Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385788/Gau-747252.inp" -scrdir="/scratch/webmo-1704971/385788/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 747253. 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 14-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- H2F2 HF dimer Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 2.55 B2 0.92746 B3 0.93134 A1 111.51607 A2 8.67727 D1 180. Add virtual bond connecting atoms H4 and F2 Dist= 3.09D+00. The following ModRedundant input section has been read: B 1 2 S 100 0.0200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.55 Scan ! ! R2 R(1,4) 0.9313 estimate D2E/DX2 ! ! R3 R(2,3) 0.9275 estimate D2E/DX2 ! ! R4 R(2,4) 1.6354 estimate D2E/DX2 ! ! A1 A(3,2,4) 116.445 estimate D2E/DX2 ! ! A2 L(1,4,2,3,-1) 166.3938 estimate D2E/DX2 ! ! A3 L(1,4,2,3,-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= 101 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.550000 3 1 0 0.862829 0.000000 2.890157 4 1 0 -0.140510 0.000000 0.920680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.550000 0.000000 3 H 3.016203 0.927459 0.000000 4 H 0.931340 1.635367 2.210323 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 697.2572529 7.8333882 7.7463612 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7886199749 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.973194653 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -24.73461 -24.64563 -1.26579 -1.17592 -0.62266 Alpha occ. eigenvalues -- -0.53972 -0.47737 -0.46753 -0.39388 -0.39349 Alpha virt. eigenvalues -- -0.02788 0.09766 0.15249 0.15481 0.21064 Alpha virt. eigenvalues -- 0.21527 0.24509 0.28890 0.32507 0.35550 Alpha virt. eigenvalues -- 0.39059 0.50765 1.15674 1.16887 1.21299 Alpha virt. eigenvalues -- 1.22732 1.26837 1.27996 1.28596 1.37458 Alpha virt. eigenvalues -- 1.41143 1.47586 1.60286 1.75084 1.77551 Alpha virt. eigenvalues -- 1.90991 1.94059 2.01686 2.01707 2.23286 Alpha virt. eigenvalues -- 2.25431 2.30276 2.37918 2.51058 2.58421 Alpha virt. eigenvalues -- 2.77852 3.44952 3.58505 6.18528 6.24764 Alpha virt. eigenvalues -- 6.27097 6.28985 6.67521 6.80353 8.97409 Alpha virt. eigenvalues -- 9.02756 9.05649 9.05662 9.10217 9.20258 Alpha virt. eigenvalues -- 9.20361 9.23602 9.51468 9.61642 66.67749 Alpha virt. eigenvalues -- 66.78631 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.054078 -0.004656 0.003103 0.281867 2 F -0.004656 9.045256 0.268383 0.002359 3 H 0.003103 0.268383 0.380357 -0.009521 4 H 0.281867 0.002359 -0.009521 0.437240 Mulliken charges: 1 1 F -0.334392 2 F -0.311341 3 H 0.357678 4 H 0.288055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.046337 2 F 0.046337 Electronic spatial extent (au): = 263.0571 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5818 Y= 0.0000 Z= 3.2221 Tot= 3.5895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4400 YY= -11.7411 ZZ= -3.6808 XY= 0.0000 XZ= 5.3690 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1527 YY= -3.4538 ZZ= 4.6065 XY= 0.0000 XZ= 5.3690 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9059 YYY= 0.0000 ZZZ= -21.9393 XYY= -0.2615 XXY= 0.0000 XXZ= -8.7123 XZZ= 16.6424 YZZ= 0.0000 YYZ= -15.1464 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5946 YYYY= -8.3442 ZZZZ= -159.2966 XXXY= 0.0000 XXXZ= 2.5534 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 48.4100 ZZZY= 0.0000 XXYY= -2.9374 XXZZ= -22.8388 YYZZ= -41.0350 XXYZ= 0.0000 YYXZ= -0.8068 ZZXY= 0.0000 N-N= 3.178861997493D+01 E-N=-5.440036193185D+02 KE= 2.004704137305D+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 0.000056287 0.000000000 -0.006451755 2 9 -0.001122543 0.000000000 0.006820962 3 1 0.000955517 0.000000000 -0.000050889 4 1 0.000110740 -0.000000000 -0.000318318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006820962 RMS 0.002745346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423149 RMS 0.002085938 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03331 R2 0.00000 0.62124 R3 0.00000 0.00000 0.63105 R4 0.00000 0.00000 0.00000 0.08444 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 0.00718 0.16000 0.36210 0.63105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.14284131D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00956186 RMS(Int)= 0.00011000 Iteration 2 RMS(Cart)= 0.00005585 RMS(Int)= 0.00006085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006085 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00001996 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00002352 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00442 0.00000 0.00000 -0.00000 4.81880 R2 1.75998 0.00201 0.00000 0.00029 0.00043 1.76041 R3 1.75264 0.00087 0.00000 0.00138 0.00138 1.75402 R4 3.09040 0.00232 0.00000 0.00565 0.00579 3.09619 A1 2.03235 -0.00070 0.00000 -0.00436 -0.00436 2.02799 A2 2.90412 0.00044 0.00000 -0.02230 -0.02226 2.88186 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.016612 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-4.578142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.007608 0.000000 0.002455 2 9 0 -0.001233 0.000000 2.552440 3 1 0 0.865245 -0.000000 2.885230 4 1 0 -0.149301 -0.000000 0.920712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.549999 0.000000 3 H 3.007645 0.928189 0.000000 4 H 0.931567 1.638431 2.211025 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 685.5471375 7.8371962 7.7486138 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7823154596 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.011943 0.000000 0.003518 Rot= 0.999999 -0.000000 0.001409 0.000000 Ang= 0.16 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) = -200.973200360 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000063647 -0.000000000 -0.006199109 2 9 -0.000476040 -0.000000000 0.007144980 3 1 0.000197893 0.000000000 -0.000408849 4 1 0.000341794 0.000000000 -0.000537022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144980 RMS 0.002743506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004342080 RMS 0.002029501 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.71D-06 DEPred=-4.58D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0377D-02 Trust test= 1.25D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03439 R2 0.00262 0.61912 R3 0.01108 -0.00090 0.65377 R4 -0.00049 -0.01679 -0.05613 0.05594 A1 0.00129 0.02537 0.08612 0.04037 0.10315 A2 -0.00328 -0.00633 -0.02835 0.00449 -0.00821 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.01197 A3 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.00901 0.09296 0.36439 0.67260 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.00534881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77029 -0.77029 Iteration 1 RMS(Cart)= 0.00957545 RMS(Int)= 0.00011097 Iteration 2 RMS(Cart)= 0.00005979 RMS(Int)= 0.00007402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007402 Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002904 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00434 -0.00000 0.00000 -0.00000 4.81880 R2 1.76041 0.00182 0.00033 -0.00122 -0.00072 1.75968 R3 1.75402 0.00004 0.00106 0.00034 0.00140 1.75542 R4 3.09619 0.00236 0.00446 0.00066 0.00528 3.10147 A1 2.02799 -0.00079 -0.00336 -0.00850 -0.01186 2.01613 A2 2.88186 0.00069 -0.01715 0.00189 -0.01521 2.86665 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.014954 0.001800 NO RMS Displacement 0.009565 0.001200 NO Predicted change in