006 -0.00003 -0.00000 -0.00003 1.82091 R4 1.82090 0.00000 -0.00000 0.00000 0.00000 1.82090 A1 1.82624 0.00000 0.00000 0.00002 0.00002 1.82626 A2 2.14255 -0.00009 -0.00007 0.00001 -0.00006 2.14249 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.748618D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.496 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.94 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6361 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.759 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263775 RMS(Int)= 0.01085645 Iteration 2 RMS(Cart)= 0.00012854 RMS(Int)= 0.01085562 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085562 Iteration 1 RMS(Cart)= 0.00511231 RMS(Int)= 0.00245580 Iteration 2 RMS(Cart)= 0.00115648 RMS(Int)= 0.00266231 Iteration 3 RMS(Cart)= 0.00026188 RMS(Int)= 0.00276048 Iteration 4 RMS(Cart)= 0.00005931 RMS(Int)= 0.00278494 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00279059 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279187 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.024537 0.000098 -5.420620 2 8 0 -0.296709 -0.000061 4.103492 3 1 0 0.473533 -0.000063 3.514823 4 1 0 -1.056303 0.000025 3.510602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.528000 0.000000 3 H 8.949314 0.969435 0.000000 4 H 8.990621 0.963588 1.529843 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.7181238 0.6100925 0.6092256 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1669075882 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1663329175 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008264 0.000002 -0.012098 Rot= 1.000000 0.000000 -0.000070 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351327917 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009871 0.000000005 0.000289043 2 8 0.004606940 0.000000118 -0.003503034 3 1 -0.004696167 -0.000000050 0.003374338 4 1 0.000099097 -0.000000072 -0.000160347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696167 RMS 0.002363868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298078 RMS 0.002105257 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 230 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13716 R2 0.02425 0.05559 R3 0.32624 0.10260 1.57737 R4 0.00398 -0.00495 -0.00699 0.55422 A1 0.04905 -0.00643 0.09737 0.01624 0.10803 A2 -0.07020 0.01616 -0.31544 -0.00670 -0.04041 A3 -0.00327 -0.00151 -0.00350 0.00083 0.00055 A2 A3 A2 0.12165 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01832 0.02529 0.09990 0.55482 1.58680 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45949984D-05 EMin= 1.83213435D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02202620 RMS(Int)= 0.00029604 Iteration 2 RMS(Cart)= 0.00028462 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002317 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.00531 -0.00106 0.00000 0.00000 0.00000 18.00531 R2 16.91175 0.00077 0.00000 0.04243 0.04247 16.95422 R3 1.83197 -0.00530 0.00000 -0.01106 -0.01104 1.82093 R4 1.82092 0.00002 0.00000 -0.00002 -0.00002 1.82089 A1 1.82627 -0.00034 0.00000 0.00006 0.00006 1.82632 A2 2.16768 0.00107 0.00000 -0.02482 -0.02476 2.14292 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040030 0.001800 NO RMS Displacement 0.021978 0.001200 NO Predicted change in Energy=-3.237151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.028407 0.000098 -5.421582 2 8 0 -0.303355 -0.000063 4.102450 3 1 0 0.476167 -0.000061 3.536006 4 1 0 -1.048421 0.000026 3.491423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.528000 0.000000 3 H 8.971788 0.963594 0.000000 4 H 8.971180 0.963575 1.525239 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.1081038 0.6100712 0.6092091 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1942964024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1937217328 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007832 -0.000002 -0.001446 Rot= 1.000000 -0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351360446 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008311 0.000000006 0.000288834 2 8 0.000024886 0.000000171 -0.000299429 3 1 -0.000016037 -0.000000088 0.000010737 4 1 -0.000000538 -0.000000089 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299429 RMS 0.000120466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226033 RMS 0.000097301 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 230 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5116D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13718 R2 0.02425 0.05558 R3 0.32637 0.10258 1.57802 R4 0.00398 -0.00495 -0.00700 0.55422 A1 0.04905 -0.00643 0.09741 0.01624 0.10804 A2 -0.07023 0.01617 -0.31559 -0.00670 -0.04042 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12169 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01841 0.02529 0.09995 0.55482 1.59559 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84056750D-02 Quartic linear search produced a step of 0.00272. Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.00531 -0.00023 0.00000 0.00000 0.00000 18.00531 R2 16.95422 -0.00006 0.00012 -0.00001 0.00010 16.95433 R3 1.82093 -0.00006 -0.00003 -0.00000 -0.00003 1.82090 R4 1.82089 0.00000 -0.00000 0.00000 0.00000 1.82089 A1 1.82632 0.00000 0.00000 0.00002 0.00002 1.82634 A2 2.14292 -0.00009 -0.00007 0.00001 -0.00006 2.14286 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.762259D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.528 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9718 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6406 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.7802 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02263935 RMS(Int)= 0.01085658 Iteration 2 RMS(Cart)= 0.00012859 RMS(Int)= 0.01085575 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085575 Iteration 1 RMS(Cart)= 0.00511280 RMS(Int)= 0.00245589 Iteration 2 RMS(Cart)= 0.00115662 RMS(Int)= 0.00266241 Iteration 3 RMS(Cart)= 0.00026191 RMS(Int)= 0.00276059 Iteration 4 RMS(Cart)= 0.00005932 RMS(Int)= 0.00278505 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279070 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279198 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.023829 0.000099 -5.444626 2 8 0 -0.296904 -0.000061 4.111473 3 1 0 0.473297 -0.000063 3.522756 4 1 0 -1.056580 0.000025 3.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.560000 0.000000 3 H 8.981151 0.969431 0.000000 4 H 9.022621 0.963585 1.529883 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.6968107 0.6059894 0.6051340 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1497806036 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1492059503 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008260 0.000002 -0.012100 Rot= 1.000000 0.000000 -0.000071 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351310521 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009798 0.000000005 0.000286253 2 8 0.004607246 0.000000117 -0.003500733 3 1 -0.004696357 -0.000000050 0.003374986 4 1 0.000098909 -0.000000072 -0.000160506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696357 RMS 0.002363714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298063 RMS 0.002105229 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 231 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13718 R2 0.02425 0.05558 R3 0.32637 0.10258 1.57802 R4 0.00398 -0.00495 -0.00700 0.55422 A1 0.04905 -0.00643 0.09741 0.01624 0.10804 A2 -0.07023 0.01617 -0.31559 -0.00670 -0.04042 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12169 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01831 0.02529 0.09990 0.55482 1.58745 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46087621D-05 EMin= 1.83141518D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02203799 RMS(Int)= 0.00029641 Iteration 2 RMS(Cart)= 0.00028499 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002322 Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.06578 -0.00105 0.00000 0.00000 0.00000 18.06578 R2 16.97192 0.00077 0.00000 0.04245 0.04249 17.01440 R3 1.83196 -0.00530 0.00000 -0.01106 -0.01104 1.82092 R4 1.82091 0.00002 0.00000 -0.00002 -0.00002 1.82089 A1 1.82634 -0.00034 0.00000 0.00006 0.00006 1.82640 A2 2.16805 0.00107 0.00000 -0.02483 -0.02477 2.14327 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040052 0.001800 NO RMS Displacement 0.021989 0.001200 NO Predicted change in Energy=-3.237853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.027688 0.000099 -5.445587 2 8 0 -0.303559 -0.000063 4.110432 3 1 0 0.475931 -0.000061 3.543951 4 1 0 -1.048700 0.000026 3.499502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.560000 0.000000 3 H 9.003634 0.963590 0.000000 4 H 9.003170 0.963572 1.525279 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0857240 0.6059683 0.6051177 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1771732302 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1765985779 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007832 -0.000002 -0.001445 Rot= 1.000000 -0.000000 0.000071 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351343057 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008248 0.000000006 0.000286048 2 8 0.000024555 0.000000171 -0.000296572 3 1 -0.000015764 -0.000000088 0.000010660 4 1 -0.000000542 -0.000000089 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296572 RMS 0.000119308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223886 RMS 0.000096374 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 231 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5122D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13721 R2 0.02424 0.05557 R3 0.32651 0.10256 1.57873 R4 0.00398 -0.00495 -0.00702 0.55422 A1 0.04906 -0.00643 0.09745 0.01624 0.10804 A2 -0.07026 0.01618 -0.31576 -0.00669 -0.04043 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12173 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01840 0.02529 0.09995 0.55482 1.59631 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83977365D-02 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00004706 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.06578 -0.00022 0.00000 0.00000 0.00000 18.06578 R2 17.01440 -0.00006 0.00012 -0.00001 0.00011 17.01451 R3 1.82092 -0.00006 -0.00003 -0.00000 -0.00003 1.82089 R4 1.82089 0.00000 -0.00000 0.00000 0.00000 1.82089 A1 1.82640 0.00000 0.00000 0.00002 0.00002 1.82642 A2 2.14327 -0.00009 -0.00007 0.00001 -0.00006 2.14322 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.776667D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.56 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0036 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.645 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.8006 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264096 RMS(Int)= 0.01085668 Iteration 2 RMS(Cart)= 0.00012863 RMS(Int)= 0.01085584 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085584 Iteration 1 RMS(Cart)= 0.00511327 RMS(Int)= 0.00245596 Iteration 2 RMS(Cart)= 0.00115675 RMS(Int)= 0.00266248 Iteration 3 RMS(Cart)= 0.00026195 RMS(Int)= 0.00276067 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00278513 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279078 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279207 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.023123 0.000099 -5.468632 2 8 0 -0.297103 -0.000061 4.119454 3 1 0 0.473064 -0.000063 3.530698 4 1 0 -1.056854 0.000025 3.526777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.592000 0.000000 3 H 9.012998 0.969428 0.000000 4 H 9.054612 0.963581 1.529923 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.6756146 0.6019274 0.6010834 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1327695912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1321949549 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008256 0.000002 -0.012101 Rot= 1.000000 0.000000 -0.000071 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351293294 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009722 0.000000005 0.000283493 2 8 0.004607533 0.000000118 -0.003498365 3 1 -0.004696534 -0.000000051 0.003375528 4 1 0.000098723 -0.000000071 -0.000160656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696534 RMS 0.002363535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005298005 RMS 0.002105180 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 232 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13721 R2 0.02424 0.05557 R3 0.32651 0.10256 1.57873 R4 0.00398 -0.00495 -0.00702 0.55422 A1 0.04906 -0.00643 0.09745 0.01624 0.10804 A2 -0.07026 0.01618 -0.31576 -0.00669 -0.04043 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12173 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01831 0.02529 0.09990 0.55482 1.58817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46198043D-05 EMin= 1.83061998D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02204981 RMS(Int)= 0.00029678 Iteration 2 RMS(Cart)= 0.00028535 RMS(Int)= 0.00002326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002326 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.12625 -0.00105 0.00000 0.00000 0.00000 18.12625 R2 17.03210 0.00077 0.00000 0.04246 0.04250 17.07460 R3 1.83195 -0.00530 0.00000 -0.01106 -0.01104 1.82091 R4 1.82090 0.00002 0.00000 -0.00002 -0.00002 1.82088 A1 1.82642 -0.00034 0.00000 0.00006 0.00006 1.82648 A2 2.16840 0.00107 0.00000 -0.02484 -0.02479 2.14362 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040074 0.001800 NO RMS Displacement 0.022001 0.001200 NO Predicted change in Energy=-3.238419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.026971 0.000099 -5.469592 2 8 0 -0.303767 -0.000063 4.118413 3 1 0 0.475698 -0.000062 3.551904 4 1 0 -1.048976 0.000026 3.507572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.592000 0.000000 3 H 9.035489 0.963586 0.000000 4 H 9.035152 0.963568 1.525318 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0635616 0.6019066 0.6010673 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1601654775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1595908422 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007833 -0.000002 -0.001443 Rot= 1.000000 -0.000000 0.000072 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351325836 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008184 0.000000006 0.000283291 2 8 0.000024265 0.000000170 -0.000293759 3 1 -0.000015534 -0.000000088 0.000010597 4 1 -0.000000547 -0.000000088 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293759 RMS 0.000118166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221761 RMS 0.000095458 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 232 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5128D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13724 R2 0.02423 0.05556 R3 0.32666 0.10254 1.57950 R4 0.00398 -0.00495 -0.00704 0.55422 A1 0.04907 -0.00643 0.09750 0.01624 0.10804 A2 -0.07030 0.01618 -0.31594 -0.00669 -0.04044 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12177 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01839 0.02529 0.09995 0.55482 1.59709 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83891452D-02 Quartic linear search produced a step of 0.00275. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.12625 -0.00022 0.00000 0.00000 0.00000 18.12625 R2 17.07460 -0.00006 0.00012 -0.00001 0.00011 17.07471 R3 1.82091 -0.00006 -0.00003 -0.00000 -0.00003 1.82088 R4 1.82088 0.00000 -0.00000 0.00000 0.00000 1.82088 A1 1.82648 0.00000 0.00000 0.00002 0.00002 1.82649 A2 2.14362 -0.00009 -0.00007 0.00001 -0.00006 2.14356 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.792767D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.592 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0355 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6494 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.8202 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264258 RMS(Int)= 0.01085675 Iteration 2 RMS(Cart)= 0.00012868 RMS(Int)= 0.01085591 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085591 Iteration 1 RMS(Cart)= 0.00511371 RMS(Int)= 0.00245601 Iteration 2 RMS(Cart)= 0.00115687 RMS(Int)= 0.00266254 Iteration 3 RMS(Cart)= 0.00026198 RMS(Int)= 0.00276073 Iteration 4 RMS(Cart)= 0.00005934 RMS(Int)= 0.00278519 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279084 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279213 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.022419 0.000099 -5.492638 2 8 0 -0.297305 -0.000061 4.127435 3 1 0 0.472833 -0.000063 3.538648 4 1 0 -1.057125 0.000025 3.534852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.624000 0.000000 3 H 9.044855 0.969424 0.000000 4 H 9.086594 0.963577 1.529963 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.6545217 0.5979062 0.5970734 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1158733984 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1152987786 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008253 0.000002 -0.012102 Rot= 1.000000 0.000000 -0.000072 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351276235 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009645 0.000000005 0.000280757 2 8 0.004607800 0.000000118 -0.003495922 3 1 -0.004696696 -0.000000052 0.003375965 4 1 0.000098541 -0.000000071 -0.000160800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696696 RMS 0.002363329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297904 RMS 0.002105112 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 233 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13724 R2 0.02423 0.05556 R3 0.32666 0.10254 1.57950 R4 0.00398 -0.00495 -0.00704 0.55422 A1 0.04907 -0.00643 0.09750 0.01624 0.10804 A2 -0.07030 0.01618 -0.31594 -0.00669 -0.04044 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12177 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01830 0.02529 0.09990 0.55482 1.58895 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46282047D-05 EMin= 1.82976016D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02206156 RMS(Int)= 0.00029714 Iteration 2 RMS(Cart)= 0.00028572 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002331 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.18672 -0.00105 0.00000 0.00000 0.00000 18.18672 R2 17.09230 0.00077 0.00000 0.04248 0.04252 17.13482 R3 1.83195 -0.00530 0.00000 -0.01106 -0.01104 1.82091 R4 1.82090 0.00002 0.00000 -0.00002 -0.00002 1.82087 A1 1.82650 -0.00034 0.00000 0.00006 0.00006 1.82655 A2 2.16874 0.00107 0.00000 -0.02485 -0.02480 2.14394 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040096 0.001800 NO RMS Displacement 0.022012 0.001200 NO Predicted change in Energy=-3.238852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.026256 0.000099 -5.493597 2 8 0 -0.303979 -0.000064 4.126395 3 1 0 0.475467 -0.000062 3.559866 4 1 0 -1.049248 0.000026 3.515633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.624000 0.000000 3 H 9.067355 0.963582 0.000000 4 H 9.067124 0.963564 1.525357 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0416023 0.5978856 0.5970574 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1432719966 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1426973778 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007834 -0.000002 -0.001442 Rot= 1.000000 -0.000000 0.000072 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351308781 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008116 0.000000006 0.000280559 2 8 0.000024014 0.000000170 -0.000290982 3 1 -0.000015346 -0.000000087 0.000010549 4 1 -0.000000552 -0.000000088 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290982 RMS 0.000117037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219653 RMS 0.000094550 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 233 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 3.3498D-01 1.5133D-01 Trust test= 1.00D+00 RLast= 5.04D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13726 R2 0.02422 0.05555 R3 0.32681 0.10252 1.58030 R4 0.00397 -0.00494 -0.00705 0.55422 A1 0.04908 -0.00643 0.09755 0.01624 0.10805 A2 -0.07033 0.01619 -0.31613 -0.00669 -0.04045 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12181 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01838 0.02529 0.09995 0.55482 1.59792 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83800124D-02 Quartic linear search produced a step of 0.00276. Iteration 1 RMS(Cart)= 0.00004857 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.18672 -0.00022 0.00000 0.00000 0.00000 18.18672 R2 17.13482 -0.00006 0.00012 -0.00001 0.00011 17.13493 R3 1.82091 -0.00006 -0.00003 -0.00000 -0.00003 1.82088 R4 1.82087 0.00000 -0.00000 0.00000 0.00000 1.82087 A1 1.82655 0.00000 0.00000 0.00002 0.00002 1.82657 A2 2.14394 -0.00009 -0.00007 0.00001 -0.00006 2.14388 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.809839D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.624 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0674 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6538 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.839 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264421 RMS(Int)= 0.01085678 Iteration 2 RMS(Cart)= 0.00012872 RMS(Int)= 0.01085595 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085595 Iteration 1 RMS(Cart)= 0.00511413 RMS(Int)= 0.00245603 Iteration 2 RMS(Cart)= 0.00115697 RMS(Int)= 0.00266257 Iteration 3 RMS(Cart)= 0.00026200 RMS(Int)= 0.00276077 Iteration 4 RMS(Cart)= 0.00005935 RMS(Int)= 0.00278523 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279088 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279216 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.021716 0.000100 -5.516644 2 8 0 -0.297512 -0.000061 4.135417 3 1 0 0.472605 -0.000063 3.546607 4 1 0 -1.057392 0.000024 3.542917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.656000 0.000000 3 H 9.076721 0.969421 0.000000 4 H 9.118567 0.963573 1.530002 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.6335251 0.5939252 0.5931034 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0990908853 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0985162818 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008249 0.000002 -0.012103 Rot= 1.000000 0.000000 -0.000072 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351259341 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009564 0.000000005 0.000278041 2 8 0.004608047 0.000000118 -0.003493403 3 1 -0.004696844 -0.000000052 0.003376300 4 1 0.000098361 -0.000000071 -0.000160937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696844 RMS 0.002363096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297758 RMS 0.002105023 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 234 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13726 R2 0.02422 0.05555 R3 0.32681 0.10252 1.58030 R4 0.00397 -0.00494 -0.00705 0.55422 A1 0.04908 -0.00643 0.09755 0.01624 0.10805 A2 -0.07033 0.01619 -0.31613 -0.00669 -0.04045 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12181 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01829 0.02529 0.09990 0.55482 1.58977 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46340513D-05 EMin= 1.82884682D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02207317 RMS(Int)= 0.00029750 Iteration 2 RMS(Cart)= 0.00028608 RMS(Int)= 0.00002335 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002335 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.24720 -0.00105 0.00000 0.00000 0.00000 18.24720 R2 17.15252 0.00077 0.00000 0.04250 0.04253 17.19505 R3 1.83194 -0.00530 0.00000 -0.01106 -0.01104 1.82090 R4 1.82089 0.00002 0.00000 -0.00002 -0.00002 1.82087 A1 1.82657 -0.00034 0.00000 0.00005 0.00005 1.82663 A2 2.16907 0.00107 0.00000 -0.02487 -0.02481 2.14426 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040118 0.001800 NO RMS Displacement 0.022024 0.001200 NO Predicted change in Energy=-3.239158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.025542 0.000100 -5.517602 2 8 0 -0.304195 -0.000064 4.134376 3 1 0 0.475239 -0.000062 3.567837 4 1 0 -1.049517 0.000026 3.523686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.656000 0.000000 3 H 9.099230 0.963579 0.000000 4 H 9.099088 0.963560 1.525395 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.0198364 0.5939047 0.5930875 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1264916555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1259170528 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007834 -0.000002 -0.001441 Rot= 1.000000 -0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351291891 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008047 0.000000006 0.000277845 2 8 0.000023801 0.000000169 -0.000288237 3 1 -0.000015198 -0.000000087 0.000010513 4 1 -0.000000556 -0.000000088 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288237 RMS 0.000115921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217559 RMS 0.000093649 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 234 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5139D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13729 R2 0.02422 0.05553 R3 0.32698 0.10250 1.58115 R4 0.00397 -0.00494 -0.00707 0.55422 A1 0.04909 -0.00643 0.09760 0.01624 0.10805 A2 -0.07037 0.01619 -0.31632 -0.00668 -0.04046 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12186 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01837 0.02529 0.09995 0.55482 1.59878 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83704451D-02 Quartic linear search produced a step of 0.00277. Iteration 1 RMS(Cart)= 0.00004917 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.24720 -0.00022 0.00000 0.00000 0.00000 18.24720 R2 17.19505 -0.00006 0.00012 -0.00001 0.00011 17.19516 R3 1.82090 -0.00006 -0.00003 -0.00000 -0.00003 1.82087 R4 1.82087 0.00000 -0.00000 0.00000 0.00000 1.82087 A1 1.82663 0.00000 0.00000 0.00002 0.00002 1.82664 A2 2.14426 -0.00009 -0.00007 0.00001 -0.00006 2.14420 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.827439D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.656 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0992 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6581 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.857 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264584 RMS(Int)= 0.01085679 Iteration 2 RMS(Cart)= 0.00012876 RMS(Int)= 0.01085596 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085596 Iteration 1 RMS(Cart)= 0.00511452 RMS(Int)= 0.00245604 Iteration 2 RMS(Cart)= 0.00115707 RMS(Int)= 0.00266258 Iteration 3 RMS(Cart)= 0.00026203 RMS(Int)= 0.00276078 Iteration 4 RMS(Cart)= 0.00005935 RMS(Int)= 0.00278524 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279089 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279218 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.021015 0.000100 -5.540649 2 8 0 -0.297723 -0.000062 4.143398 3 1 0 0.472379 -0.000063 3.554575 4 1 0 -1.057657 0.000024 3.550974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.688000 0.000000 3 H 9.108597 0.969417 0.000000 4 H 9.150532 0.963570 1.530041 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.6126192 0.5899838 0.5891728 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0824209225 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0818463347 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008246 0.000002 -0.012104 Rot= 1.000000 0.000000 -0.000073 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351242612 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009482 0.000000005 0.000275341 2 8 0.004608275 0.000000119 -0.003490805 3 1 -0.004696977 -0.000000053 0.003376534 4 1 0.000098184 -0.000000071 -0.000161070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696977 RMS 0.002362837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297569 RMS 0.002104914 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 235 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13729 R2 0.02422 0.05553 R3 0.32698 0.10250 1.58115 R4 0.00397 -0.00494 -0.00707 0.55422 A1 0.04909 -0.00643 0.09760 0.01624 0.10805 A2 -0.07037 0.01619 -0.31632 -0.00668 -0.04046 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12186 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01828 0.02529 0.09990 0.55482 1.59063 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46374373D-05 EMin= 1.82789060D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02208459 RMS(Int)= 0.00029786 Iteration 2 RMS(Cart)= 0.00028644 RMS(Int)= 0.00002340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002340 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.30767 -0.00105 0.00000 0.00000 0.00000 18.30767 R2 17.21275 0.00077 0.00000 0.04251 0.04255 17.25530 R3 1.83193 -0.00530 0.00000 -0.01106 -0.01104 1.82089 R4 1.82088 0.00002 0.00000 -0.00002 -0.00002 1.82086 A1 1.82665 -0.00034 0.00000 0.00005 0.00005 1.82670 A2 2.16938 0.00107 0.00000 -0.02488 -0.02482 2.14456 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040140 0.001800 NO RMS Displacement 0.022035 0.001200 NO Predicted change in Energy=-3.239340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.024830 0.000100 -5.541607 2 8 0 -0.304415 -0.000064 4.142358 3 1 0 0.475013 -0.000062 3.575816 4 1 0 -1.049784 0.000026 3.531730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.688000 0.000000 3 H 9.131114 0.963575 0.000000 4 H 9.131044 0.963557 1.525433 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9982577 0.5899635 0.5891571 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.1098233354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.1092487484 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.02D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007835 -0.000002 -0.001440 Rot= 1.000000 -0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351275164 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007975 0.000000006 0.000275146 2 8 0.000023625 0.000000169 -0.000285519 3 1 -0.000015091 -0.000000087 0.000010491 4 1 -0.000000560 -0.000000088 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285519 RMS 0.000114814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215476 RMS 0.000092754 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 235 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5145D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13733 R2 0.02421 0.05551 R3 0.32714 0.10248 1.58202 R4 0.00397 -0.00494 -0.00708 0.55422 A1 0.04910 -0.00643 0.09765 0.01624 0.10805 A2 -0.07041 0.01620 -0.31652 -0.00668 -0.04047 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12190 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01836 0.02529 0.09995 0.55482 1.59968 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83605456D-02 Quartic linear search produced a step of 0.00277. Iteration 1 RMS(Cart)= 0.00004966 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.30767 -0.00022 0.00000 0.00000 0.00000 18.30767 R2 17.25530 -0.00006 0.00012 -0.00001 0.00011 17.25541 R3 1.82089 -0.00005 -0.00003 -0.00000 -0.00003 1.82086 R4 1.82086 0.00000 -0.00000 0.00000 0.00000 1.82086 A1 1.82670 0.00000 0.00000 0.00002 0.00002 1.82672 A2 2.14456 -0.00009 -0.00007 0.00001 -0.00006 2.14450 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.845392D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.688 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1311 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6624 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.8743 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264748 RMS(Int)= 0.01085678 Iteration 2 RMS(Cart)= 0.00012881 RMS(Int)= 0.01085594 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085594 Iteration 1 RMS(Cart)= 0.00511489 RMS(Int)= 0.00245603 Iteration 2 RMS(Cart)= 0.00115715 RMS(Int)= 0.00266257 Iteration 3 RMS(Cart)= 0.00026204 RMS(Int)= 0.00276077 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278523 Iteration 5 RMS(Cart)= 0.00001345 RMS(Int)= 0.00279088 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279216 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.020316 0.000100 -5.564655 2 8 0 -0.297937 -0.000062 4.151379 3 1 0 0.472156 -0.000063 3.562551 4 1 0 -1.057919 0.000024 3.559022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.720000 0.000000 3 H 9.140482 0.969414 0.000000 4 H 9.182488 0.963566 1.530079 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.5917994 0.5860814 0.5852811 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0658623888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0652878164 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008242 0.000002 -0.012105 Rot= 1.000000 0.000000 -0.000073 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351226048 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009397 0.000000005 0.000272654 2 8 0.004608482 0.000000120 -0.003488127 3 1 -0.004697096 -0.000000055 0.003376671 4 1 0.000098010 -0.000000071 -0.000161198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697096 RMS 0.002362551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297336 RMS 0.002104785 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 236 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13733 R2 0.02421 0.05551 R3 0.32714 0.10248 1.58202 R4 0.00397 -0.00494 -0.00708 0.55422 A1 0.04910 -0.00643 0.09765 0.01624 0.10805 A2 -0.07041 0.01620 -0.31652 -0.00668 -0.04047 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12190 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01827 0.02529 0.09990 0.55482 1.59152 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46384729D-05 EMin= 1.82690172D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02209574 RMS(Int)= 0.00029821 Iteration 2 RMS(Cart)= 0.00028679 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002344 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.36814 -0.00104 0.00000 0.00000 0.00000 18.36814 R2 17.27301 0.00077 0.00000 0.04253 0.04257 17.31557 R3 1.83193 -0.00530 0.00000 -0.01106 -0.01104 1.82089 R4 1.82088 0.00002 0.00000 -0.00002 -0.00002 1.82085 A1 1.82672 -0.00034 0.00000 0.00005 0.00005 1.82678 A2 2.16968 0.00107 0.00000 -0.02489 -0.02483 2.14485 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040161 0.001800 NO RMS Displacement 0.022046 0.001200 NO Predicted change in Energy=-3.239404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.024120 0.000100 -5.565611 2 8 0 -0.304638 -0.000064 4.150340 3 1 0 0.474789 -0.000062 3.583803 4 1 0 -1.050047 0.000026 3.539766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.720000 0.000000 3 H 9.163007 0.963572 0.000000 4 H 9.162992 0.963553 1.525471 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9768608 0.5860614 0.5852655 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0932659308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0926913592 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007835 -0.000002 -0.001439 Rot= 1.000000 -0.000000 0.000074 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351258600 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007900 0.000000006 0.000272461 2 8 0.000023485 0.000000169 -0.000282825 3 1 -0.000015021 -0.000000087 0.000010481 4 1 -0.000000564 -0.000000088 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282825 RMS 0.000113715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213402 RMS 0.000091864 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 236 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5151D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13736 R2 0.02420 0.05550 R3 0.32731 0.10247 1.58291 R4 0.00397 -0.00494 -0.00710 0.55422 A1 0.04911 -0.00643 0.09770 0.01624 0.10805 A2 -0.07044 0.01620 -0.31672 -0.00668 -0.04049 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12194 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01835 0.02529 0.09995 0.55482 1.60059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83504104D-02 Quartic linear search produced a step of 0.00278. Iteration 1 RMS(Cart)= 0.00005006 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.36814 -0.00021 0.00000 0.00000 0.00000 18.36814 R2 17.31557 -0.00006 0.00012 -0.00001 0.00011 17.31568 R3 1.82089 -0.00005 -0.00003 -0.00000 -0.00003 1.82085 R4 1.82085 0.00000 -0.00000 0.00000 0.00000 1.82085 A1 1.82678 0.00000 0.00000 0.00002 0.00002 1.82679 A2 2.14485 -0.00008 -0.00007 0.00001 -0.00006 2.14479 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.863576D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.72 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.163 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6666 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.8908 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02264912 RMS(Int)= 0.01085673 Iteration 2 RMS(Cart)= 0.00012885 RMS(Int)= 0.01085590 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085590 Iteration 1 RMS(Cart)= 0.00511523 RMS(Int)= 0.00245600 Iteration 2 RMS(Cart)= 0.00115722 RMS(Int)= 0.00266254 Iteration 3 RMS(Cart)= 0.00026206 RMS(Int)= 0.00276073 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278519 Iteration 5 RMS(Cart)= 0.00001345 RMS(Int)= 0.00279084 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279213 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.019618 0.000101 -5.588660 2 8 0 -0.298155 -0.000062 4.159361 3 1 0 0.471935 -0.000063 3.570534 4 1 0 -1.058178 0.000024 3.