Energy=-5.354020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.014301 -0.000000 0.005980 2 9 0 -0.004233 -0.000000 2.555911 3 1 0 0.867321 0.000000 2.877316 4 1 0 -0.155071 0.000000 0.921630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.549999 0.000000 3 H 2.995366 0.928928 0.000000 4 H 0.931183 1.641228 2.206807 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 672.9138666 7.8426555 7.7523042 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7823321256 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= 0.010456 -0.000000 0.005079 Rot= 0.999999 0.000000 0.001513 -0.000000 Ang= 0.17 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) = -200.973208649 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000003771 0.000000000 -0.006609514 2 9 0.000274844 0.000000000 0.007342217 3 1 -0.000577034 -0.000000000 -0.000655795 4 1 0.000298419 -0.000000000 -0.000076909 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342217 RMS 0.002865417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468005 RMS 0.002097975 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-06 DEPred=-5.35D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0170D-02 Trust test= 1.55D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03760 R2 0.01121 0.58615 R3 -0.02305 -0.02825 0.94480 R4 -0.00526 -0.04408 0.01134 0.05928 A1 0.00383 -0.01987 0.11870 0.02310 0.05676 A2 0.00082 -0.01169 -0.05352 -0.00586 -0.02017 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 A3 A2 0.01249 A3 -0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00631 0.04916 0.38082 0.96465 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.03255653D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61431 -2.00000 0.38569 Iteration 1 RMS(Cart)= 0.02452005 RMS(Int)= 0.00054822 Iteration 2 RMS(Cart)= 0.00039532 RMS(Int)= 0.00012532 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012532 Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00004541 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00004842 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004953 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00447 0.00000 0.00000 0.00000 4.81880 R2 1.75968 0.00210 -0.00133 0.00066 -0.00040 1.75928 R3 1.75542 -0.00077 0.00172 -0.00079 0.00093 1.75636 R4 3.10147 0.00218 0.00630 0.00476 0.01134 3.11281 A1 2.01613 -0.00073 -0.01747 -0.01664 -0.03411 1.98202 A2 2.86665 0.00074 -0.01596 -0.01749 -0.03335 2.83330 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.042564 0.001800 NO RMS Displacement 0.024549 0.001200 NO Predicted change in Energy=-1.120984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.030422 -0.000000 0.015550 2 9 0 -0.012015 -0.000000 2.565197 3 1 0 0.871139 0.000000 2.854792 4 1 0 -0.167226 0.000000 0.925298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.550000 0.000000 3 H 2.961098 0.929423 0.000000 4 H 0.930970 1.647227 2.191153 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 645.3733165 7.8575032 7.7629878 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7903153317 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.025214 -0.000000 0.013758 Rot= 0.999993 0.000000 0.003726 -0.000000 Ang= 0.43 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.973224766 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000098207 0.000000000 -0.006863181 2 9 0.000795306 0.000000000 0.007202151 3 1 -0.001097620 -0.000000000 -0.000638853 4 1 0.000204107 -0.000000000 0.000299883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202151 RMS 0.002906327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526534 RMS 0.002145111 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-05 DEPred=-1.12D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 5.0454D-01 1.4713D-01 Trust test= 1.44D+00 RLast= 4.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03443 R2 0.01684 0.58992 R3 -0.02444 -0.07467 1.04741 R4 -0.00231 -0.05684 0.02622 0.05834 A1 -0.00103 -0.01699 0.09541 0.02407 0.03573 A2 0.00113 -0.00551 -0.07260 -0.00869 -0.01756 A3 -0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.01599 A3 -0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00584 0.03883 0.39039 1.06753 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.00830283D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.69290 -0.69290 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01770958 RMS(Int)= 0.00031210 Iteration 2 RMS(Cart)= 0.00020706 RMS(Int)= 0.00014396 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014396 Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00004684 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00005172 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00005512 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00005638 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00453 0.00000 0.00000 -0.00000 4.81880 R2 1.75928 0.00229 -0.00028 0.00030 0.00033 1.75961 R3 1.75636 -0.00124 0.00065 -0.00099 -0.00034 1.75601 R4 3.11281 0.00201 0.00786 -0.00122 0.00696 3.11977 A1 1.98202 -0.00047 -0.02363 -0.00301 -0.02664 1.95538 A2 2.83330 0.00083 -0.02311 0.00267 -0.02032 2.81297 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.032870 0.001800 NO RMS Displacement 0.017706 0.001200 NO Predicted change in Energy=-5.498384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.041265 0.000000 0.022754 2 9 0 -0.017618 0.000000 2.572073 3 1 0 0.872941 -0.000000 2.837398 4 1 0 -0.174269 -0.000000 0.928612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.550000 0.000000 3 H 2.934946 0.929243 0.000000 4 H 0.931147 1.650910 2.177180 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 628.9176816 7.8685156 7.7712874 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.7997730248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.017035 0.000000 0.010255 Rot= 0.999997 -0.000000 0.002562 0.000000 Ang= 0.29 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.973231438 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000124872 -0.000000000 -0.006701416 2 9 0.000633775 -0.000000000 0.006867269 3 1 -0.000894720 0.000000000 -0.000391279 4 1 0.000136073 0.000000000 0.000225426 ------------------------------------------------------------------- Cartesian Forces: Max 0.006867269 RMS 0.002791484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004453432 RMS 0.002083833 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.67D-06 DEPred=-5.50D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.0454D-01 1.0268D-01 Trust test= 1.21D+00 RLast= 3.