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.752000 0.000000 3 H 9.172375 0.969410 0.000000 4 H 9.214437 0.963563 1.530117 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.5710637 0.5822177 0.5814278 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0494141733 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0488396159 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008239 0.000002 -0.012106 Rot= 1.000000 0.000000 -0.000074 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351209646 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009310 0.000000005 0.000269978 2 8 0.004608670 0.000000121 -0.003485371 3 1 -0.004697200 -0.000000056 0.003376715 4 1 0.000097840 -0.000000070 -0.000161322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697200 RMS 0.002362240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005297061 RMS 0.002104636 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 237 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13736 R2 0.02420 0.05550 R3 0.32731 0.10247 1.58291 R4 0.00397 -0.00494 -0.00710 0.55422 A1 0.04911 -0.00643 0.09770 0.01624 0.10805 A2 -0.07044 0.01620 -0.31672 -0.00668 -0.04049 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12194 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01826 0.02529 0.09990 0.55482 1.59243 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46372765D-05 EMin= 1.82588977D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02210659 RMS(Int)= 0.00029855 Iteration 2 RMS(Cart)= 0.00028713 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002348 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.42861 -0.00104 0.00000 0.00000 0.00000 18.42861 R2 17.33328 0.00077 0.00000 0.04254 0.04258 17.37586 R3 1.83192 -0.00530 0.00000 -0.01106 -0.01104 1.82088 R4 1.82087 0.00002 0.00000 -0.00002 -0.00002 1.82085 A1 1.82680 -0.00034 0.00000 0.00005 0.00005 1.82685 A2 2.16997 0.00107 0.00000 -0.02490 -0.02485 2.14513 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040181 0.001800 NO RMS Displacement 0.022057 0.001200 NO Predicted change in Energy=-3.239356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.023411 0.000101 -5.589616 2 8 0 -0.304865 -0.000065 4.158321 3 1 0 0.474567 -0.000062 3.591797 4 1 0 -1.050307 0.000026 3.547794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.752000 0.000000 3 H 9.194908 0.963568 0.000000 4 H 9.194932 0.963550 1.525509 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9556412 0.5821979 0.5814124 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0768183499 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0762437934 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007836 -0.000002 -0.001438 Rot= 1.000000 -0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351242198 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007823 0.000000006 0.000269786 2 8 0.000023378 0.000000169 -0.000280152 3 1 -0.000014986 -0.000000087 0.000010483 4 1 -0.000000568 -0.000000088 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280152 RMS 0.000112625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211336 RMS 0.000090978 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 237 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5156D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13739 R2 0.02420 0.05548 R3 0.32748 0.10245 1.58382 R4 0.00396 -0.00494 -0.00712 0.55422 A1 0.04912 -0.00643 0.09776 0.01623 0.10806 A2 -0.07048 0.01621 -0.31692 -0.00667 -0.04050 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12199 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01834 0.02529 0.09995 0.55482 1.60153 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83401297D-02 Quartic linear search produced a step of 0.00279. Iteration 1 RMS(Cart)= 0.00005036 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.42861 -0.00021 0.00000 0.00000 0.00000 18.42861 R2 17.37586 -0.00006 0.00012 -0.00001 0.00011 17.37597 R3 1.82088 -0.00005 -0.00003 -0.00000 -0.00003 1.82085 R4 1.82085 0.00000 -0.00000 0.00000 0.00000 1.82085 A1 1.82685 0.00000 0.00000 0.00002 0.00002 1.82687 A2 2.14513 -0.00008 -0.00007 0.00001 -0.00006 2.14506 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.881836D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.752 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1949 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6708 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9067 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265078 RMS(Int)= 0.01085666 Iteration 2 RMS(Cart)= 0.00012889 RMS(Int)= 0.01085583 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085583 Iteration 1 RMS(Cart)= 0.00511555 RMS(Int)= 0.00245596 Iteration 2 RMS(Cart)= 0.00115727 RMS(Int)= 0.00266248 Iteration 3 RMS(Cart)= 0.00026207 RMS(Int)= 0.00276068 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278514 Iteration 5 RMS(Cart)= 0.00001345 RMS(Int)= 0.00279079 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279207 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.018921 0.000101 -5.612665 2 8 0 -0.298377 -0.000062 4.167343 3 1 0 0.471716 -0.000063 3.578526 4 1 0 -1.058434 0.000024 3.575094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.784000 0.000000 3 H 9.204277 0.969406 0.000000 4 H 9.246378 0.963559 1.530154 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.5504127 0.5783920 0.5776124 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0330751747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0325006320 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008236 0.000002 -0.012107 Rot= 1.000000 0.000000 -0.000075 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351193408 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009221 0.000000005 0.000267313 2 8 0.004608837 0.000000123 -0.003482538 3 1 -0.004697290 -0.000000057 0.003376668 4 1 0.000097674 -0.000000070 -0.000161443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697290 RMS 0.002361903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296743 RMS 0.002104468 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 238 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13739 R2 0.02420 0.05548 R3 0.32748 0.10245 1.58382 R4 0.00396 -0.00494 -0.00712 0.55422 A1 0.04912 -0.00643 0.09776 0.01623 0.10806 A2 -0.07048 0.01621 -0.31692 -0.00667 -0.04050 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12199 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01825 0.02529 0.09990 0.55482 1.59336 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46339757D-05 EMin= 1.82486374D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02211708 RMS(Int)= 0.00029889 Iteration 2 RMS(Cart)= 0.00028746 RMS(Int)= 0.00002352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002352 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.48908 -0.00104 0.00000 0.00000 0.00000 18.48908 R2 17.39356 0.00077 0.00000 0.04256 0.04260 17.43616 R3 1.83191 -0.00530 0.00000 -0.01106 -0.01104 1.82087 R4 1.82086 0.00002 0.00000 -0.00002 -0.00002 1.82084 A1 1.82687 -0.00034 0.00000 0.00005 0.00005 1.82692 A2 2.17025 0.00107 0.00000 -0.02491 -0.02486 2.14539 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040201 0.001800 NO RMS Displacement 0.022067 0.001200 NO Predicted change in Energy=-3.239203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.022704 0.000101 -5.613620 2 8 0 -0.305095 -0.000065 4.166303 3 1 0 0.474347 -0.000062 3.599799 4 1 0 -1.050565 0.000025 3.555815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.784000 0.000000 3 H 9.226817 0.963565 0.000000 4 H 9.226865 0.963546 1.525546 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9345963 0.5783724 0.5775972 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0604795105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0599049686 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007836 -0.000002 -0.001437 Rot= 1.000000 -0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351225958 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007744 0.000000006 0.000267121 2 8 0.000023302 0.000000169 -0.000277498 3 1 -0.000014985 -0.000000087 0.000010496 4 1 -0.000000573 -0.000000088 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277498 RMS 0.000111541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209277 RMS 0.000090096 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 238 out of 251 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= -3.26D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3498D-01 1.5161D-01 Trust test= 1.00D+00 RLast= 5.05D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13742 R2 0.02419 0.05546 R3 0.32765 0.10244 1.58473 R4 0.00396 -0.00493 -0.00713 0.55422 A1 0.04913 -0.00643 0.09781 0.01623 0.10806 A2 -0.07052 0.01621 -0.31712 -0.00667 -0.04051 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12203 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01833 0.02529 0.09995 0.55482 1.60248 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83297879D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.48908 -0.00021 0.00000 0.00000 0.00000 18.48908 R2 17.43616 -0.00006 0.00012 -0.00001 0.00011 17.43627 R3 1.82087 -0.00005 -0.00003 -0.00000 -0.00003 1.82084 R4 1.82084 0.00000 -0.00000 0.00000 0.00000 1.82084 A1 1.82692 0.00000 0.00000 0.00002 0.00002 1.82694 A2 2.14539 -0.00008 -0.00007 0.00001 -0.00006 2.14533 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.899945D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.784 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2268 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.675 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9219 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265243 RMS(Int)= 0.01085657 Iteration 2 RMS(Cart)= 0.00012894 RMS(Int)= 0.01085573 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085573 Iteration 1 RMS(Cart)= 0.00511585 RMS(Int)= 0.00245590 Iteration 2 RMS(Cart)= 0.00115732 RMS(Int)= 0.00266241 Iteration 3 RMS(Cart)= 0.00026207 RMS(Int)= 0.00276060 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278506 Iteration 5 RMS(Cart)= 0.00001345 RMS(Int)= 0.00279071 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279199 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.018226 0.000101 -5.636670 2 8 0 -0.298601 -0.000063 4.175324 3 1 0 0.471500 -0.000063 3.586524 4 1 0 -1.058688 0.000024 3.583119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.816000 0.000000 3 H 9.236187 0.969403 0.000000 4 H 9.278312 0.963556 1.530192 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.5298487 0.5746039 0.5738345 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0168443029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0162697745 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008233 0.000002 -0.012108 Rot= 1.000000 0.000000 -0.000075 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351177331 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009131 0.000000005 0.000264657 2 8 0.004608985 0.000000125 -0.003479632 3 1 -0.004697365 -0.000000059 0.003376537 4 1 0.000097511 -0.000000070 -0.000161562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697365 RMS 0.002361542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296386 RMS 0.002104283 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 239 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13742 R2 0.02419 0.05546 R3 0.32765 0.10244 1.58473 R4 0.00396 -0.00493 -0.00713 0.55422 A1 0.04913 -0.00643 0.09781 0.01623 0.10806 A2 -0.07052 0.01621 -0.31712 -0.00667 -0.04051 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12203 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01824 0.02529 0.09990 0.55482 1.59430 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46287093D-05 EMin= 1.82383203D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02212718 RMS(Int)= 0.00029921 Iteration 2 RMS(Cart)= 0.00028779 RMS(Int)= 0.00002356 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002356 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.54955 -0.00104 0.00000 0.00000 0.00000 18.54955 R2 17.45386 0.00077 0.00000 0.04257 0.04261 17.49647 R3 1.83191 -0.00530 0.00000 -0.01106 -0.01104 1.82087 R4 1.82086 0.00002 0.00000 -0.00002 -0.00002 1.82083 A1 1.82694 -0.00034 0.00000 0.00005 0.00005 1.82699 A2 2.17051 0.00107 0.00000 -0.02492 -0.02487 2.14565 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040220 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-3.238951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.021998 0.000101 -5.637625 2 8 0 -0.305328 -0.000065 4.174285 3 1 0 0.474129 -0.000062 3.607808 4 1 0 -1.050820 0.000025 3.563829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.816000 0.000000 3 H 9.258735 0.963561 0.000000 4 H 9.258792 0.963543 1.525583 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.9137246 0.5745845 0.5738193 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0442483408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0436738132 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001436 Rot= 1.000000 -0.000000 0.000076 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351209878 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007664 0.000000006 0.000264465 2 8 0.000023252 0.000000169 -0.000274865 3 1 -0.000015014 -0.000000087 0.000010518 4 1 -0.000000575 -0.000000088 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274865 RMS 0.000110464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207225 RMS 0.000089218 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 239 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5166D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13745 R2 0.02418 0.05544 R3 0.32782 0.10242 1.58565 R4 0.00396 -0.00493 -0.00715 0.55422 A1 0.04914 -0.00643 0.09787 0.01623 0.10806 A2 -0.07055 0.01621 -0.31732 -0.00667 -0.04052 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12208 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01832 0.02529 0.09995 0.55482 1.60343 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83194643D-02 Quartic linear search produced a step of 0.00280. Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.54955 -0.00021 0.00000 0.00000 0.00000 18.54955 R2 17.49647 -0.00006 0.00012 -0.00001 0.00011 17.49658 R3 1.82087 -0.00005 -0.00003 -0.00000 -0.00003 1.82083 R4 1.82083 0.00000 -0.00000 0.00000 0.00000 1.82083 A1 1.82699 0.00000 0.00000 0.00002 0.00002 1.82701 A2 2.14565 -0.00008 -0.00007 0.00001 -0.00006 2.14558 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.917636D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.816 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2587 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6791 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9365 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265409 RMS(Int)= 0.01085645 Iteration 2 RMS(Cart)= 0.00012898 RMS(Int)= 0.01085561 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085561 Iteration 1 RMS(Cart)= 0.00511613 RMS(Int)= 0.00245582 Iteration 2 RMS(Cart)= 0.00115736 RMS(Int)= 0.00266233 Iteration 3 RMS(Cart)= 0.00026208 RMS(Int)= 0.00276051 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278496 Iteration 5 RMS(Cart)= 0.00001345 RMS(Int)= 0.00279061 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279190 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.017533 0.000102 -5.660675 2 8 0 -0.298829 -0.000063 4.183306 3 1 0 0.471285 -0.000063 3.594529 4 1 0 -1.058940 0.000024 3.591137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.848000 0.000000 3 H 9.268104 0.969399 0.000000 4 H 9.310239 0.963552 1.530228 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.5093760 0.5708529 0.5700935 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0007204800 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0001459655 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008230 0.000002 -0.012108 Rot= 1.000000 0.000000 -0.000075 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351161415 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000009039 0.000000005 0.000262012 2 8 0.004609117 0.000000126 -0.003476656 3 1 -0.004697427 -0.000000061 0.003376325 4 1 0.000097350 -0.000000070 -0.000161681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697427 RMS 0.002361159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295991 RMS 0.002104080 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 240 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13745 R2 0.02418 0.05544 R3 0.32782 0.10242 1.58565 R4 0.00396 -0.00493 -0.00715 0.55422 A1 0.04914 -0.00643 0.09787 0.01623 0.10806 A2 -0.07055 0.01621 -0.31732 -0.00667 -0.04052 A3 -0.00327 -0.00151 -0.00351 0.00083 0.00055 A2 A3 A2 0.12208 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01823 0.02529 0.09990 0.55482 1.59525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46216143D-05 EMin= 1.82280251D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02213685 RMS(Int)= 0.00029952 Iteration 2 RMS(Cart)= 0.00028810 RMS(Int)= 0.00002359 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002359 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.61002 -0.00104 0.00000 0.00000 0.00000 18.61002 R2 17.51418 0.00077 0.00000 0.04258 0.04262 17.55680 R3 1.83190 -0.00530 0.00000 -0.01106 -0.01104 1.82086 R4 1.82085 0.00002 0.00000 -0.00002 -0.00002 1.82083 A1 1.82702 -0.00034 0.00000 0.00005 0.00005 1.82707 A2 2.17077 0.00108 0.00000 -0.02493 -0.02488 2.14589 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040239 0.001800 NO RMS Displacement 0.022086 0.001200 NO Predicted change in Energy=-3.238607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.021293 0.000102 -5.661629 2 8 0 -0.305564 -0.000065 4.182267 3 1 0 0.473913 -0.000062 3.615823 4 1 0 -1.051072 0.000025 3.571837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.848000 0.000000 3 H 9.290659 0.963558 0.000000 4 H 9.290712 0.963539 1.525620 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8930266 0.5708337 0.5700784 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0281237889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0275492752 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001435 Rot= 1.000000 -0.000000 0.000076 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351193959 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007581 0.000000006 0.000261820 2 8 0.000023228 0.000000169 -0.000272251 3 1 -0.000015070 -0.000000087 0.000010549 4 1 -0.000000576 -0.000000088 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272251 RMS 0.000109395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205180 RMS 0.000088344 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 240 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5171D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13748 R2 0.02418 0.05542 R3 0.32799 0.10241 1.58656 R4 0.00395 -0.00493 -0.00716 0.55422 A1 0.04915 -0.00643 0.09792 0.01623 0.10807 A2 -0.07059 0.01621 -0.31752 -0.00666 -0.04053 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12212 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01831 0.02529 0.09995 0.55482 1.60437 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83092299D-02 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.61002 -0.00021 0.00000 0.00000 0.00000 18.61002 R2 17.55680 -0.00006 0.00012 -0.00001 0.00011 17.55691 R3 1.82086 -0.00005 -0.00003 -0.00000 -0.00003 1.82083 R4 1.82083 0.00000 -0.00000 0.00000 0.00000 1.82083 A1 1.82707 0.00000 0.00000 0.00002 0.00002 1.82708 A2 2.14589 -0.00008 -0.00007 0.00001 -0.00006 2.14583 A3 3.14153 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.935114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.848 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2907 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6832 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9504 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265575 RMS(Int)= 0.01085631 Iteration 2 RMS(Cart)= 0.00012902 RMS(Int)= 0.01085547 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085547 Iteration 1 RMS(Cart)= 0.00511639 RMS(Int)= 0.00245573 Iteration 2 RMS(Cart)= 0.00115739 RMS(Int)= 0.00266222 Iteration 3 RMS(Cart)= 0.00026208 RMS(Int)= 0.00276040 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278485 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279050 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279178 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.016840 0.000102 -5.684680 2 8 0 -0.299059 -0.000063 4.191288 3 1 0 0.471072 -0.000063 3.602541 4 1 0 -1.059189 0.000024 3.599148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.880000 0.000000 3 H 9.300028 0.969395 0.000000 4 H 9.342161 0.963549 1.530265 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.4890005 0.5671385 0.5663889 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9847026363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9841281355 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008227 0.000002 -0.012109 Rot= 1.000000 0.000000 -0.000076 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351145660 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008947 0.000000005 0.000259379 2 8 0.004609232 0.000000128 -0.003473618 3 1 -0.004697476 -0.000000063 0.003376039 4 1 0.000097191 -0.000000070 -0.000161800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697476 RMS 0.002360755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295561 RMS 0.002103862 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 241 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13748 R2 0.02418 0.05542 R3 0.32799 0.10241 1.58656 R4 0.00395 -0.00493 -0.00716 0.55422 A1 0.04915 -0.00643 0.09792 0.01623 0.10807 A2 -0.07059 0.01621 -0.31752 -0.00666 -0.04053 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12212 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01822 0.02529 0.09990 0.55482 1.59619 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46128217D-05 EMin= 1.82178225D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02214605 RMS(Int)= 0.00029981 Iteration 2 RMS(Cart)= 0.00028839 RMS(Int)= 0.00002362 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002362 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.67049 -0.00103 0.00000 0.00000 0.00000 18.67049 R2 17.57451 0.00077 0.00000 0.04260 0.04264 17.61714 R3 1.83189 -0.00530 0.00000 -0.01106 -0.01104 1.82085 R4 1.82084 0.00002 0.00000 -0.00002 -0.00002 1.82082 A1 1.82709 -0.00034 0.00000 0.00005 0.00005 1.82714 A2 2.17101 0.00108 0.00000 -0.02494 -0.02489 2.14612 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040257 0.001800 NO RMS Displacement 0.022095 0.001200 NO Predicted change in Energy=-3.238178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.020590 0.000102 -5.685633 2 8 0 -0.305802 -0.000066 4.190249 3 1 0 0.473699 -0.000062 3.623843 4 1 0 -1.051323 0.000025 3.579838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.880000 0.000000 3 H 9.322590 0.963554 0.000000 4 H 9.322627 0.963536 1.525656 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8725043 0.5671195 0.5663740 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 14.0121048154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 14.0115303153 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001434 Rot= 1.000000 -0.000000 0.000077 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351178200 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007498 0.000000006 0.000259187 2 8 0.000023228 0.000000169 -0.000269655 3 1 -0.000015153 -0.000000087 0.000010589 4 1 -0.000000577 -0.000000088 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269655 RMS 0.000108332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203144 RMS 0.000087475 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 241 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5176D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13751 R2 0.02417 0.05540 R3 0.32815 0.10240 1.58746 R4 0.00395 -0.00493 -0.00718 0.55423 A1 0.04916 -0.00643 0.09798 0.01623 0.10807 A2 -0.07063 0.01621 -0.31771 -0.00666 -0.04055 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12216 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01830 0.02529 0.09995 0.55482 1.60531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82991478D-02 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.67049 -0.00020 0.00000 0.00000 0.00000 18.67049 R2 17.61714 -0.00006 0.00012 -0.00001 0.00011 17.61725 R3 1.82085 -0.00005 -0.00003 -0.00000 -0.00003 1.82082 R4 1.82082 0.00000 -0.00000 0.00000 0.00000 1.82082 A1 1.82714 0.00000 0.00000 0.00002 0.00002 1.82715 A2 2.14612 -0.00008 -0.00007 0.00001 -0.00006 2.14606 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.952593D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.88 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3226 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6872 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9638 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265741 RMS(Int)= 0.01085616 Iteration 2 RMS(Cart)= 0.00012907 RMS(Int)= 0.01085532 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085532 Iteration 1 RMS(Cart)= 0.00511663 RMS(Int)= 0.00245562 Iteration 2 RMS(Cart)= 0.00115742 RMS(Int)= 0.00266211 Iteration 3 RMS(Cart)= 0.00026208 RMS(Int)= 0.00276027 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00278472 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279037 Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00279165 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.016149 0.000102 -5.708685 2 8 0 -0.299293 -0.000064 4.199270 3 1 0 0.470861 -0.000063 3.610558 4 1 0 -1.059436 0.000024 3.607154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.912000 0.000000 3 H 9.331959 0.969391 0.000000 4 H 9.374076 0.963545 1.530301 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.4687289 0.5634603 0.5627203 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9687897113 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9682152238 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008225 0.000002 -0.012109 Rot= 1.000000 0.000000 -0.000076 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351130065 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008855 0.000000005 0.000256760 2 8 0.004609332 0.000000130 -0.003470523 3 1 -0.004697511 -0.000000065 0.003375683 4 1 0.000097034 -0.000000070 -0.000161919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697511 RMS 0.002360331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295097 RMS 0.002103628 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 242 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13751 R2 0.02417 0.05540 R3 0.32815 0.10240 1.58746 R4 0.00395 -0.00493 -0.00718 0.55423 A1 0.04916 -0.00643 0.09798 0.01623 0.10807 A2 -0.07063 0.01621 -0.31771 -0.00666 -0.04055 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12216 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01821 0.02529 0.09990 0.55482 1.59713 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46024650D-05 EMin= 1.82077750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02215477 RMS(Int)= 0.00030010 Iteration 2 RMS(Cart)= 0.00028868 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002366 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.73096 -0.00103 0.00000 0.00000 0.00000 18.73097 R2 17.63485 0.00077 0.00000 0.04261 0.04265 17.67749 R3 1.83188 -0.00530 0.00000 -0.01106 -0.01104 1.82085 R4 1.82084 0.00002 0.00000 -0.00002 -0.00002 1.82081 A1 1.82716 -0.00034 0.00000 0.00005 0.00005 1.82721 A2 2.17124 0.00108 0.00000 -0.02495 -0.02490 2.14635 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040273 0.001800 NO RMS Displacement 0.022104 0.001200 NO Predicted change in Energy=-3.237671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.019887 0.000102 -5.709638 2 8 0 -0.306043 -0.000066 4.198231 3 1 0 0.473486 -0.000062 3.631870 4 1 0 -1.051571 0.000025 3.587834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.912000 0.000000 3 H 9.354527 0.963551 0.000000 4 H 9.354536 0.963533 1.525692 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8521601 0.5634414 0.5627055 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9961903862 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9956158994 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001434 Rot= 1.000000 -0.000000 0.000077 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351162599 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007414 0.000000006 0.000256568 2 8 0.000023252 0.000000169 -0.000267081 3 1 -0.000015260 -0.000000087 0.000010636 4 1 -0.000000578 -0.000000088 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267081 RMS 0.000107278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201119 RMS 0.000086611 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 242 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5180D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13754 R2 0.02417 0.05539 R3 0.32831 0.10239 1.58835 R4 0.00395 -0.00493 -0.00720 0.55423 A1 0.04917 -0.00643 0.09803 0.01623 0.10807 A2 -0.07066 0.01622 -0.31790 -0.00665 -0.04056 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12220 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01829 0.02529 0.09995 0.55482 1.60624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82892743D-02 Quartic linear search produced a step of 0.00282. Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.73097 -0.00020 0.00000 0.00000 0.00000 18.73097 R2 17.67749 -0.00006 0.00012 -0.00001 0.00011 17.67761 R3 1.82085 -0.00005 -0.00003 -0.00000 -0.00003 1.82082 R4 1.82081 0.00000 -0.00000 0.00000 0.00000 1.82081 A1 1.82721 0.00000 0.00000 0.00002 0.00002 1.82722 A2 2.14635 -0.00008 -0.00007 0.00001 -0.00006 2.14628 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.970104D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.912 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3545 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6913 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9767 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02265907 RMS(Int)= 0.01085598 Iteration 2 RMS(Cart)= 0.00012911 RMS(Int)= 0.01085514 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085514 Iteration 1 RMS(Cart)= 0.00511686 RMS(Int)= 0.00245550 Iteration 2 RMS(Cart)= 0.00115743 RMS(Int)= 0.00266197 Iteration 3 RMS(Cart)= 0.00026207 RMS(Int)= 0.00276013 Iteration 4 RMS(Cart)= 0.00005935 RMS(Int)= 0.00278457 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279022 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279150 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.015458 0.000103 -5.732689 2 8 0 -0.299528 -0.000064 4.207252 3 1 0 0.470652 -0.000063 3.618580 4 1 0 -1.059681 0.000024 3.615154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.944000 0.000000 3 H 9.363896 0.969387 0.000000 4 H 9.405986 0.963542 1.530336 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.4485698 0.5598177 0.5590871 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9529806541 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9524061796 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008222 0.000002 -0.012110 Rot= 1.000000 0.000000 -0.000077 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351114628 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008763 0.000000005 0.000254157 2 8 0.004609417 0.000000133 -0.003467381 3 1 -0.004697534 -0.000000067 0.003375263 4 1 0.000096880 -0.000000070 -0.000162039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697534 RMS 0.002359891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294603 RMS 0.002103382 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 243 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13754 R2 0.02417 0.05539 R3 0.32831 0.10239 1.58835 R4 0.00395 -0.00493 -0.00720 0.55423 A1 0.04917 -0.00643 0.09803 0.01623 0.10807 A2 -0.07066 0.01622 -0.31790 -0.00665 -0.04056 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12220 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01820 0.02529 0.09990 0.55482 1.59805 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45906779D-05 EMin= 1.81979386D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02216299 RMS(Int)= 0.00030037 Iteration 2 RMS(Cart)= 0.00028895 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002368 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.79144 -0.00103 0.00000 0.00000 0.00000 18.79144 R2 17.69520 0.00077 0.00000 0.04262 0.04266 17.73786 R3 1.83188 -0.00529 0.00000 -0.01106 -0.01103 1.82084 R4 1.82083 0.00002 0.00000 -0.00002 -0.00002 1.82081 A1 1.82723 -0.00034 0.00000 0.00005 0.00005 1.82728 A2 2.17147 0.00108 0.00000 -0.02496 -0.02490 2.14657 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040289 0.001800 NO RMS Displacement 0.022112 0.001200 NO Predicted change in Energy=-3.237091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.019186 0.000103 -5.733642 2 8 0 -0.306287 -0.000066 4.206213 3 1 0 0.473274 -0.000062 3.639901 4 1 0 -1.051817 0.000025 3.595825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.944000 0.000000 3 H 9.386469 0.963548 0.000000 4 H 9.386441 0.963529 1.525728 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8319971 0.5597989 0.5590725 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9803794777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9798050039 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001433 Rot= 1.000000 -0.000000 0.000078 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351147157 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007330 0.000000006 0.000253967 2 8 0.000023297 0.000000170 -0.000264530 3 1 -0.000015387 -0.000000088 0.000010690 4 1 -0.000000579 -0.000000088 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264530 RMS 0.000106232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199107 RMS 0.000085753 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 243 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5184D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13756 R2 0.02416 0.05537 R3 0.32847 0.10238 1.58922 R4 0.00395 -0.00492 -0.00721 0.55423 A1 0.04918 -0.00643 0.09809 0.01623 0.10808 A2 -0.07069 0.01622 -0.31808 -0.00665 -0.04057 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12224 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01828 0.02529 0.09995 0.55482 1.60715 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82796576D-02 Quartic linear search produced a step of 0.00282. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.79144 -0.00020 0.00000 0.00000 0.00000 18.79144 R2 17.73786 -0.00005 0.00012 -0.00001 0.00011 17.73797 R3 1.82084 -0.00005 -0.00003 -0.00000 -0.00003 1.82081 R4 1.82081 0.00000 -0.00000 0.00000 0.00000 1.82081 A1 1.82728 0.00000 0.00000 0.00002 0.00002 1.82729 A2 2.14657 -0.00008 -0.00007 0.00001 -0.00006 2.14650 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.987814D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.944 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3865 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6953 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 122.9891 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266073 RMS(Int)= 0.01085579 Iteration 2 RMS(Cart)= 0.00012915 RMS(Int)= 0.01085495 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085495 Iteration 1 RMS(Cart)= 0.00511707 RMS(Int)= 0.00245537 Iteration 2 RMS(Cart)= 0.00115744 RMS(Int)= 0.00266183 Iteration 3 RMS(Cart)= 0.00026206 RMS(Int)= 0.00275997 Iteration 4 RMS(Cart)= 0.00005935 RMS(Int)= 0.00278441 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00279006 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279134 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014769 0.000103 -5.756694 2 8 0 -0.299766 -0.000064 4.215234 3 1 0 0.470443 -0.000063 3.626608 4 1 0 -1.059925 0.000024 3.623149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.976000 0.000000 3 H 9.395838 0.969383 0.000000 4 H 9.437891 0.963539 1.530372 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.4285327 0.5562103 0.5554891 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9372744262 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9366999644 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008220 0.000002 -0.012110 Rot= 1.000000 0.000000 -0.000077 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351099349 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008672 0.000000005 0.000251576 2 8 0.004609488 0.000000135 -0.003464200 3 1 -0.004697545 -0.000000069 0.003374784 4 1 0.000096729 -0.000000071 -0.000162160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697545 RMS 0.002359434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294081 RMS 0.002103123 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 244 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13756 R2 0.02416 0.05537 R3 0.32847 0.10238 1.58922 R4 0.00395 -0.00492 -0.00721 0.55423 A1 0.04918 -0.00643 0.09809 0.01623 0.10808 A2 -0.07069 0.01622 -0.31808 -0.00665 -0.04057 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12224 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01819 0.02529 0.09990 0.55482 1.59895 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45775986D-05 EMin= 1.81883612D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02217069 RMS(Int)= 0.00030062 Iteration 2 RMS(Cart)= 0.00028921 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002371 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.85191 -0.00103 0.00000 0.00000 0.00000 18.85191 R2 17.75556 0.00077 0.00000 0.04263 0.04267 17.79823 R3 1.83187 -0.00529 0.00000 -0.01106 -0.01103 1.82084 R4 1.82082 0.00002 0.00000 -0.00002 -0.00002 1.82080 A1 1.82730 -0.00034 0.00000 0.00005 0.00005 1.82735 A2 2.17169 0.00108 0.00000 -0.02497 -0.02491 2.14677 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040305 0.001800 NO RMS Displacement 0.022120 0.001200 NO Predicted change in Energy=-3.236446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.018486 0.000103 -5.757645 2 8 0 -0.306532 -0.000067 4.214195 3 1 0 0.473063 -0.000062 3.647936 4 1 0 -1.052062 0.000025 3.603812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 9.976000 0.000000 3 H 9.418417 0.963545 0.000000 4 H 9.418342 0.963526 1.525763 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.8120203 0.5561917 0.5554746 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9646710821 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9640966210 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007837 -0.000002 -0.001432 Rot= 1.000000 -0.000000 0.000078 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351131871 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007246 0.000000006 0.000251386 2 8 0.000023359 0.000000170 -0.000262005 3 1 -0.000015533 -0.000000088 0.000010750 4 1 -0.000000580 -0.000000088 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262005 RMS 0.000105197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197110 RMS 0.000084903 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 244 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5187D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13759 R2 0.02416 0.05535 R3 0.32862 0.10238 1.59007 R4 0.00394 -0.00492 -0.00723 0.55423 A1 0.04919 -0.00643 0.09814 0.01623 0.10808 A2 -0.07073 0.01622 -0.31826 -0.00665 -0.04058 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12228 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01827 0.02529 0.09995 0.55482 1.60804 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82703377D-02 Quartic linear search produced a step of 0.00282. Iteration 1 RMS(Cart)= 0.00005046 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.85191 -0.00020 0.00000 0.00000 0.00000 18.85191 R2 17.79823 -0.00005 0.00012 -0.00001 0.00011 17.79834 R3 1.82084 -0.00005 -0.00003 -0.00000 -0.00003 1.82080 R4 1.82080 0.00000 -0.00000 0.00000 0.00000 1.82080 A1 1.82735 0.00000 0.00000 0.00002 0.00002 1.82736 A2 2.14677 -0.00008 -0.00007 0.00001 -0.00006 2.14671 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.005856D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.976 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.4184 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6992 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0011 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266239 RMS(Int)= 0.01085558 Iteration 2 RMS(Cart)= 0.00012919 RMS(Int)= 0.01085474 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085474 Iteration 1 RMS(Cart)= 0.00511726 RMS(Int)= 0.00245523 Iteration 2 RMS(Cart)= 0.00115744 RMS(Int)= 0.00266167 Iteration 3 RMS(Cart)= 0.00026205 RMS(Int)= 0.00275980 Iteration 4 RMS(Cart)= 0.00005935 RMS(Int)= 0.00278424 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00278989 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279117 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014080 0.000103 -5.780698 2 8 0 -0.300006 -0.000065 4.223217 3 1 0 0.470236 -0.000063 3.634640 4 1 0 -1.060166 0.000024 3.631139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.008000 0.000000 3 H 9.427786 0.969379 0.000000 4 H 9.469792 0.963535 1.530407 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.4086281 0.5526376 0.5519256 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9216700023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9210955529 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008217 0.000002 -0.012111 Rot= 1.000000 0.000000 -0.000078 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351084226 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008582 0.000000005 0.000249018 2 8 0.004609545 0.000000137 -0.003460988 3 1 -0.004697544 -0.000000072 0.003374251 4 1 0.000096580 -0.000000071 -0.000162281 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697544 RMS 0.002358965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005293533 RMS 0.002102853 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 245 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13759 R2 0.02416 0.05535 R3 0.32862 0.10238 1.59007 R4 0.00394 -0.00492 -0.00723 0.55423 A1 0.04919 -0.00643 0.09814 0.01623 0.10808 A2 -0.07073 0.01622 -0.31826 -0.00665 -0.04058 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12228 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01818 0.02529 0.09991 0.55482 1.59984 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45633629D-05 EMin= 1.81790820D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02217787 RMS(Int)= 0.00030086 Iteration 2 RMS(Cart)= 0.00028945 RMS(Int)= 0.00002373 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002373 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.91238 -0.00103 0.00000 0.00000 0.00000 18.91238 R2 17.81593 0.00077 0.00000 0.04264 0.04268 17.85861 R3 1.83186 -0.00529 0.00000 -0.01106 -0.01103 1.82083 R4 1.82082 0.00002 0.00000 -0.00002 -0.00002 1.82079 A1 1.82737 -0.00034 0.00000 0.00005 0.00005 1.82741 A2 2.17190 0.00108 0.00000 -0.02497 -0.02492 2.14698 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040319 0.001800 NO RMS Displacement 0.022127 0.001200 NO Predicted change in Energy=-3.235744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.017786 0.000103 -5.781649 2 8 0 -0.306779 -0.000067 4.222177 3 1 0 0.472854 -0.000062 3.655975 4 1 0 -1.052305 0.000025 3.611794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.008000 0.000000 3 H 9.450370 0.963542 0.000000 4 H 9.450238 0.963523 1.525798 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7922350 0.5526193 0.5519113 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9490642064 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9484897577 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007836 -0.000002 -0.001432 Rot= 1.000000 -0.000000 0.000079 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351116740 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007164 0.000000006 0.000248829 2 8 0.000023437 0.000000170 -0.000259508 3 1 -0.000015694 -0.000000088 0.000010815 4 1 -0.000000580 -0.000000088 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259508 RMS 0.000104173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195133 RMS 0.000084062 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 245 out of 251 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= -3.25D-05 DEPred=-3.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5191D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13762 R2 0.02416 0.05533 R3 0.32877 0.10237 1.59090 R4 0.00394 -0.00492 -0.00724 0.55423 A1 0.04920 -0.00643 0.09819 0.01623 0.10808 A2 -0.07076 0.01622 -0.31843 -0.00664 -0.04059 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12231 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01826 0.02529 0.09995 0.55482 1.60890 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82613457D-02 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.00005027 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.91238 -0.00020 0.00000 0.00000 0.00000 18.91238 R2 17.85861 -0.00005 0.00012 -0.00001 0.00011 17.85872 R3 1.82083 -0.00005 -0.00003 -0.00000 -0.00003 1.82080 R4 1.82079 0.00000 -0.00000 0.00000 0.00000 1.82079 A1 1.82741 0.00000 0.00000 0.00002 0.00002 1.82743 A2 2.14698 -0.00008 -0.00007 0.00001 -0.00006 2.14691 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.024252D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.008 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.4504 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.7031 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0127 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266404 RMS(Int)= 0.01085536 Iteration 2 RMS(Cart)= 0.00012923 RMS(Int)= 0.01085452 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085452 Iteration 1 RMS(Cart)= 0.00511744 RMS(Int)= 0.00245509 Iteration 2 RMS(Cart)= 0.00115744 RMS(Int)= 0.00266151 Iteration 3 RMS(Cart)= 0.00026204 RMS(Int)= 0.00275962 Iteration 4 RMS(Cart)= 0.00005934 RMS(Int)= 0.00278406 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00278970 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279099 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.013392 0.000104 -5.804702 2 8 0 -0.300248 -0.000065 4.231199 3 1 0 0.470030 -0.000063 3.642675 4 1 0 -1.060407 0.000024 3.639125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.040000 0.000000 3 H 9.459738 0.969375 0.000000 4 H 9.501690 0.963532 1.530441 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.3888674 0.5490993 0.5483964 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9061663708 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9055919335 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008215 0.000002 -0.012111 Rot= 1.000000 0.000000 -0.000078 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351069257 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008493 0.000000005 0.000246489 2 8 0.004609588 0.000000140 -0.003457756 3 1 -0.004697530 -0.000000074 0.003373670 4 1 0.000096434 -0.000000071 -0.000162403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697530 RMS 0.002358483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292963 RMS 0.002102573 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 246 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13762 R2 0.02416 0.05533 R3 0.32877 0.10237 1.59090 R4 0.00394 -0.00492 -0.00724 0.55423 A1 0.04920 -0.00643 0.09819 0.01623 0.10808 A2 -0.07076 0.01622 -0.31843 -0.00664 -0.04059 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12231 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01817 0.02529 0.09991 0.55482 1.60070 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45480902D-05 EMin= 1.81701322D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02218453 RMS(Int)= 0.00030108 Iteration 2 RMS(Cart)= 0.00028968 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002376 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.97285 -0.00102 0.00000 0.00000 0.00000 18.97285 R2 17.87631 0.00077 0.00000 0.04265 0.04269 17.91900 R3 1.83185 -0.00529 0.00000 -0.01105 -0.01103 1.82082 R4 1.82081 0.00002 0.00000 -0.00002 -0.00002 1.82079 A1 1.82744 -0.00034 0.00000 0.00005 0.00005 1.82748 A2 2.17210 0.00108 0.00000 -0.02498 -0.02492 2.14717 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040332 0.001800 NO RMS Displacement 0.022133 0.001200 NO Predicted change in Energy=-3.234988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.017087 0.000104 -5.805653 2 8 0 -0.307028 -0.000068 4.230159 3 1 0 0.472645 -0.000061 3.664018 4 1 0 -1.052546 0.000025 3.619773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.040000 0.000000 3 H 9.482326 0.963538 0.000000 4 H 9.482132 0.963519 1.525833 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7726465 0.5490811 0.5483821 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9335578689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9329834322 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007836 -0.000002 -0.001431 Rot= 1.000000 -0.000000 0.000079 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351101764 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007082 0.000000006 0.000246300 2 8 0.000023528 0.000000171 -0.000257042 3 1 -0.000015867 -0.000000088 0.000010884 4 1 -0.000000579 -0.000000089 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257042 RMS 0.000103162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193176 RMS 0.000083230 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 246 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.3498D-01 1.5194D-01 Trust test= 1.00D+00 RLast= 5.06D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13764 R2 0.02415 0.05531 R3 0.32891 0.10236 1.59169 R4 0.00394 -0.00492 -0.00726 0.55423 A1 0.04921 -0.00643 0.09824 0.01623 0.10809 A2 -0.07078 0.01622 -0.31859 -0.00664 -0.04060 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12234 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01825 0.02529 0.09995 0.55482 1.60974 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82527044D-02 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.00005007 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.97285 -0.00019 0.00000 0.00000 0.00000 18.97285 R2 17.91900 -0.00005 0.00012 -0.00001 0.00011 17.91911 R3 1.82082 -0.00005 -0.00003 -0.00000 -0.00003 1.82079 R4 1.82079 0.00000 -0.00000 0.00000 0.00000 1.82079 A1 1.82748 0.00000 0.00000 0.00002 0.00002 1.82750 A2 2.14717 -0.00008 -0.00007 0.00001 -0.00006 2.14711 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.042986D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.04 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.4823 