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03481 R2 0.01713 0.58318 R3 -0.02087 -0.05264 0.90693 R4 -0.00120 -0.05693 0.01002 0.05572 A1 -0.00249 -0.00526 0.04586 0.01881 0.02245 A2 -0.00012 -0.00686 -0.05933 -0.00703 -0.01126 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.01544 A3 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00637 0.03304 0.39104 0.91545 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.55540390D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.32933 -0.32933 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00631406 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00002723 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001785 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00445 -0.00000 0.00000 -0.00000 4.81880 R2 1.75961 0.00219 0.00011 -0.00000 0.00014 1.75976 R3 1.75601 -0.00097 -0.00011 -0.00068 -0.00080 1.75522 R4 3.11977 0.00200 0.00229 -0.00093 0.00140 3.12117 A1 1.95538 -0.00021 -0.00877 -0.00216 -0.01093 1.94445 A2 2.81297 0.00088 -0.00669 0.00254 -0.00414 2.80884 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.012838 0.001800 NO RMS Displacement 0.006315 0.001200 NO Predicted change in Energy=-1.282503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.044443 -0.000000 0.025383 2 9 0 -0.019764 -0.000000 2.574574 3 1 0 0.873072 0.000000 2.830605 4 1 0 -0.175433 0.000000 0.930276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.549999 0.000000 3 H 2.925047 0.928821 0.000000 4 H 0.931223 1.651650 2.170395 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 624.4151416 7.8726150 7.7745930 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8066378772 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.005001 -0.000000 0.003739 Rot= 1.000000 0.000000 0.000824 -0.000000 Ang= 0.09 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) = -200.973233078 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000153467 0.000000000 -0.006635185 2 9 0.000219920 0.000000000 0.006613811 3 1 -0.000434715 -0.000000000 -0.000165057 4 1 0.000061328 -0.000000000 0.000186431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635185 RMS 0.002709471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004422589 RMS 0.002042559 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.64D-06 DEPred=-1.28D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.0454D-01 3.5394D-02 Trust test= 1.28D+00 RLast= 1.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03460 R2 0.01730 0.57178 R3 -0.01952 -0.00101 0.65848 R4 -0.00065 -0.05126 -0.02928 0.05163 A1 -0.00121 0.00336 0.00426 0.00987 0.01608 A2 -0.00011 -0.01373 -0.02567 -0.00257 -0.00559 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.01100 A3 0.00000 0.00230 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00792 0.02492 0.38103 0.66081 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.88975732D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.38527 -2.00000 0.61473 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00247798 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003659 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001371 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00442 -0.00000 0.00000 0.00000 4.81880 R2 1.75976 0.00216 -0.00000 0.00024 0.00016 1.75991 R3 1.75522 -0.00046 -0.00089 0.00010 -0.00079 1.75443 R4 3.12117 0.00201 -0.00234 -0.00017 -0.00260 3.11857 A1 1.94445 -0.00007 0.00123 -0.00184 -0.00061 1.94385 A2 2.80884 0.00085 0.00676 -0.00015 0.00658 2.81542 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy=-3.303100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.042600 0.000000 0.024878 2 9 0 -0.019846 0.000000 2.574113 3 1 0 0.872337 -0.000000 2.830908 4 1 0 -0.172773 -0.000000 0.930938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.550000 0.000000 3 H 2.926135 0.928404 0.000000 4 H 0.931305 1.650277 2.168442 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 626.7449052 7.8721965 7.7745448 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.8105013865 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002927 0.000000 -0.000679 Rot= 1.000000 -0.000000 -0.000287 0.000000 Ang= -0.03 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) = -200.973233705 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000168971 -0.000000000 -0.006566642 2 9 -0.000186183 -0.000000000 0.006460169 3 1 0.000017533 0.000000000 0.000001520 4 1 -0.000000321 0.000000001 0.000104953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006566642 RMS 0.002660343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004398503 RMS 0.002023785 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.27D-07 DEPred=-3.30D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.15D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03508 R2 0.01682 0.56108 R3 -0.02498 0.03612 0.66430 R4 0.00057 -0.04325 -0.06848 0.04216 A1 -0.00184 0.00816 0.00753 0.00453 0.01597 A2 0.00032 -0.01964 -0.02053 0.00359 -0.00548 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.00952 A3 -0.00000 0.00230 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00625 0.02064 0.35054 0.68235 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.52824700D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.31212 -0.39378 0.08166 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107439 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81880 0.00440 0.00000 0.00000 -0.00000 4.81880 R2 1.75991 0.00212 0.00004 0.00010 0.00014 1.76005 R3 1.75443 0.00002 -0.00018 0.00017 -0.00001 1.75442 R4 3.11857 0.00205 -0.00092 -0.00009 -0.00101 3.11756 A1 1.94385 -0.00001 0.00070 -0.00001 0.00069 1.94454 A2 2.81542 0.00078 0.00239 -0.00002 0.00238 2.81780 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-3.258993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.55 -DE/DX = 0.0044 ! ! R2 R(1,4) 0.9313 -DE/DX = 0.0021 ! ! R3 R(2,3) 0.9284 -DE/DX = 0.0 ! ! R4 R(2,4) 1.6503 -DE/DX = 0.002 ! ! A1 A(3,2,4) 111.3744 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 161.3117 -DE/DX = 0.0008 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821236 RMS(Int)= 0.00814594 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00814594 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00814594 Iteration 1 RMS(Cart)= 0.00267143 RMS(Int)= 0.00264947 Iteration 2 RMS(Cart)= 0.00086885 RMS(Int)= 0.00292579 Iteration 3 RMS(Cart)= 0.00028259 RMS(Int)= 0.00311853 Iteration 4 RMS(Cart)= 0.00009191 RMS(Int)= 0.00318973 Iteration 5 RMS(Cart)= 0.00002989 RMS(Int)= 0.00321371 Iteration 6 RMS(Cart)= 0.00000972 RMS(Int)= 0.00322159 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00322416 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00322500 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00322527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.038937 -0.000000 0.011746 2 9 0 -0.018635 -0.000000 2.581101 3 1 0 0.873172 0.000000 2.839184 4 1 0 -0.171155 0.000000 0.928807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.570000 0.000000 3 H 2.947941 0.928400 0.000000 4 H 0.940819 1.659318 2.177191 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 629.0136947 7.7500634 7.6557372 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.5992590424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.006111 -0.000000 -0.004500 Rot= 1.000000 0.000000 -0.000830 -0.000000 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) = -200.973374501 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.002015205 0.000000001 0.003728074 2 9 -0.000165637 0.000000000 0.005458241 3 1 0.000031689 -0.000000000 0.000019263 4 1 0.002149153 -0.000000001 -0.009205577 ------------------------------------------------------------------- Cartesian Forces: Max 0.009205577 RMS 0.003380610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761552 RMS 0.002642383 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03508 R2 0.01682 0.56108 R3 -0.02498 0.03612 0.66430 R4 0.00057 -0.04325 -0.06848 0.04216 A1 -0.00184 0.00816 0.00753 0.00453 0.01597 A2 0.00032 -0.01964 -0.02053 0.00359 -0.00548 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.00952 A3 -0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00621 0.02059 0.34976 0.68233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36432537D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01252804 RMS(Int)= 0.00011585 Iteration 2 RMS(Cart)= 0.00007541 RMS(Int)= 0.00004636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004636 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001794 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85660 0.00069 0.00000 0.00000 -0.00000 4.85660 R2 1.77789 -0.00476 0.00000 -0.01431 -0.01421 1.76368 R3 1.75442 0.00004 0.00000 0.00204 0.00204 1.75646 R4 3.13566 0.00475 0.00000 0.00749 0.00759 3.14325 A1 1.94454 0.00002 0.00000 0.01148 0.01148 1.95602 A2 2.82434 0.00176 0.00000 0.01837 0.01840 2.84274 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005088 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.020973 0.001800 NO RMS Displacement 0.012510 0.001200 NO Predicted change in Energy=-6.909442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.030219 0.000000 0.009384 2 9 0 -0.016351 0.000000 2.578961 3 1 0 0.872648 -0.000000 2.850282 4 1 0 -0.164197 -0.000000 0.922209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.570000 0.000000 3 H 2.963173 0.929481 0.000000 4 H 0.933300 1.663336 2.189181 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 638.0145625 7.7433724 7.6505206 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6175116877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.38D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.013796 0.000000 -0.003095 Rot= 0.999998 -0.000000 -0.001744 0.000000 Ang= -0.20 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.973454489 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000259339 -0.000000001 -0.003635692 2 9 0.001149505 -0.000000001 0.005849050 3 1 -0.001219856 0.000000000 -0.000354596 4 1 0.000329689 0.000000002 -0.001858761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849050 RMS 0.002121237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003090214 RMS 0.001588728 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.00D-05 DEPred=-6.91D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1282D-02 Trust test= 1.16D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08508 R2 0.10835 0.26675 R3 -0.05250 -0.02206 0.67932 R4 -0.04727 -0.09448 -0.04153 0.08508 A1 -0.00153 0.00977 0.00738 0.00416 0.01597 A2 -0.02039 -0.04289 -0.00889 0.02225 -0.00564 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.01763 A3 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00628 0.02038 0.28789 0.67985 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.77531791D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.19922. Iteration 1 RMS(Cart)= 0.00282043 RMS(Int)= 0.00001650 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85660 0.00309 -0.00000 0.00000 0.00000 4.85660 R2 1.76368 0.00047 -0.00283 -0.00068 -0.00348 1.76020 R3 1.75646 -0.00127 0.00041 -0.00213 -0.00173 1.75474 R4 3.14325 0.00239 0.00151 0.00424 0.00578 3.14903 A1 1.95602 0.00003 0.00229 -0.00210 0.00019 1.95621 A2 2.84274 0.00074 0.00367 -0.01055 -0.00688 2.83587 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.004815 0.001800 NO RMS Displacement 0.002817 0.001200 NO Predicted change in Energy=-4.655977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.031954 -0.000000 0.010509 2 9 0 -0.015719 -0.000000 2.580067 3 1 0 0.872829 0.000000 2.849732 4 1 0 -0.166745 0.000000 0.920528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.570000 0.000000 3 H 2.961124 0.928567 0.000000 4 H 0.931459 1.666396 2.191470 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 637.2726705 7.7438533 7.6508832 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.6282382922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.002708 -0.000000 0.001658 Rot= 1.000000 0.000000 0.000180 -0.000000 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) = -200.973459374 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000104489 0.000000002 -0.005485324 2 9 0.000178738 0.000000002 0.005568793 3 1 -0.000280122 -0.000000001 -0.000085519 4 1 -0.000003104 -0.000000004 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568793 RMS 0.002258851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003697077 RMS 0.001705599 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.89D-06 DEPred=-4.66D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 5.0454D-01 2.9372D-02 Trust test= 1.05D+00 RLast= 9.79D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11133 R2 0.15013 0.32057 R3 -0.05024 -0.04455 0.62453 R4 -0.05620 -0.09302 -0.00989 0.06867 A1 -0.00281 0.00754 0.00688 0.00484 0.01603 A2 -0.02241 -0.04181 -0.00030 0.01763 -0.00547 A3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A2 A3 A2 0.01633 A3 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00625 0.02058 0.30520 0.62676 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58236564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02293 -0.02293 Iteration 1 RMS(Cart)= 0.00012903 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 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 4.85660 0.00370 0.00000 0.00000 0.00000 4.85660 R2 1.76020 0.00176 -0.00008 0.00006 -0.00002 1.76018 R3 1.75474 -0.00029 -0.00004 -0.00043 -0.00047 1.75427 R4 3.14903 0.00178 0.00013 -0.00006 0.00007 3.14910 A1 1.95621 -0.00000 0.00000 0.00007 0.00008 1.95628 A2 2.83587 0.00061 -0.00016 0.00003 -0.00013 2.83574 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-7.370594D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.57 -DE/DX = 0.0037 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0018 ! ! R3 R(2,3) 0.9286 -DE/DX = -0.0003 ! ! R4 R(2,4) 1.6664 -DE/DX = 0.0018 ! ! A1 A(3,2,4) 112.0824 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 162.4831 -DE/DX = 0.0006 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00818465 RMS(Int)= 0.00815591 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00815591 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00815591 Iteration 1 RMS(Cart)= 0.00266827 RMS(Int)= 0.00265857 Iteration 2 RMS(Cart)= 0.00086988 RMS(Int)= 0.00293616 Iteration 3 RMS(Cart)= 0.00028359 RMS(Int)= 0.00313028 Iteration 4 RMS(Cart)= 0.00009245 RMS(Int)= 0.00320218 Iteration 5 RMS(Cart)= 0.00003014 RMS(Int)= 0.00322644 Iteration 6 RMS(Cart)= 0.00000983 RMS(Int)= 0.00323444 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00323706 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00323791 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00323819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.029144 0.000000 -0.002172 2 9 0 -0.014479 0.000000 2.587461 3 1 0 0.873767 -0.000000 2.857263 4 1 0 -0.166114 -0.000000 0.918285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.590000 0.000000 3 H 2.981569 0.928318 0.000000 4 H 0.940939 1.676049 2.200225 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 638.8735263 7.6251728 7.5352372 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4208590180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004634 0.000000 -0.003886 Rot= 1.000000 -0.000000 -0.000674 0.000000 Ang= -0.08 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) = -200.973562921 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.001920187 -0.000000004 0.004762729 2 9 -0.000075663 -0.000000002 0.004568231 3 1 -0.000007479 0.000000001 0.000004799 4 1 0.002003329 0.000000005 -0.009335759 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335759 RMS 0.003396260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005087574 