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.707 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0239 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266569 RMS(Int)= 0.01085513 Iteration 2 RMS(Cart)= 0.00012927 RMS(Int)= 0.01085429 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085429 Iteration 1 RMS(Cart)= 0.00511761 RMS(Int)= 0.00245493 Iteration 2 RMS(Cart)= 0.00115743 RMS(Int)= 0.00266133 Iteration 3 RMS(Cart)= 0.00026203 RMS(Int)= 0.00275944 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00278387 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00278951 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279079 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.012705 0.000104 -5.828706 2 8 0 -0.300491 -0.000065 4.239182 3 1 0 0.469825 -0.000063 3.650714 4 1 0 -1.060646 0.000024 3.647107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.072000 0.000000 3 H 9.491693 0.969371 0.000000 4 H 9.533584 0.963529 1.530475 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.3692628 0.5455948 0.5449008 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8907625317 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8901881062 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008212 0.000002 -0.012111 Rot= 1.000000 0.000000 -0.000079 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351054440 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008407 0.000000005 0.000243991 2 8 0.004609619 0.000000143 -0.003454512 3 1 -0.004697503 -0.000000077 0.003373046 4 1 0.000096291 -0.000000071 -0.000162525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697503 RMS 0.002357992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292371 RMS 0.002102285 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 247 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13764 R2 0.02415 0.05531 R3 0.32891 0.10236 1.59169 R4 0.00394 -0.00492 -0.00726 0.55423 A1 0.04921 -0.00643 0.09824 0.01623 0.10809 A2 -0.07078 0.01622 -0.31859 -0.00664 -0.04060 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12234 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01816 0.02529 0.09991 0.55482 1.60153 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45318914D-05 EMin= 1.81615338D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02219067 RMS(Int)= 0.00030129 Iteration 2 RMS(Cart)= 0.00028989 RMS(Int)= 0.00002377 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002377 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.03332 -0.00102 0.00000 0.00000 0.00000 19.03332 R2 17.93670 0.00077 0.00000 0.04266 0.04269 17.97939 R3 1.83185 -0.00529 0.00000 -0.01105 -0.01103 1.82082 R4 1.82081 0.00002 0.00000 -0.00002 -0.00002 1.82078 A1 1.82750 -0.00034 0.00000 0.00005 0.00005 1.82755 A2 2.17229 0.00108 0.00000 -0.02499 -0.02493 2.14736 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040344 0.001800 NO RMS Displacement 0.022139 0.001200 NO Predicted change in Energy=-3.234186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.016389 0.000104 -5.829657 2 8 0 -0.307278 -0.000068 4.238142 3 1 0 0.472437 -0.000061 3.672064 4 1 0 -1.052786 0.000025 3.627748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.072000 0.000000 3 H 9.514286 0.963535 0.000000 4 H 9.514022 0.963516 1.525867 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7532607 0.5455768 0.5448867 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9181510989 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9175766741 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007835 -0.000002 -0.001431 Rot= 1.000000 -0.000000 0.000080 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351086939 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000007003 0.000000006 0.000243803 2 8 0.000023629 0.000000171 -0.000254611 3 1 -0.000016049 -0.000000088 0.000010955 4 1 -0.000000577 -0.000000089 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254611 RMS 0.000102165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191245 RMS 0.000082410 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 247 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5196D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13767 R2 0.02415 0.05529 R3 0.32904 0.10236 1.59246 R4 0.00394 -0.00492 -0.00728 0.55423 A1 0.04922 -0.00643 0.09829 0.01622 0.10809 A2 -0.07081 0.01621 -0.31875 -0.00664 -0.04061 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12238 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.02529 0.09995 0.55482 1.61054 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82444292D-02 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.03332 -0.00019 0.00000 0.00000 0.00000 19.03332 R2 17.97939 -0.00005 0.00012 -0.00001 0.00011 17.97951 R3 1.82082 -0.00005 -0.00003 -0.00000 -0.00003 1.82079 R4 1.82078 0.00000 -0.00000 0.00000 0.00000 1.82078 A1 1.82755 0.00000 0.00000 0.00002 0.00002 1.82756 A2 2.14736 -0.00007 -0.00007 0.00001 -0.00006 2.14730 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.062079D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.072 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.5143 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.7108 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0348 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266733 RMS(Int)= 0.01085489 Iteration 2 RMS(Cart)= 0.00012931 RMS(Int)= 0.01085405 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.01085405 Iteration 1 RMS(Cart)= 0.00511777 RMS(Int)= 0.00245477 Iteration 2 RMS(Cart)= 0.00115741 RMS(Int)= 0.00266115 Iteration 3 RMS(Cart)= 0.00026202 RMS(Int)= 0.00275924 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00278367 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00278931 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279059 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.012018 0.000104 -5.852710 2 8 0 -0.300735 -0.000066 4.247164 3 1 0 0.469621 -0.000063 3.658756 4 1 0 -1.060884 0.000024 3.655086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.104000 0.000000 3 H 9.523653 0.969367 0.000000 4 H 9.565475 0.963526 1.530509 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.3498257 0.5421238 0.5414385 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8754574963 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8748830824 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008210 0.000002 -0.012112 Rot= 1.000000 0.000000 -0.000079 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351039774 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008323 0.000000005 0.000241529 2 8 0.004609636 0.000000145 -0.003451266 3 1 -0.004697463 -0.000000079 0.003372384 4 1 0.000096149 -0.000000071 -0.000162647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697463 RMS 0.002357492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291760 RMS 0.002101989 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 248 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13767 R2 0.02415 0.05529 R3 0.32904 0.10236 1.59246 R4 0.00394 -0.00492 -0.00728 0.55423 A1 0.04922 -0.00643 0.09829 0.01622 0.10809 A2 -0.07081 0.01621 -0.31875 -0.00664 -0.04061 A3 -0.00327 -0.00151 -0.00352 0.00083 0.00055 A2 A3 A2 0.12238 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01815 0.02529 0.09991 0.55482 1.60234 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45148649D-05 EMin= 1.81533020D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02219629 RMS(Int)= 0.00030149 Iteration 2 RMS(Cart)= 0.00029010 RMS(Int)= 0.00002379 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002379 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.09379 -0.00102 0.00000 0.00000 0.00000 19.09379 R2 17.99710 0.00078 0.00000 0.04266 0.04270 18.03980 R3 1.83184 -0.00529 0.00000 -0.01105 -0.01103 1.82081 R4 1.82080 0.00002 0.00000 -0.00002 -0.00002 1.82078 A1 1.82757 -0.00034 0.00000 0.00004 0.00004 1.82761 A2 2.17248 0.00108 0.00000 -0.02499 -0.02494 2.14755 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.040356 0.001800 NO RMS Displacement 0.022145 0.001200 NO Predicted change in Energy=-3.233343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.015691 0.000104 -5.853660 2 8 0 -0.307529 -0.000068 4.246124 3 1 0 0.472230 -0.000061 3.680112 4 1 0 -1.053026 0.000025 3.635721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.104000 0.000000 3 H 9.546249 0.963532 0.000000 4 H 9.545911 0.963513 1.525901 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7340828 0.5421059 0.5414245 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.9028429356 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.9022685223 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007834 -0.000002 -0.001430 Rot= 1.000000 -0.000000 0.000080 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351072265 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000006925 0.000000006 0.000241343 2 8 0.000023738 0.000000172 -0.000252217 3 1 -0.000016237 -0.000000089 0.000011029 4 1 -0.000000575 -0.000000089 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252217 RMS 0.000101183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189342 RMS 0.000081602 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 248 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5199D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13769 R2 0.02415 0.05528 R3 0.32917 0.10236 1.59320 R4 0.00393 -0.00491 -0.00729 0.55423 A1 0.04923 -0.00643 0.09833 0.01622 0.10809 A2 -0.07084 0.01621 -0.31890 -0.00663 -0.04062 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12241 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.02529 0.09995 0.55482 1.61132 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82365258D-02 Quartic linear search produced a step of 0.00284. Iteration 1 RMS(Cart)= 0.00004962 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.09379 -0.00019 0.00000 0.00000 0.00000 19.09379 R2 18.03980 -0.00005 0.00012 -0.00001 0.00011 18.03991 R3 1.82081 -0.00005 -0.00003 -0.00000 -0.00003 1.82078 R4 1.82078 0.00000 -0.00000 0.00000 0.00000 1.82078 A1 1.82761 0.00000 0.00000 0.00002 0.00002 1.82763 A2 2.14755 -0.00007 -0.00007 0.00001 -0.00006 2.14749 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.081837D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.104 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.5462 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.7146 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0455 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02266897 RMS(Int)= 0.01085464 Iteration 2 RMS(Cart)= 0.00012935 RMS(Int)= 0.01085380 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.01085380 Iteration 1 RMS(Cart)= 0.00511792 RMS(Int)= 0.00245460 Iteration 2 RMS(Cart)= 0.00115740 RMS(Int)= 0.00266097 Iteration 3 RMS(Cart)= 0.00026200 RMS(Int)= 0.00275904 Iteration 4 RMS(Cart)= 0.00005932 RMS(Int)= 0.00278346 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00278910 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279038 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.011332 0.000105 -5.876713 2 8 0 -0.300981 -0.000066 4.255147 3 1 0 0.469417 -0.000063 3.666801 4 1 0 -1.061121 0.000024 3.663063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.136000 0.000000 3 H 9.555615 0.969363 0.000000 4 H 9.597364 0.963522 1.530543 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.3305668 0.5386858 0.5380091 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8602502908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8596758881 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008208 0.000002 -0.012112 Rot= 1.000000 0.000000 -0.000080 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351025256 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008241 0.000000005 0.000239107 2 8 0.004609641 0.000000148 -0.003448028 3 1 -0.004697410 -0.000000082 0.003371689 4 1 0.000096010 -0.000000071 -0.000162768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697410 RMS 0.002356986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291133 RMS 0.002101686 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 249 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13769 R2 0.02415 0.05528 R3 0.32917 0.10236 1.59320 R4 0.00393 -0.00491 -0.00729 0.55423 A1 0.04923 -0.00643 0.09833 0.01622 0.10809 A2 -0.07084 0.01621 -0.31890 -0.00663 -0.04062 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12241 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01815 0.02529 0.09991 0.55482 1.60311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44971111D-05 EMin= 1.81454423D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02220142 RMS(Int)= 0.00030167 Iteration 2 RMS(Cart)= 0.00029028 RMS(Int)= 0.00002381 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002381 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.15426 -0.00102 0.00000 0.00000 0.00000 19.15426 R2 18.05750 0.00078 0.00000 0.04267 0.04271 18.10020 R3 1.83183 -0.00529 0.00000 -0.01105 -0.01102 1.82081 R4 1.82079 0.00002 0.00000 -0.00002 -0.00002 1.82077 A1 1.82764 -0.00034 0.00000 0.00004 0.00004 1.82768 A2 2.17267 0.00108 0.00000 -0.02500 -0.02494 2.14773 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040367 0.001800 NO RMS Displacement 0.022150 0.001200 NO Predicted change in Energy=-3.232462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014994 0.000105 -5.877663 2 8 0 -0.307781 -0.000069 4.254107 3 1 0 0.472023 -0.000061 3.688162 4 1 0 -1.053264 0.000025 3.643691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.136000 0.000000 3 H 9.578214 0.963529 0.000000 4 H 9.577797 0.963510 1.525935 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.7151177 0.5386681 0.5379952 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8876324364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8870580344 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007833 -0.000002 -0.001430 Rot= 1.000000 -0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351057738 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000006850 0.000000006 0.000238922 2 8 0.000023852 0.000000172 -0.000249863 3 1 -0.000016429 -0.000000089 0.000011103 4 1 -0.000000573 -0.000000089 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249863 RMS 0.000100218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187470 RMS 0.000080808 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 249 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5201D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13771 R2 0.02415 0.05526 R3 0.32929 0.10235 1.59390 R4 0.00393 -0.00491 -0.00731 0.55423 A1 0.04923 -0.00643 0.09837 0.01622 0.10810 A2 -0.07086 0.01621 -0.31904 -0.00663 -0.04063 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12243 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.02529 0.09995 0.55482 1.61206 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82289948D-02 Quartic linear search produced a step of 0.00284. Iteration 1 RMS(Cart)= 0.00004940 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.15426 -0.00019 0.00000 0.00000 0.00000 19.15426 R2 18.10020 -0.00005 0.00012 -0.00001 0.00011 18.10031 R3 1.82081 -0.00005 -0.00003 -0.00000 -0.00003 1.82077 R4 1.82077 0.00000 -0.00000 0.00000 0.00000 1.82077 A1 1.82768 0.00000 0.00000 0.00002 0.00002 1.82770 A2 2.14773 -0.00007 -0.00007 0.00001 -0.00006 2.14767 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.102057D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.136 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.5782 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.7183 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.0558 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02267059 RMS(Int)= 0.01085439 Iteration 2 RMS(Cart)= 0.00012939 RMS(Int)= 0.01085355 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.01085355 Iteration 1 RMS(Cart)= 0.00511807 RMS(Int)= 0.00245443 Iteration 2 RMS(Cart)= 0.00115738 RMS(Int)= 0.00266077 Iteration 3 RMS(Cart)= 0.00026198 RMS(Int)= 0.00275884 Iteration 4 RMS(Cart)= 0.00005932 RMS(Int)= 0.00278325 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00278889 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00279017 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.010646 0.000105 -5.900717 2 8 0 -0.301228 -0.000066 4.263130 3 1 0 0.469214 -0.000063 3.674847 4 1 0 -1.061357 0.000024 3.671037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.168000 0.000000 3 H 9.587580 0.969359 0.000000 4 H 9.629251 0.963519 1.530576 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.3114960 0.5352804 0.5346122 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8451399537 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8445655621 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008206 0.000002 -0.012112 Rot= 1.000000 0.000000 -0.000080 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351010884 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008162 0.000000005 0.000236726 2 8 0.004609634 0.000000151 -0.003444804 3 1 -0.004697344 -0.000000085 0.003370966 4 1 0.000095873 -0.000000071 -0.000162888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697344 RMS 0.002356475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005290493 RMS 0.002101378 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 250 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13771 R2 0.02415 0.05526 R3 0.32929 0.10235 1.59390 R4 0.00393 -0.00491 -0.00731 0.55423 A1 0.04923 -0.00643 0.09837 0.01622 0.10810 A2 -0.07086 0.01621 -0.31904 -0.00663 -0.04063 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12243 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01814 0.02529 0.09991 