RMS 0.002639134 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11133 R2 0.15013 0.32057 R3 -0.05024 -0.04455 0.62453 R4 -0.05620 -0.09302 -0.00989 0.06867 A1 -0.00281 0.00754 0.00688 0.00484 0.01603 A2 -0.02241 -0.04181 -0.00030 0.01763 -0.00547 A3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A2 A3 A2 0.01633 A3 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00624 0.02055 0.30498 0.62675 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60288797D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00635312 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 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 4.89439 0.00003 0.00000 0.00000 0.00000 4.89439 R2 1.77812 -0.00509 0.00000 -0.01679 -0.01679 1.76133 R3 1.75427 -0.00001 0.00000 -0.00098 -0.00098 1.75329 R4 3.16727 0.00452 0.00000 0.01693 0.01693 3.18420 A1 1.95628 0.00001 0.00000 0.00353 0.00353 1.95982 A2 2.84196 0.00157 0.00000 -0.00103 -0.00103 2.84093 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.006353 0.001200 NO Predicted change in Energy=-8.018868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.027476 0.000000 -0.000618 2 9 0 -0.012888 0.000000 2.589067 3 1 0 0.874067 -0.000000 2.861325 4 1 0 -0.166335 -0.000001 0.911062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.590000 0.000000 3 H 2.984533 0.927801 0.000000 4 H 0.932054 1.685006 2.210421 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 641.2491264 7.6230411 7.5334845 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4541667821 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002707 0.000001 0.002472 Rot= 1.000000 -0.000000 -0.000518 0.000000 Ang= -0.06 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) = -200.973648611 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000069961 -0.000000014 -0.003997639 2 9 -0.000498829 -0.000000012 0.004412139 3 1 0.000424353 0.000000004 0.000147261 4 1 0.000144438 0.000000022 -0.000561760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412139 RMS 0.001737815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891842 RMS 0.001352185 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.57D-05 DEPred=-8.02D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2430D-02 Trust test= 1.07D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09301 R2 0.12097 0.27845 R3 -0.04174 -0.02627 0.62590 R4 -0.05222 -0.09265 -0.01841 0.07618 A1 -0.00226 0.00868 0.00693 0.00434 0.01603 A2 -0.02025 -0.04006 -0.00319 0.01952 -0.00565 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.01674 A3 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00625 0.02055 0.28729 0.62612 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64926309D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05969. Iteration 1 RMS(Cart)= 0.00348916 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89439 0.00289 0.00000 0.00000 -0.00000 4.89439 R2 1.76133 0.00106 -0.00100 -0.00005 -0.00104 1.76029 R3 1.75329 0.00045 -0.00006 0.00069 0.00063 1.75392 R4 3.18420 0.00166 0.00101 -0.00182 -0.00080 3.18340 A1 1.95982 0.00003 0.00021 0.00384 0.00405 1.96387 A2 2.84093 0.00060 -0.00006 0.00546 0.00541 2.84634 A3 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14160 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000255 0.000300 YES Maximum Displacement 0.006006 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-6.305106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.025054 -0.000001 -0.001813 2 9 0 -0.012166 -0.000000 2.587919 3 1 0 0.873800 0.000000 2.864504 4 1 0 -0.164369 0.000001 0.910227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.590000 0.000000 3 H 2.989338 0.928136 0.000000 4 H 0.931503 1.684582 2.212915 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 644.1370855 7.6211267 7.5320115 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4532137020 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003784 -0.000002 -0.001692 Rot= 1.000000 0.000000 -0.000489 -0.000000 Ang= 0.06 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) = -200.973649283 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000057518 0.000000014 -0.004564849 2 9 -0.000124860 0.000000013 0.004547340 3 1 0.000057111 -0.000000004 0.000022487 4 1 0.000010231 -0.000000022 -0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564849 RMS 0.001860532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003077983 RMS 0.001417625 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.72D-07 DEPred=-6.31D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.91D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07996 R2 0.10851 0.28047 R3 -0.02111 -0.00995 0.59372 R4 -0.05326 -0.10554 -0.01387 0.08625 A1 -0.00070 0.01039 0.00440 0.00428 0.01585 A2 -0.01843 -0.04239 -0.00510 0.02314 -0.00593 A3 -0.00000 -0.00001 0.00001 0.00000 0.00000 A2 A3 A2 0.01767 A3 0.00000 0.00230 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00579 0.02051 0.30646 0.59379 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.47613567D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34375 -0.34375 Iteration 1 RMS(Cart)= 0.00116419 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89439 0.00308 -0.00000 0.00000 -0.00000 4.89439 R2 1.76029 0.00146 -0.00036 0.00034 -0.00002 1.76027 R3 1.75392 0.00006 0.00022 -0.00012 0.00009 1.75402 R4 3.18340 0.00148 -0.00028 -0.00035 -0.00062 3.18278 A1 1.96387 0.00001 0.00139 -0.00004 0.00135 1.96521 A2 2.84634 0.00051 0.00186 0.00006 0.00192 2.84826 A3 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-2.245404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.024236 0.000001 -0.002255 2 9 0 -0.011912 0.000000 2.587493 3 1 0 0.873659 -0.000000 2.865509 4 1 0 -0.163663 -0.000001 0.910090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.590000 0.000000 3 H 2.990917 0.928186 0.000000 4 H 0.931493 1.684253 2.213527 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 645.2156197 7.6205063 7.5315527 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.4526395361 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.001276 0.000002 -0.000630 Rot= 1.000000 -0.000000 -0.000166 0.000000 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) = -200.973649306 A.U. after 7 cycles NFock= 7 Conv=0.11D-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 0.000062539 -0.000000014 -0.004576553 2 9 -0.000067940 -0.000000013 0.004572866 3 1 0.000002724 0.000000004 0.000001342 4 1 0.000002678 0.000000022 0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576553 RMS 0.001867808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082271 RMS 0.001419492 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.32D-08 DEPred=-2.25D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.43D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08288 R2 0.11163 0.27680 R3 -0.01366 -0.01201 0.58776 R4 -0.05356 -0.09923 -0.00702 0.08025 A1 -0.00015 0.01018 0.00332 0.00480 0.01570 A2 -0.01763 -0.04048 -0.00346 0.02180 -0.00589 A3 0.00000 0.00001 -0.00002 -0.00000 -0.00000 A2 A3 A2 0.01741 A3 -0.00001 0.00230 ITU= 0 0 1 0 Eigenvalues --- 0.00230 0.00561 0.02050 0.29493 0.58782 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.43380261D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.22728 -0.22728 0.00000 Iteration 1 RMS(Cart)= 0.00025347 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000054 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 4.89439 0.00308 -0.00000 0.00000 0.00000 4.89439 R2 1.76027 0.00147 -0.00000 0.00001 0.00000 1.76027 R3 1.75402 0.00000 0.00002 -0.00002 0.00000 1.75402 R4 3.18278 0.00148 -0.00014 -0.00002 -0.00016 3.18262 A1 1.96521 0.00000 0.00031 -0.00005 0.00025 1.96547 A2 2.84826 0.00050 0.00044 0.00003 0.00047 2.84873 A3 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14160 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-4.665011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.59 -DE/DX = 0.0031 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0015 ! ! R3 R(2,3) 0.9282 -DE/DX = 0.0 ! ! R4 R(2,4) 1.6843 -DE/DX = 0.0015 ! ! A1 A(3,2,4) 112.5985 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 163.1932 -DE/DX = 0.0005 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00816499 RMS(Int)= 0.00816242 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00816242 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00816242 Iteration 1 RMS(Cart)= 0.00266610 RMS(Int)= 0.00266494 Iteration 2 RMS(Cart)= 0.00087055 RMS(Int)= 0.00294342 Iteration 3 RMS(Cart)= 0.00028426 RMS(Int)= 0.00313849 Iteration 4 RMS(Cart)= 0.00009282 RMS(Int)= 0.00321086 Iteration 5 RMS(Cart)= 0.00003031 RMS(Int)= 0.00323533 Iteration 6 RMS(Cart)= 0.00000990 RMS(Int)= 0.00324341 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00324606 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00324692 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00324720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.021231 -0.000001 -0.015023 2 9 0 -0.010730 -0.000001 2.594781 3 1 0 0.874696 0.000000 2.873265 4 1 0 -0.162878 0.000001 0.907815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.610000 0.000000 3 H 3.011746 0.928188 0.000000 4 H 0.941024 1.693813 2.222512 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 646.7332070 7.5045368 7.4184549 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2460820893 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004832 -0.000002 -0.004036 Rot= 1.000000 0.000000 -0.000676 -0.000000 Ang= 0.08 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) = -200.973718638 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.001850503 0.000000031 0.005698229 2 9 -0.000057492 0.000000014 0.003728395 3 1 0.000007134 -0.000000005 0.000009045 4 1 0.001900861 -0.000000041 -0.009435668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009435668 RMS 0.003445331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005390396 RMS 0.002666833 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08288 R2 0.11163 0.27680 R3 -0.01366 -0.01201 0.58776 R4 -0.05356 -0.09923 -0.00702 0.08025 A1 -0.00015 0.01018 0.00332 0.00480 0.01570 A2 -0.01763 -0.04048 -0.00346 0.02180 -0.00589 A3 0.00000 0.00001 -0.00002 -0.00000 -0.00000 A2 A3 A2 0.01741 A3 -0.00001 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00561 0.02048 0.29475 0.58782 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68672625D-04 EMin= 2.30001197D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00816595 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93218 -0.00057 0.00000 0.00000 0.00000 4.93218 R2 1.77828 -0.00539 0.00000 -0.01751 -0.01751 1.76077 R3 1.75402 0.00001 0.00000 -0.00017 -0.00017 1.75385 R4 3.20084 0.00428 0.00000 0.01669 0.01669 3.21754 A1 1.96547 0.00001 0.00000 0.00761 0.00761 1.97308 A2 2.85473 0.00143 0.00000 0.00187 0.00187 2.85660 A3 3.14160 -0.00000 0.00000 0.00005 0.00005 3.14165 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.015300 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-8.439386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017975 -0.000007 -0.014459 2 9 0 -0.008409 -0.000006 2.595407 3 1 0 0.874922 0.000002 2.880170 4 1 0 -0.162169 0.000011 0.899718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.610000 0.000000 3 H 3.018814 0.928096 0.000000 4 H 0.931757 1.702646 2.235565 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 651.2787861 7.5008279 7.4154239 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2772461909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.005133 -0.000010 0.001037 Rot= 1.000000 0.000000 -0.000868 -0.000002 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) = -200.973806182 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000029459 0.000000196 -0.003489367 2 9 -0.000033451 0.000000173 0.003752494 3 1 -0.000018650 -0.000000059 -0.000013565 4 1 0.000081560 -0.000000311 -0.000249562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752494 RMS 0.001481225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437477 RMS 0.001125276 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.75D-05 DEPred=-8.44D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6297D-02 Trust test= 1.04D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08871 R2 0.11797 0.27653 R3 -0.01407 -0.01287 0.58777 R4 -0.05439 -0.09431 -0.00663 0.07563 A1 -0.00042 0.00962 0.00332 0.00506 0.01571 A2 -0.01742 -0.03779 -0.00333 0.01976 -0.00581 A3 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 A2 A3 A2 0.01656 A3 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00561 0.02051 0.28638 0.58785 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.52849482D-08 EMin= 2.30001230D-03 Quartic linear search produced a step of 0.02617. Iteration 1 RMS(Cart)= 0.00139923 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93218 0.00244 0.00000 0.00000 -0.00000 4.93218 R2 1.76077 0.00102 -0.00046 0.00000 -0.00045 1.76031 R3 1.75385 -0.00002 -0.00000 -0.00003 -0.00004 1.75381 R4 3.21754 0.00129 0.00044 -0.00102 -0.00058 3.21696 A1 1.97308 -0.00001 0.00020 0.00050 0.00070 1.97378 A2 2.85660 0.00045 0.00005 0.00312 0.00317 2.85977 A3 3.14165 -0.00000 0.00000 -0.00009 -0.00009 3.14156 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-1.121991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.016854 0.000005 -0.014813 2 9 0 -0.008269 0.000004 2.595066 3 1 0 0.874661 -0.000001 2.881001 4 1 0 -0.160927 -0.000008 0.899583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.610000 0.000000 3 H 3.020194 0.928076 0.000000 4 H 0.931518 1.702341 2.235724 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 652.6490249 7.5002825 7.4150681 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2784376540 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.001750 0.000019 -0.000496 Rot= 1.000000 -0.000000 -0.000198 0.000004 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) = -200.973806295 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.000032751 -0.000000130 -0.003739222 2 9 -0.000038591 -0.000000118 0.003741987 3 1 0.000000792 0.000000040 0.000000713 4 1 0.000005048 0.000000208 -0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741987 RMS 0.001527166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002518518 RMS 0.001160250 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-07 DEPred=-1.12D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.33D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09206 R2 0.12007 0.26872 R3 -0.01315 -0.01228 0.58801 R4 -0.05991 -0.10193 -0.00813 0.08286 A1 -0.00067 0.00812 0.00325 0.00485 0.01552 A2 -0.01936 -0.03844 -0.00386 0.02323 -0.00558 A3 0.00007 0.00013 -0.00000 -0.00007 0.00001 A2 A3 A2 0.01765 A3 -0.00005 0.00230 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00558 0.02004 0.29361 0.58806 