0.55482 1.60385 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44787452D-05 EMin= 1.81379547D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02220607 RMS(Int)= 0.00030184 Iteration 2 RMS(Cart)= 0.00029046 RMS(Int)= 0.00002382 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002382 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.21473 -0.00102 0.00000 0.00000 0.00000 19.21473 R2 18.11790 0.00078 0.00000 0.04267 0.04271 18.16061 R3 1.83182 -0.00529 0.00000 -0.01105 -0.01102 1.82080 R4 1.82079 0.00002 0.00000 -0.00002 -0.00002 1.82076 A1 1.82770 -0.00034 0.00000 0.00004 0.00004 1.82774 A2 2.17285 0.00108 0.00000 -0.02500 -0.02494 2.14791 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040376 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy=-3.231550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014297 0.000105 -5.901666 2 8 0 -0.308034 -0.000069 4.262090 3 1 0 0.471816 -0.000061 3.696213 4 1 0 -1.053501 0.000025 3.651660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.168000 0.000000 3 H 9.610182 0.963526 0.000000 4 H 9.609682 0.963507 1.525968 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.6963712 0.5352628 0.5345984 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8725186725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8719442815 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007831 -0.000002 -0.001430 Rot= 1.000000 -0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351043356 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000006778 0.000000006 0.000236543 2 8 0.000023969 0.000000173 -0.000247551 3 1 -0.000016621 -0.000000089 0.000011178 4 1 -0.000000569 -0.000000090 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247551 RMS 0.000099271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185630 RMS 0.000080028 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 250 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5203D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13773 R2 0.02414 0.05524 R3 0.32940 0.10235 1.59457 R4 0.00393 -0.00491 -0.00732 0.55423 A1 0.04924 -0.00643 0.09841 0.01622 0.10810 A2 -0.07089 0.01621 -0.31918 -0.00663 -0.04063 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12246 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.02529 0.09995 0.55482 1.61277 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82218350D-02 Quartic linear search produced a step of 0.00284. Iteration 1 RMS(Cart)= 0.00004917 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.21473 -0.00019 0.00000 0.00000 0.00000 19.21474 R2 18.16061 -0.00005 0.00012 -0.00001 0.00011 18.16072 R3 1.82080 -0.00005 -0.00003 -0.00000 -0.00003 1.82077 R4 1.82076 0.00000 -0.00000 0.00000 0.00000 1.82076 A1 1.82774 0.00000 0.00000 0.00002 0.00002 1.82776 A2 2.14791 -0.00007 -0.00007 0.00001 -0.00006 2.14785 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.122441D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.168 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.6102 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.722 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.066 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02267221 RMS(Int)= 0.01085413 Iteration 2 RMS(Cart)= 0.00012943 RMS(Int)= 0.01085329 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.01085329 Iteration 1 RMS(Cart)= 0.00511820 RMS(Int)= 0.00245426 Iteration 2 RMS(Cart)= 0.00115735 RMS(Int)= 0.00266058 Iteration 3 RMS(Cart)= 0.00026197 RMS(Int)= 0.00275863 Iteration 4 RMS(Cart)= 0.00005931 RMS(Int)= 0.00278304 Iteration 5 RMS(Cart)= 0.00001343 RMS(Int)= 0.00278867 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00278995 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00279024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.009960 0.000105 -5.924720 2 8 0 -0.301476 -0.000067 4.271113 3 1 0 0.469011 -0.000063 3.682895 4 1 0 -1.061592 0.000024 3.679009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.200000 0.000000 3 H 9.619547 0.969356 0.000000 4 H 9.661136 0.963516 1.530608 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 428.2926207 0.5319071 0.5312474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8301255357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8295511548 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= 0.008204 0.000002 -0.012112 Rot= 1.000000 0.000000 -0.000080 -0.000000 Ang= 0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.350996654 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000008086 0.000000005 0.000234390 2 8 0.004609616 0.000000154 -0.003441604 3 1 -0.004697267 -0.000000087 0.003370220 4 1 0.000095738 -0.000000072 -0.000163006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697267 RMS 0.002355961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005289841 RMS 0.002101066 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 251 out of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13773 R2 0.02414 0.05524 R3 0.32940 0.10235 1.59457 R4 0.00393 -0.00491 -0.00732 0.55423 A1 0.04924 -0.00643 0.09841 0.01622 0.10810 A2 -0.07089 0.01621 -0.31918 -0.00663 -0.04063 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12246 A3 -0.00104 0.02530 ITU= 0 Eigenvalues --- 0.01813 0.02529 0.09991 0.55482 1.60456 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44598382D-05 EMin= 1.81308380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02221025 RMS(Int)= 0.00030199 Iteration 2 RMS(Cart)= 0.00029062 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002383 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.27521 -0.00101 0.00000 0.00000 0.00000 19.27521 R2 18.17831 0.00078 0.00000 0.04268 0.04272 18.22103 R3 1.83182 -0.00529 0.00000 -0.01104 -0.01102 1.82080 R4 1.82078 0.00002 0.00000 -0.00002 -0.00002 1.82076 A1 1.82777 -0.00034 0.00000 0.00004 0.00004 1.82781 A2 2.17303 0.00108 0.00000 -0.02500 -0.02495 2.14808 A3 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.040385 0.001800 NO RMS Displacement 0.022158 0.001200 NO Predicted change in Energy=-3.230611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.013600 0.000105 -5.925669 2 8 0 -0.308288 -0.000069 4.270073 3 1 0 0.471610 -0.000061 3.704266 4 1 0 -1.053738 0.000025 3.659627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.200000 0.000000 3 H 9.642152 0.963523 0.000000 4 H 9.641566 0.963504 1.526001 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.6778428 0.5318897 0.5312337 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 13.8575007172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 13.8569263370 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395388/Gau-3734366.chk" B after Tr= -0.007830 -0.000002 -0.001429 Rot= 1.000000 -0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 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) = -176.351029117 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000006708 0.000000006 0.000234209 2 8 0.000024088 0.000000173 -0.000245283 3 1 -0.000016814 -0.000000089 0.000011252 4 1 -0.000000566 -0.000000090 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245283 RMS 0.000098342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183826 RMS 0.000079263 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 251 out of 251 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= -3.25D-05 DEPred=-3.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 3.3498D-01 1.5204D-01 Trust test= 1.00D+00 RLast= 5.07D-02 DXMaxT set to 1.99D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13775 R2 0.02414 0.05523 R3 0.32951 0.10235 1.59521 R4 0.00393 -0.00491 -0.00734 0.55423 A1 0.04925 -0.00643 0.09845 0.01622 0.10810 A2 -0.07091 0.01621 -0.31930 -0.00662 -0.04064 A3 -0.00327 -0.00151 -0.00353 0.00083 0.00055 A2 A3 A2 0.12248 A3 -0.00104 0.02530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.02529 0.09995 0.55482 1.61345 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82150343D-02 Quartic linear search produced a step of 0.00285. Iteration 1 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 19.27521 -0.00018 0.00000 0.00000 0.00000 19.27521 R2 18.22103 -0.00005 0.00012 -0.00001 0.00011 18.22114 R3 1.82080 -0.00005 -0.00003 -0.00000 -0.00003 1.82076 R4 1.82076 0.00000 -0.00000 0.00000 0.00000 1.82076 A1 1.82781 0.00000 0.00000 0.00002 0.00002 1.82782 A2 2.14808 -0.00007 -0.00007 0.00001 -0.00006 2.14802 A3 3.14152 0.00000 -0.00000 0.00001 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.143355D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 10.2 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.6422 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.7257 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 123.076 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -176.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.384962 -0.388030 -0.390434 -0.392262 -0.393600 R1 2.200000 2.232000 2.264000 2.296000 2.328000 R2 1.133895 1.158436 1.186172 1.216329 1.249227 R3 1.066210 1.073788 1.078160 1.080134 1.079398 R4 0.960893 0.961091 0.961068 0.961165 0.961225 A1 106.316429 105.519237 105.032619 104.463780 103.965541 A2 178.881397 178.376478 178.034707 177.692424 177.337243 A3 180.000000 179.989714 180.064542 180.006143 180.003651 6 7 8 9 10 Eigenvalues -- -0.394526 -0.395105 -0.395391 -0.395438 -0.395294 R1 2.360000 2.392000 2.424000 2.455999 2.488000 R2 1.283974 1.319701 1.356320 1.394132 1.431238 R3 1.076840 1.073321 1.068936 1.063335 1.058611 R4 0.961278 0.961327 0.961376 0.961434 0.961461 A1 103.524937 103.145903 102.821925 102.462829 102.306651 A2 176.979484 176.632638 176.285376 176.004403 175.533150 A3 180.006046 180.010487 180.013679 179.857598 179.995944 11 12 13 14 15 Eigenvalues -- -0.394996 -0.394576 -0.394057 -0.393460 -0.392800 R1 2.520000 2.552000 2.584000 2.616000 2.648000 R2 1.467525 1.506320 1.542241 1.580519 1.615965 R3 1.054648 1.048264 1.044713 1.038934 1.035906 R4 0.961491 0.961546 0.961572 0.961637 0.961659 A1 102.095428 101.945091 101.780847 101.691205 101.555971 A2 175.177937 174.760928 174.419525 173.985724 173.653605 A3 179.934215 179.996400 179.960293 179.997889 179.974515 16 17 18 19 20 Eigenvalues -- -0.392091 -0.391345 -0.390570 -0.389774 -0.388962 R1 2.680000 2.712000 2.744000 2.776000 2.808000 R2 1.654843 1.690639 1.726522 1.762147 1.797588 R3 1.029614 1.026371 1.023066 1.020040 1.017227 R4 0.961729 0.961778 0.961824 0.961873 0.961921 A1 101.520200 101.446851 101.390827 101.350141 101.316876 A2 173.208394 172.821623 172.441336 172.068163 171.698633 A3 179.998419 179.999780 179.998597 179.998778 179.998837 21 22 23 24 25 Eigenvalues -- -0.388141 -0.387315 -0.386488 -0.385663 -0.384844 R1 2.840000 2.872000 2.904000 2.936000 2.967999 R2 1.832870 1.868007 1.903008 1.937898 1.972703 R3 1.014599 1.012146 1.009855 1.007707 1.005679 R4 0.961969 0.962016 0.962061 0.962106 0.962150 A1 101.291570 101.273391 101.261197 101.254170 101.251659 A2 171.331559 170.966782 170.604357 170.242788 169.879804 A3 179.998873 179.998917 179.998964 179.998974 179.998958 26 27 28 29 30 Eigenvalues -- -0.384032 -0.383231 -0.382441 -0.381664 -0.380901 R1 2.999999 3.031999 3.063999 3.095999 3.127999 R2 2.007431 2.042080 2.076654 2.111171 2.145649 R3 1.003763 1.001961 1.000267 0.998665 0.997143 R4 0.962193 0.962235 0.962276 0.962317 0.962356 A1 101.253091 101.257974 101.265879 101.276402 101.289169 A2 169.514760 169.149003 168.783556 168.417321 168.048328 A3 179.998966 179.999015 179.999065 179.999073 179.999053 31 32 33 34 35 Eigenvalues -- -0.380153 -0.379420 -0.378703 -0.378003 -0.377318 R1 3.159999 3.191999 3.223999 3.255999 3.287999 R2 2.180090 2.214485 2.248835 2.283154 2.317464 R3 0.995699 0.994339 0.993058 0.991844 0.990685 R4 0.962395 0.962432 0.962470 0.962506 0.962542 A1 101.303861 101.320244 101.338152 101.357348 101.377516 A2 167.676269 167.303053 166.930434 166.557463 166.180904 A3 179.999055 179.999105 179.999164 179.999174 179.999124 36 37 38 39 40 Eigenvalues -- -0.376650 -0.375999 -0.375365 -0.374747 -0.374145 R1 3.319999 3.351999 3.384000 3.416000 3.448000 R2 2.351779 2.386094 2.420402 2.454702 2.489011 R3 0.989576 0.988521 0.987524 0.986577 0.985670 R4 0.962577 0.962612 0.962647 0.962681 0.962714 A1 101.398396 101.419894 101.442069 101.464933 101.488268 A2 165.798162 165.409569 165.017824 164.624791 164.228891 A3 179.999064 179.999056 179.999109 179.999158 179.999158 41 42 43 44 45 Eigenvalues -- -0.373560 -0.372991 -0.372438 -0.371902 -0.371381 R1 3.480000 3.512000 3.544000 3.576000 3.608000 R2 2.523353 2.557743 2.592181 2.626660 2.661174 R3 0.984796 0.983953 0.983149 0.982384 0.981657 R4 0.962746 0.962778 0.962811 0.962843 0.962876 A1 101.511701 101.534930 101.557895 101.580755 101.603660 A2 163.825962 163.412241 162.987073 162.552894 162.112634 A3 179.999088 179.998995 179.998948 179.998976 179.999046 46 47 48 49 50 Eigenvalues -- -0.370875 -0.370385 -0.369909 -0.369448 -0.369001 R1 3.640000 3.672000 3.704000 3.736000 3.768000 R2 2.695729 2.730342 2.765030 2.799800 2.834649 R3 0.980959 0.980286 0.979637 0.979013 0.978419 R4 0.962908 0.962940 0.962972 0.963004 0.963037 A1 101.626566 101.649277 101.671605 101.693474 101.714999 A2 161.666920 161.213553 160.749476 160.273061 159.785324 A3 179.999096 179.999090 179.999045 179.999008 179.999017 51 52 53 54 55 Eigenvalues -- -0.368568 -0.368148 -0.367740 -0.367345 -0.366961 R1 3.800000 3.832000 3.864000 3.896000 3.928000 R2 2.869565 2.904537 2.939561 2.974646 3.009806 R3 0.977856 0.977321 0.976809 0.976315 0.975838 R4 0.963070 0.963102 0.963135 0.963167 0.963199 A1 101.736436 101.758009 101.779778 101.801630 101.823409 A2 159.289541 158.789383 158.286902 157.781554 157.270956 A3 179.999084 179.999182 179.999271 179.999319 179.999324 56 57 58 59 60 Eigenvalues -- -0.366590 -0.366230 -0.365880 -0.365541 -0.365211 R1 3.960000 3.992000 4.024000 4.056000 4.088000 R2 3.045054 3.080392 3.115813 3.151299 3.186843 R3 0.975378 0.974939 0.974522 0.974128 0.973751 R4 0.963230 0.963262 0.963295 0.963327 0.963358 A1 101.845043 101.866579 101.888182 101.910034 101.932186 A2 156.752869 156.226792 155.694639 155.159720 154.624555 A3 179.999313 179.999316 179.999356 179.999428 179.999507 61 62 63 64 65 Eigenvalues -- -0.364891 -0.364581 -0.364279 -0.363986 -0.363701 R1 4.120000 4.152000 4.184000 4.216000 4.248000 R2 3.222444 3.258115 3.293867 3.329707 3.365636 R3 0.973387 0.973034 0.972692 0.972363 0.972047 R4 0.963389 0.963420 0.963450 0.963480 0.963509 A1 101.954595 101.977184 101.999885 102.022677 102.045565 A2 154.089632 153.553624 153.014574 152.471233 151.923486 A3 179.999567 179.999600 179.999617 179.999634 179.999664 66 67 68 69 70 Eigenvalues -- -0.363424 -0.363155 -0.362893 -0.362639 -0.362391 R1 4.280000 4.312000 4.344000 4.376000 4.408000 R2 3.401653 3.437751 3.473922 3.510163 3.546472 R3 0.971745 0.971457 0.971181 0.970916 0.970660 R4 0.963539 0.963568 0.963597 0.963625 0.963653 A1 102.068559 102.091706 102.115058 102.138643 102.162476 A2 151.371968 150.817869 150.262532 149.706968 149.151614 A3 179.999707 179.999757 179.999808 179.999857 179.999901 71 72 73 74 75 Eigenvalues -- -0.362150 -0.361915 -0.361686 -0.361464 -0.361248 R1 4.440000 4.472000 4.504000 4.536000 4.568000 R2 3.582850 3.619306 3.655856 3.692513 3.729288 R3 0.970412 0.970169 0.969932 0.969701 0.969477 R4 0.963681 0.963708 0.963734 0.963761 0.963787 A1 102.186555 102.210811 102.235150 102.259510 102.283881 A2 148.596345 148.040121 147.481114 146.917470 146.347948 A3 179.999941 179.999982 180.000029 180.000088 180.000152 76 77 78 79 80 Eigenvalues -- -0.361037 -0.360832 -0.360633 -0.360438 -0.360248 R1 4.600000 4.632000 4.664000 4.696000 4.728000 R2 3.766181 3.803182 3.840278 3.877457 3.914720 R3 0.969262 0.969059 0.968866 0.968681 0.968499 R4 0.963814 0.963840 0.963865 0.963891 0.963916 A1 102.308283 102.332771 102.357410 102.382216 102.407139 A2 145.772544 145.192508 144.609881 144.026424 143.442498 A3 180.000225 180.000298 180.000362 180.000412 180.000460 81 82 83 84 85 Eigenvalues -- -0.360062 -0.359882 -0.359706 -0.359534 -0.359368 R1 4.760000 4.792000 4.824000 4.856000 4.888000 R2 3.952078 3.989555 4.027173 4.064951 4.102897 R3 0.968319 0.968138 0.967957 0.967779 0.967608 R4 0.963940 0.963964 0.963988 0.964013 0.964037 A1 102.432122 102.457111 102.482067 102.506984 102.531900 A2 142.856955 142.267507 141.671469 141.066710 140.452512 A3 180.000520 180.000608 180.000734 180.000892 180.001062 86 87 88 89 90 Eigenvalues -- -0.359205 -0.359047 -0.358892 -0.358741 -0.358593 R1 4.920000 4.952000 4.984000 5.016000 5.048000 R2 4.141003 4.179248 4.217617 4.256100 4.294697 R3 0.967447 0.967297 0.967155 0.967018 0.966881 R4 0.964062 0.964086 0.964110 0.964134 0.964157 A1 102.556891 102.582022 102.607310 102.632739 102.658271 A2 139.829887 139.201117 138.568437 137.933311 137.296053 A3 180.001219 180.001337 180.001411 180.001459 180.001508 91 92 93 94 95 Eigenvalues -- -0.358449 -0.358308 -0.358171 -0.358038 -0.357908 R1 5.080000 5.112000 5.144000 5.176000 5.208000 R2 4.333418 4.372280 4.411296 4.450473 4.489804 R3 0.966744 0.966604 0.966464 0.966326 0.966196 R4 0.964181 0.964204 0.964226 0.964249 0.964271 A1 102.683882 102.709568 102.735322 102.761164 102.787154 A2 136.655861 136.011251 135.360824 134.703927 134.041184 A3 180.001587 180.001715 180.001894 180.002104 180.002312 96 97 98 99 100 Eigenvalues -- -0.357781 -0.357657 -0.357535 -0.357417 -0.357301 R1 5.240000 5.272000 5.304000 5.336000 5.368000 R2 4.529271 4.568853 4.608531 4.648284 4.688104 R3 0.966074 0.965962 0.965857 0.965757 0.965660 R4 0.964293 0.964315 0.964336 0.964357 0.964377 A1 102.813334 102.839712 102.866284 102.893038 102.919959 A2 133.374275 132.705147 132.035851 131.368133 130.702993 