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.87145889D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21726 -0.21726 Iteration 1 RMS(Cart)= 0.00034495 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 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 4.93218 0.00252 -0.00000 0.00000 0.00000 4.93219 R2 1.76031 0.00120 -0.00010 0.00009 -0.00001 1.76031 R3 1.75381 0.00000 -0.00001 0.00001 0.00000 1.75381 R4 3.21696 0.00122 -0.00013 -0.00008 -0.00020 3.21676 A1 1.97378 0.00000 0.00015 0.00018 0.00033 1.97411 A2 2.85977 0.00040 0.00069 -0.00004 0.00065 2.86042 A3 3.14156 0.00000 -0.00002 0.00009 0.00007 3.14163 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-4.250284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.61 -DE/DX = 0.0025 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0012 ! ! R3 R(2,3) 0.9281 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7023 -DE/DX = 0.0012 ! ! A1 A(3,2,4) 113.0894 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 163.8526 -DE/DX = 0.0004 ! ! A3 L(1,4,2,3,-2) 179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00814760 RMS(Int)= 0.00816806 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00816806 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00816806 Iteration 1 RMS(Cart)= 0.00266412 RMS(Int)= 0.00267052 Iteration 2 RMS(Cart)= 0.00087111 RMS(Int)= 0.00294977 Iteration 3 RMS(Cart)= 0.00028483 RMS(Int)= 0.00314566 Iteration 4 RMS(Cart)= 0.00009314 RMS(Int)= 0.00321845 Iteration 5 RMS(Cart)= 0.00003045 RMS(Int)= 0.00324310 Iteration 6 RMS(Cart)= 0.00000996 RMS(Int)= 0.00325125 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00325392 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00325479 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00325508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.013786 -0.000004 -0.027584 2 9 0 -0.007058 -0.000004 2.602334 3 1 0 0.875701 0.000001 2.888801 4 1 0 -0.160110 0.000007 0.897286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.630000 0.000000 3 H 3.041085 0.928076 0.000000 4 H 0.941076 1.711903 2.244780 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 654.2544754 7.3870256 7.3045517 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.0742059135 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004829 -0.000015 -0.004057 Rot= 1.000000 0.000000 -0.000671 -0.000003 Ang= 0.08 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) = -200.973844637 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.001775453 0.000000232 0.006541263 2 9 -0.000032448 0.000000105 0.002966291 3 1 0.000006195 -0.000000035 0.000008215 4 1 0.001801706 -0.000000302 -0.009515769 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515769 RMS 0.003518243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005661386 RMS 0.002713420 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09206 R2 0.12007 0.26872 R3 -0.01315 -0.01228 0.58801 R4 -0.05991 -0.10193 -0.00813 0.08286 A1 -0.00067 0.00812 0.00325 0.00485 0.01552 A2 -0.01936 -0.03844 -0.00386 0.02323 -0.00558 A3 0.00007 0.00013 -0.00000 -0.00007 0.00001 A2 A3 A2 0.01765 A3 -0.00005 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00559 0.02001 0.29344 0.58806 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70310453D-04 EMin= 2.30029144D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676766 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.96998 -0.00111 0.00000 0.00000 0.00000 4.96998 R2 1.77838 -0.00566 0.00000 -0.01758 -0.01759 1.76079 R3 1.75381 0.00001 0.00000 -0.00014 -0.00014 1.75367 R4 3.23503 0.00407 0.00000 0.01768 0.01768 3.25271 A1 1.97411 0.00001 0.00000 0.00396 0.00396 1.97808 A2 2.86622 0.00130 0.00000 -0.00094 -0.00094 2.86528 A3 3.14163 -0.00000 0.00000 0.00136 0.00136 3.14298 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.014464 0.001800 NO RMS Displacement 0.006767 0.001200 NO Predicted change in Energy=-8.520931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.012067 -0.000181 -0.026033 2 9 0 -0.005521 -0.000162 2.603909 3 1 0 0.876198 0.000054 2.893329 4 1 0 -0.160425 0.000288 0.889632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.630000 0.000000 3 H 3.044568 0.928004 0.000000 4 H 0.931770 1.721261 2.255967 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 656.4473095 7.3847599 7.3026086 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1070593819 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002736 -0.000278 0.002439 Rot= 1.000000 0.000003 -0.000510 -0.000056 Ang= 0.06 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) = -200.973933061 A.U. after 8 cycles NFock= 8 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 -0.000042624 0.000004957 -0.002726142 2 9 0.000011332 0.000004312 0.002972912 3 1 -0.000034002 -0.000001451 0.000000996 4 1 0.000065294 -0.000007818 -0.000247766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972912 RMS 0.001166866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921996 RMS 0.000888666 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.84D-05 DEPred=-8.52D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5919D-02 Trust test= 1.04D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08919 R2 0.11834 0.27397 R3 -0.01373 -0.01352 0.58802 R4 -0.05489 -0.09577 -0.00756 0.07562 A1 -0.00032 0.00886 0.00325 0.00449 0.01552 A2 -0.01725 -0.03540 -0.00368 0.02040 -0.00569 A3 -0.00004 -0.00009 -0.00000 0.00004 0.00001 A2 A3 A2 0.01659 A3 -0.00002 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00559 0.02001 0.28551 0.58810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26639620D-07 EMin= 2.30049629D-03 Quartic linear search produced a step of 0.02638. Iteration 1 RMS(Cart)= 0.00305159 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.96998 0.00192 0.00000 0.00000 -0.00000 4.96998 R2 1.76079 0.00078 -0.00046 -0.00001 -0.00047 1.76032 R3 1.75367 -0.00003 -0.00000 -0.00006 -0.00007 1.75361 R4 3.25271 0.00105 0.00047 -0.00151 -0.00104 3.25167 A1 1.97808 0.00002 0.00010 0.00347 0.00357 1.98165 A2 2.86528 0.00036 -0.00002 0.00482 0.00480 2.87008 A3 3.14298 -0.00001 0.00004 -0.00245 -0.00242 3.14056 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004940 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-1.790559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.009941 0.000135 -0.027069 2 9 0 -0.004738 0.000117 2.602889 3 1 0 0.875741 -0.000039 2.895943 4 1 0 -0.158624 -0.000213 0.889074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.629999 0.000000 3 H 3.048543 0.927968 0.000000 4 H 0.931522 1.720709 2.257750 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 659.6615950 7.3832125 7.3014912 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1072851759 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003278 0.000497 -0.001489 Rot= 1.000000 -0.000007 -0.000444 0.000098 Ang= -0.05 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) = -200.973933235 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000014542 -0.000003537 -0.002981536 2 9 -0.000016136 -0.000003151 0.002982181 3 1 -0.000001008 0.000001047 0.000001536 4 1 0.000002603 0.000005641 -0.000002181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982181 RMS 0.001217357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006747 RMS 0.000924750 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-07 