A3 180.002479 180.002587 180.002636 180.002640 180.002627 101 102 103 104 105 Eigenvalues -- -0.357188 -0.357077 -0.356968 -0.356862 -0.356759 R1 5.400000 5.432000 5.464000 5.496000 5.528000 R2 4.727985 4.767921 4.807903 4.847918 4.887944 R3 0.965563 0.965466 0.965371 0.965280 0.965194 R4 0.964397 0.964416 0.964434 0.964452 0.964468 A1 102.947023 102.974212 103.001520 103.028950 103.056510 A2 130.040789 129.381988 128.726930 128.076507 127.432185 A3 180.002625 180.002651 180.002704 180.002769 180.002818 106 107 108 109 110 Eigenvalues -- -0.356658 -0.356558 -0.356461 -0.356366 -0.356273 R1 5.560000 5.592000 5.624000 5.656000 5.688000 R2 4.927959 4.967931 5.007831 5.047634 5.087309 R3 0.965115 0.965044 0.964980 0.964922 0.964870 R4 0.964484 0.964499 0.964512 0.964525 0.964536 A1 103.084213 103.112063 103.140052 103.168152 103.196328 A2 126.795520 126.168682 125.553689 124.952292 124.366536 A3 180.002826 180.002775 180.002658 180.002481 180.002251 111 112 113 114 115 Eigenvalues -- -0.356182 -0.356092 -0.356004 -0.355917 -0.355833 R1 5.720000 5.752000 5.784000 5.816000 5.848000 R2 5.126815 5.166131 5.205223 5.244050 5.282595 R3 0.964825 0.964784 0.964748 0.964718 0.964691 R4 0.964546 0.964555 0.964562 0.964568 0.964571 A1 103.224516 103.252676 103.280754 103.308696 103.336454 A2 123.799087 123.251176 122.725013 122.222992 121.746101 A3 180.001973 180.001658 180.001314 180.000936 180.000529 116 117 118 119 120 Eigenvalues -- -0.355749 -0.355668 -0.355588 -0.355509 -0.355432 R1 5.880000 5.912000 5.944000 5.976000 6.008000 R2 5.320841 5.358768 5.396357 5.433592 5.470460 R3 0.964666 0.964642 0.964619 0.964599 0.964580 R4 0.964574 0.964574 0.964573 0.964571 0.964567 A1 103.363978 103.391228 103.418166 103.444728 103.470807 A2 121.295166 120.871109 120.474890 120.107118 119.768430 A3 180.000111 179.999698 179.999295 179.998904 179.998518 121 122 123 124 125 Eigenvalues -- -0.355357 -0.355282 -0.355210 -0.355138 -0.355068 R1 6.040000 6.072000 6.104000 6.136000 6.168000 R2 5.506925 5.542997 5.578663 5.613916 5.648759 R3 0.964568 0.964556 0.964546 0.964537 0.964527 R4 0.964562 0.964556 0.964548 0.964539 0.964529 A1 103.496329 103.521376 103.545878 103.569642 103.592667 A2 119.460754 119.183296 118.936579 118.720792 118.535539 A3 179.998114 179.997687 179.997249 179.996819 179.996406 126 127 128 129 130 Eigenvalues -- -0.354999 -0.354931 -0.354864 -0.354799 -0.354734 R1 6.200000 6.232000 6.264000 6.296000 6.328000 R2 5.683198 5.717238 5.750890 5.784164 5.817078 R3 0.964516 0.964504 0.964490 0.964474 0.964458 R4 0.964518 0.964506 0.964493 0.964479 0.964464 A1 103.615047 103.636836 103.658057 103.678704 103.698786 A2 118.380199 118.254087 118.156366 118.086044 118.041819 A3 179.996022 179.995680 179.995390 179.995155 179.994975 131 132 133 134 135 Eigenvalues -- -0.354671 -0.354609 -0.354548 -0.354488 -0.354430 R1 6.360000 6.392000 6.424000 6.456000 6.488000 R2 5.849648 5.881873 5.913785 5.945398 5.976733 R3 0.964441 0.964426 0.964410 0.964394 0.964377 R4 0.964448 0.964432 0.964415 0.964398 0.964380 A1 103.718362 103.737426 103.756028 103.774296 103.791889 A2 118.022385 118.027644 118.055449 118.104737 118.173956 A3 179.994845 179.994743 179.994660 179.994595 179.994562 136 137 138 139 140 Eigenvalues -- -0.354372 -0.354315 -0.354259 -0.354204 -0.354150 R1 6.520000 6.552000 6.584000 6.616000 6.648000 R2 6.007805 6.038634 6.069248 6.099669 6.129922 R3 0.964361 0.964346 0.964329 0.964312 0.964294 R4 0.964362 0.964344 0.964326 0.964307 0.964289 A1 103.808891 103.825717 103.841937 103.857489 103.872681 A2 118.262040 118.367617 118.488697 118.623744 118.771026 A3 179.994557 179.994567 179.994611 179.994699 179.994824 141 142 143 144 145 Eigenvalues -- -0.354097 -0.354045 -0.353993 -0.353942 -0.353892 R1 6.680000 6.712000 6.744000 6.776000 6.808000 R2 6.160031 6.190020 6.219915 6.249738 6.279517 R3 0.964276 0.964258 0.964240 0.964223 0.964205 R4 0.964271 0.964253 0.964235 0.964218 0.964200 A1 103.887563 103.902064 103.916221 103.930114 103.943764 A2 118.928803 119.095286 119.268773 119.447569 119.629674 A3 179.994984 179.995180 179.995404 179.995648 179.995909 146 147 148 149 150 Eigenvalues -- -0.353843 -0.353795 -0.353747 -0.353700 -0.353654 R1 6.840000 6.872000 6.904000 6.936000 6.968000 R2 6.309266 6.339004 6.368758 6.398543 6.428377 R3 0.964189 0.964173 0.964157 0.964141 0.964126 R4 0.964183 0.964166 0.964149 0.964133 0.964118 A1 103.957165 103.970494 103.983445 103.996097 104.008831 A2 119.814115 119.999395 120.183628 120.365690 120.544246 A3 179.996176 179.996431 179.996689 179.996947 179.997197 151 152 153 154 155 Eigenvalues -- -0.353608 -0.353563 -0.353519 -0.353475 -0.353432 R1 7.000000 7.032000 7.064000 7.096000 7.128000 R2 6.458277 6.488254 6.518324 6.548496 6.578782 R3 0.964111 0.964096 0.964082 0.964068 0.964054 R4 0.964102 0.964088 0.964073 0.964060 0.964046 A1 104.021191 104.033245 104.045213 104.057033 104.068668 A2 120.718023 120.886064 121.047318 121.200907 121.346062 A3 179.997452 179.997706 179.997947 179.998177 179.998395 156 157 158 159 160 Eigenvalues -- -0.353389 -0.353347 -0.353306 -0.353265 -0.353224 R1 7.160000 7.192000 7.224000 7.256000 7.288000 R2 6.609189 6.639723 6.670388 6.701187 6.732119 R3 0.964041 0.964028 0.964015 0.964003 0.963992 R4 0.964034 0.964021 0.964009 0.963998 0.963987 A1 104.080170 104.091578 104.102893 104.114101 104.125221 A2 121.482152 121.608691 121.725319 121.831819 121.928126 A3 179.998600 179.998788 179.998958 179.999109 179.999237 161 162 163 164 165 Eigenvalues -- -0.353185 -0.353146 -0.353107 -0.353069 -0.353031 R1 7.320000 7.352000 7.384000 7.416000 7.448000 R2 6.763186 6.794387 6.825717 6.857168 6.888743 R3 0.963981 0.963970 0.963960 0.963951 0.963941 R4 0.963976 0.963966 0.963956 0.963946 0.963937 A1 104.136305 104.147385 104.158071 104.168916 104.179695 A2 122.014222 122.090147 122.156154 122.212806 122.260049 A3 179.999341 179.999424 179.999494 179.999533 179.999552 166 167 168 169 170 Eigenvalues -- -0.352994 -0.352958 -0.352922 -0.352886 -0.352851 R1 7.480000 7.512000 7.544000 7.576000 7.608000 R2 6.920434 6.952236 6.984140 7.016138 7.048225 R3 0.963932 0.963923 0.963914 0.963906 0.963899 R4 0.963928 0.963919 0.963911 0.963903 0.963896 A1 104.190168 104.200578 104.210919 104.221081 104.231097 A2 122.298360 122.328189 122.350148 122.364753 122.372558 A3 179.999564 179.999563 179.999548 179.999519 179.999476 171 172 173 174 175 Eigenvalues -- -0.352817 -0.352782 -0.352749 -0.352715 -0.352682 R1 7.640000 7.672000 7.704000 7.736000 7.768000 R2 7.080392 7.112631 7.144933 7.177290 7.209693 R3 0.963892 0.963885 0.963879 0.963873 0.963867 R4 0.963888 0.963881 0.963874 0.963867 0.963861 A1 104.240994 104.250757 104.260388 104.269901 104.279297 A2 122.374181 122.370252 122.361415 122.348314 122.331584 A3 179.999417 179.999345 179.999260 179.999163 179.999055 176 177 178 179 180 Eigenvalues -- -0.352650 -0.352618 -0.352586 -0.352555 -0.352524 R1 7.800000 7.832000 7.864000 7.896000 7.928000 R2 7.242135 7.274607 7.307101 7.339610 7.372128 R3 0.963862 0.963857 0.963852 0.963847 0.963842 R4 0.963855 0.963848 0.963842 0.963836 0.963830 A1 104.288574 104.297739 104.306809 104.315836 104.324635 A2 122.311860 122.289778 122.265909 122.240822 122.215000 A3 179.998938 179.998812 179.998679 179.998540 179.998402 181 182 183 184 185 Eigenvalues -- -0.352493 -0.352463 -0.352433 -0.352403 -0.352374 R1 7.960000 7.992000 8.024000 8.056000 8.088000 R2 7.404646 7.437159 7.469663 7.502153 7.534624 R3 0.963837 0.963832 0.963828 0.963823 0.963818 R4 0.963824 0.963818 0.963812 0.963806 0.963800 A1 104.333399 104.342123 104.350704 104.359154 104.367531 A2 122.189056 122.163390 122.138358 122.114319 122.091645 A3 179.998259 179.998113 179.997970 179.997832 179.997698 186 187 188 189 190 Eigenvalues -- -0.352346 -0.352317 -0.352289 -0.352261 -0.352234 R1 8.120000 8.152000 8.184000 8.216000 8.248000 R2 7.567070 7.599490 7.631881 7.664240 7.696565 R3 0.963813 0.963808 0.963803 0.963798 0.963793 R4 0.963794 0.963788 0.963783 0.963777 0.963771 A1 104.375812 104.383964 104.391995 104.399909 104.407697 A2 122.070680 122.051614 122.034667 122.020015 122.007791 A3 179.997567 179.997442 179.997322 179.997206 179.997097 191 192 193 194 195 Eigenvalues -- -0.352207 -0.352181 -0.352154 -0.352128 -0.352102 R1 8.280000 8.312000 8.344000 8.376000 8.408000 R2 7.728856 7.761110 7.793329 7.825511 7.857656 R3 0.963788 0.963783 0.963778 0.963773 0.963768 R4 0.963765 0.963759 0.963754 0.963748 0.963743 A1 104.415353 104.422877 104.430266 104.437526 104.444650 A2 121.998096 121.990994 121.986517 121.984674 121.985450 A3 179.996995 179.996900 179.996812 179.996731 179.996657 196 197 198 199 200 Eigenvalues -- -0.352077 -0.352052 -0.352027 -0.352003 -0.351978 R1 8.440000 8.472000 8.504000 8.536000 8.568000 R2 7.889766 7.921841 7.953883 7.985892 8.017869 R3 0.963763 0.963758 0.963752 0.963747 0.963742 R4 0.963737 0.963732 0.963726 0.963721 0.963716 A1 104.451641 104.458506 104.465255 104.471889 104.478418 A2 121.988806 121.994674 122.002966 122.013604 122.026478 A3 179.996591 179.996531 179.996479 179.996432 179.996392 201 202 203 204 205 Eigenvalues -- -0.351954 -0.351930 -0.351907 -0.351884 -0.351860 R1 8.600000 8.632000 8.664000 8.696000 8.728000 R2 8.049818 8.081739 8.113634 8.145506 8.177357 R3 0.963737 0.963731 0.963726 0.963721 0.963715 R4 0.963711 0.963705 0.963700 0.963695 0.963690 A1 104.484824 104.491162 104.497413 104.503574 104.509662 A2 122.041429 122.058379 122.077142 122.097576 122.119526 A3 179.996358 179.996328 179.996304 179.996286 179.996272 206 207 208 209 210 Eigenvalues -- -0.351838 -0.351815 -0.351793 -0.351771 -0.351749 R1 8.760000 8.792000 8.824000 8.856000 8.888000 R2 8.209187 8.241000 8.272798 8.304582 8.336355 R3 0.963710 0.963704 0.963699 0.963694 0.963688 R4 0.963685 0.963679 0.963674 0.963669 0.963664 A1 104.515684 104.521642 104.527533 104.533361 104.539128 A2 122.142870 122.167439 122.193077 122.219639 122.246977 A3 179.996263 179.996257 179.996254 179.996254 179.996256 211 212 213 214 215 Eigenvalues -- -0.351727 -0.351706 -0.351685 -0.351664 -0.351644 R1 8.920000 8.952000 8.984000 9.016000 9.048000 R2 8.368119 8.399874 8.431624 8.463370 8.495113 R3 0.963683 0.963678 0.963672 0.963667 0.963662 R4 0.963659 0.963654 0.963649 0.963644 0.963640 A1 104.544833 104.550476 104.556055 104.561569 104.567016 A2 122.274949 122.303415 122.332241 122.361300 122.390468 A3 179.996260 179.996265 179.996272 179.996280 179.996289 216 217 218 219 220 Eigenvalues -- -0.351623 -0.351603 -0.351583 -0.351564 -0.351544 R1 9.080000 9.112000 9.144000 9.176000 9.208000 R2 8.526856 8.558599 8.590344 8.622092 8.653845 R3 0.963657 0.963652 0.963647 0.963642 0.963637 R4 0.963635 0.963630 0.963625 0.963621 0.963616 A1 104.572395 104.577705 104.582944 104.588111 104.593208 A2 122.419628 122.448672 122.477499 122.506013 122.534126 A3 179.996298 179.996307 179.996316 179.996326 179.996334 221 222 223 224 225 Eigenvalues -- -0.351525 -0.351506 -0.351487 -0.351468 -0.351450 R1 9.240000 9.272000 9.304000 9.336000 9.368000 R2 8.685603 8.717367 8.749139 8.780918 8.812706 R3 0.963632 0.963628 0.963623 0.963619 0.963614 R4 0.963612 0.963608 0.963603 0.963599 0.963595 A1 104.598235 104.603192 104.608080 104.612901 104.617662 A2 122.561760 122.588849 122.615327 122.641142 122.666254 A3 179.996343 179.996350 179.996356 179.996360 179.996363 226 227 228 229 230 Eigenvalues -- -0.351432 -0.351414 -0.351396 -0.351378 -0.351360 R1 9.400000 9.432000 9.464000 9.496000 9.528000 R2 8.844503 8.876310 8.908126 8.939952 8.971788 R3 0.963610 0.963606 0.963602 0.963598 0.963594 R4 0.963591 0.963587 0.963583 0.963579 0.963575 A1 104.622361 104.627002 104.631588 104.636122 104.640608 A2 122.690622 122.714219 122.737024 122.759026 122.780222 A3 179.996363 179.996362 179.996358 179.996352 179.996344 231 232 233 234 235 Eigenvalues -- -0.351343 -0.351326 -0.351309 -0.351292 -0.351275 R1 9.560000 9.592000 9.624000 9.656000 9.688000 R2 9.003634 9.035489 9.067355 9.099230 9.131114 R3 0.963590 0.963586 0.963582 0.963579 0.963575 R4 0.963572 0.963568 0.963564 0.963560 0.963557 A1 104.645047 104.649441 104.653793 104.658105 104.662378 A2 122.800610 122.820197 122.838995 122.857021 122.874297 A3 179.996333 179.996319 179.996303 179.996285 179.996265 236 237 238 239 240 Eigenvalues -- -0.351259 -0.351242 -0.351226 -0.351210 -0.351194 R1 9.720000 9.752000 9.784000 9.816000 9.848000 R2 9.163007 9.194908 9.226817 9.258735 9.290659 R3 0.963572 0.963568 0.963565 0.963561 0.963558 R4 0.963553 0.963550 0.963546 0.963543 0.963539 A1 104.666613 104.670812 104.674975 104.679102 104.683193 A2 122.890848 122.906704 122.921895 122.936457 122.950424 A3 179.996242 179.996218 179.996191 179.996162 179.996132 241 242 243 244 245 Eigenvalues -- -0.351178 -0.351163 -0.351147 -0.351132 -0.351117 R1 9.880000 9.912000 9.944000 9.976000 10.008000 R2 9.322590 9.354527 9.386469 9.418417 9.450370 R3 0.963554 0.963551 0.963548 0.963545 0.963542 R4 0.963536 0.963533 0.963529 0.963526 0.963523 A1 104.687249 104.691269 104.695252 104.699197 104.703104 A2 122.963836 122.976731 122.989149 123.001130 123.012714 A3 179.996100 179.996067 179.996032 179.995996 179.995958 246 247 248 249 250 Eigenvalues -- -0.351102 -0.351087 -0.351072 -0.351058 -0.351043 R1 10.040000 10.072000 10.104000 10.136000 10.168000 R2 9.482326 9.514286 9.546249 9.578214 9.610182 R3 0.963538 0.963535 0.963532 0.963529 0.963526 R4 0.963519 0.963516 0.963513 0.963510 0.963507 A1 104.706972 104.710800 104.714586 104.718330 104.722032 A2 123.023940 123.034847 123.045471 123.055848 123.066012 A3 179.995920 179.995880 179.995840 179.995799 179.995758 251 Eigenvalues -- -0.351029 R1 10.200000 R2 9.642152 R3 0.963523 R4 0.963504 A1 104.725690 A2 123.075995 A3 179.995717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.013600 0.000105 -5.925669 2 8 0 -0.308288 -0.000069 4.270073 3 1 0 0.471610 -0.000061 3.704266 4 1 0 -1.053738 0.000025 3.659627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 O 10.200000 0.000000 3 H 9.642152 0.963523 0.000000 4 H 9.641566 0.963504 1.526001 0.000000 Symmetry turned off by external request. Stoichiometry FH2O(1-) Framework group C1[X(FH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 430.6778428 0.5318897 0.5312337 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -24.23119 -19.08025 -0.96828 -0.69889 -0.48803 Alpha occ. eigenvalues -- -0.34632 -0.27006 0.01064 0.01066 0.01067 Alpha virt. eigenvalues -- 0.07510 0.15106 0.20056 0.20298 0.22268 Alpha virt. eigenvalues -- 0.25825 0.40425 0.45952 0.45967 0.45968 Alpha virt. eigenvalues -- 0.52492 0.54172 0.97353 0.99266 1.04338 Alpha virt. eigenvalues -- 1.18361 1.19505 1.32201 1.32589 1.62006 Alpha virt. eigenvalues -- 1.62012 1.62013 1.70086 1.74003 1.75859 Alpha virt. eigenvalues -- 1.92324 2.08947 2.09478 2.36651 2.40846 Alpha virt. eigenvalues -- 2.40846 2.40846 2.40848 2.40848 2.43735 Alpha virt. eigenvalues -- 2.55480 2.89339 3.01773 4.97525 5.41054 Alpha virt. eigenvalues -- 5.88313 6.66513 6.66515 6.66515 6.81872 Alpha virt. eigenvalues -- 6.84126 6.91254 6.96506 7.14156 9.46388 Alpha virt. eigenvalues -- 9.46388 9.46388 9.46389 9.46389 49.89019 Alpha virt. eigenvalues -- 67.10716 Condensed to atoms (all electrons): 1 2 3 4 1 F 10.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 7.925736 0.313829 0.313837 3 H -0.000000 0.313829 0.431722 -0.022250 4 H -0.000000 0.313837 -0.022250 0.431709 Mulliken charges: 1 1 F -1.000000 2 O -0.553402 3 H 0.276699 4 H 0.276703 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -1.000000 2 O -0.000000 Electronic spatial extent (au): = 1922.8646 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.0003 Z= 26.3214 Tot= 26.3217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9049 YY= -15.2797 ZZ= -200.2833 XY= -0.0002 XZ= 0.5837 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 63.9178 YY= 60.5429 ZZ= -124.4607 XY= -0.0002 XZ= 0.5837 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4949 YYY= -0.0009 ZZZ= 938.5758 XYY= 2.5046 XXY= -0.0003 XXZ= 23.8830 XZZ= 11.3200 YZZ= -0.0149 YYZ= 11.0687 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0968 YYYY= -15.6559 ZZZZ= -8809.6923 XXXY= -0.0005 XXXZ= 16.9649 YYYX= -0.0004 YYYZ= 0.0203 ZZZX= 50.5034 ZZZY= 0.1380 XXYY= -6.0570 XXZZ= -357.1665 YYZZ= -405.3137 XXYZ= 0.0068 YYXZ= 9.5139 ZZXY= -0.0038 N-N= 1.385692633699D+01 E-N=-4.525628594961D+02 KE= 1.758637230551D+02 B after Tr= 0.225456 0.000020 3.273687 Rot= 1.000000 0.000010 0.000000 -0.000050 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: F O,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 Variables: B1=10.19999982 B2=0.9635234 B3=0.96350371 A1=52.38400292 A2=104.7256899 D1=-0.00509557 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\F1H2O1(1-)\ESSELMAN\26- Jul-2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Empiri calDispersion=GD3BJ\\H2OF(-1) fluoride water dimer Cs\\-1,1\F,-0.01360 01004,0.0001053174,-5.9256693207\O,-0.3082878198,-0.0000694511,4.27007 2702\H,0.471609863,-0.0000612275,3.7042662451\H,-1.0537379425,0.000025 3611,3.6596273731\\Version=ES64L-G16RevC.01\HF=-176.3849617,-176.38803 02,-176.3904344,-176.392262,-176.3935996,-176.3945262,-176.3951047,-17 6.3953907,-176.3954377,-176.3952941,-176.3949961,-176.3945762,-176.394 0566,-176.3934598,-176.3927996,-176.3920912,-176.3913453,-176.3905703, -176.3897739,-176.3889625,-176.3881414,-176.3873153,-176.3864882,-176. 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A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 2 hours 27 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 11 minutes 50.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 07:21:43 2026.