DEPred=-1.79D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.56D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09041 R2 0.12244 0.28575 R3 -0.01371 -0.01292 0.58788 R4 -0.05362 -0.09458 -0.00673 0.07217 A1 0.00010 0.00941 0.00348 0.00362 0.01530 A2 -0.01708 -0.03603 -0.00336 0.01873 -0.00614 A3 0.00103 0.00226 0.00034 -0.00075 -0.00015 A2 A3 A2 0.01589 A3 -0.00061 0.00248 ITU= 0 1 0 Eigenvalues --- 0.00241 0.00543 0.01994 0.28871 0.58797 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.65505319D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03342 -0.03342 Iteration 1 RMS(Cart)= 0.00055759 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.96998 0.00201 -0.00000 0.00000 0.00000 4.96998 R2 1.76032 0.00096 -0.00002 0.00000 -0.00002 1.76031 R3 1.75361 -0.00000 -0.00000 -0.00000 -0.00000 1.75360 R4 3.25167 0.00097 -0.00003 -0.00017 -0.00020 3.25147 A1 1.98165 0.00000 0.00012 0.00043 0.00055 1.98220 A2 2.87008 0.00031 0.00016 0.00055 0.00071 2.87079 A3 3.14056 0.00000 -0.00008 0.00179 0.00171 3.14227 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-9.061235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.63 -DE/DX = 0.002 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.001 ! ! R3 R(2,3) 0.928 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7207 -DE/DX = 0.001 ! ! A1 A(3,2,4) 113.5402 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 164.4436 -DE/DX = 0.0003 ! ! A3 L(1,4,2,3,-2) 179.9411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00813262 RMS(Int)= 0.00817305 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00817305 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00817305 Iteration 1 RMS(Cart)= 0.00266225 RMS(Int)= 0.00267521 Iteration 2 RMS(Cart)= 0.00087152 RMS(Int)= 0.00295511 Iteration 3 RMS(Cart)= 0.00028531 RMS(Int)= 0.00315171 Iteration 4 RMS(Cart)= 0.00009340 RMS(Int)= 0.00322486 Iteration 5 RMS(Cart)= 0.00003058 RMS(Int)= 0.00324966 Iteration 6 RMS(Cart)= 0.00001001 RMS(Int)= 0.00325786 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00326056 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00326144 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00326173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.006823 -0.000087 -0.039860 2 9 0 -0.003465 -0.000079 2.610120 3 1 0 0.876787 0.000026 2.903849 4 1 0 -0.157826 0.000139 0.886727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.650000 0.000000 3 H 3.069570 0.927966 0.000000 4 H 0.941102 1.730292 2.266982 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 661.3817247 7.2725432 7.1934442 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9052614904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004810 -0.000349 -0.004103 Rot= 1.000000 0.000005 -0.000670 -0.000070 Ang= 0.08 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) = -200.973943445 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.001699886 0.000004669 0.007302687 2 9 -0.000015760 0.000002057 0.002271448 3 1 0.000006044 -0.000000677 0.000007691 4 1 0.001709602 -0.000006049 -0.009581826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009581826 RMS 0.003606855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005906014 RMS 0.002773290 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09041 R2 0.12244 0.28575 R3 -0.01371 -0.01292 0.58788 R4 -0.05362 -0.09458 -0.00673 0.07217 A1 0.00010 0.00941 0.00348 0.00362 0.01530 A2 -0.01708 -0.03603 -0.00336 0.01873 -0.00614 A3 0.00103 0.00226 0.00034 -0.00075 -0.00015 A2 A3 A2 0.01589 A3 -0.00061 0.00248 ITU= 0 Eigenvalues --- 0.00241 0.00543 0.01992 0.28851 0.58797 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.76055500D-04 EMin= 2.40963075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915607 RMS(Int)= 0.00007878 Iteration 2 RMS(Cart)= 0.00005312 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00777 -0.00161 0.00000 0.00000 -0.00000 5.00777 R2 1.77843 -0.00591 0.00000 -0.01809 -0.01806 1.76036 R3 1.75360 0.00001 0.00000 -0.00024 -0.00024 1.75337 R4 3.26978 0.00387 0.00000 0.01769 0.01771 3.28749 A1 1.98220 0.00001 0.00000 0.00798 0.00798 1.99017 A2 2.87640 0.00119 0.00000 0.00070 0.00071 2.87711 A3 3.14227 -0.00000 0.00000 0.01995 0.01995 3.16222 Item Value Threshold Converged? Maximum Force 0.005136 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.015978 0.001800 NO RMS Displacement 0.009179 0.001200 NO Predicted change in Energy=-8.816759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.003896 -0.002654 -0.039138 2 9 0 -0.000980 -0.002331 2.610858 3 1 0 0.877023 0.000771 2.910845 4 1 0 -0.157619 0.004214 0.878272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.650000 0.000000 3 H 3.076485 0.927842 0.000000 4 H 0.931544 1.739664 2.280756 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 666.1313666 7.2689543 7.1905006 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9381489186 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004540 -0.004021 0.001224 Rot= 0.999999 0.000051 -0.000827 -0.000805 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) = -200.974031982 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000019438 0.000070002 -0.002253926 2 9 -0.000040061 0.000060634 0.002301047 3 1 0.000019356 -0.000019830 -0.000007553 4 1 0.000040142 -0.000110805 -0.000039568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301047 RMS 0.000931032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530981 RMS 0.000706486 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.85D-05 DEPred=-8.82D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.0454D-01 9.9590D-02 Trust test= 1.00D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08957 R2 0.11891 0.27453 R3 -0.01344 -0.01235 0.58788 R4 -0.05470 -0.09518 -0.00699 0.07508 A1 -0.00032 0.00852 0.00348 0.00404 0.01531 A2 -0.01687 -0.03507 -0.00344 0.01909 -0.00602 A3 -0.00041 -0.00078 0.00034 0.00067 -0.00014 A2 A3 A2 0.01584 A3 -0.00018 0.00251 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00543 0.01999 0.28412 0.58795 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.24653192D-06 EMin= 2.45548764D-03 Quartic linear search produced a step of -0.00500. Iteration 1 RMS(Cart)= 0.00570572 RMS(Int)= 0.00005966 Iteration 2 RMS(Cart)= 0.00005662 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00777 0.00153 0.00000 0.00000 -0.00000 5.00777 R2 1.76036 0.00071 0.00009 -0.00028 -0.00014 1.76023 R3 1.75337 0.00002 0.00000 0.00005 0.00005 1.75342 R4 3.28749 0.00076 -0.00009 -0.00015 -0.00018 3.28731 A1 1.99017 -0.00002 -0.00004 -0.00123 -0.00127 1.98891 A2 2.87711 0.00026 -0.00000 0.00088 0.00090 2.87801 A3 3.16222 -0.00008 -0.00010 -0.02940 -0.02950 3.13272 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011395 0.001800 NO RMS Displacement 0.005704 0.001200 NO Predicted change in Energy=-1.206349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.003848 0.001165 -0.038951 2 9 0 -0.001294 0.000975 2.611043 3 1 0 0.877002 -0.000324 2.910264 4 1 0 -0.157238 -0.001816 0.878481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.649999 0.000000 3 H 3.075755 0.927868 0.000000 4 H 0.931471 1.739569 2.279868 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 665.8265680 7.2692532 7.1907492 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9390172706 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000079 0.005969 0.000277 Rot= 0.999999 -0.000082 0.000036 0.001178 Ang= -0.14 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) = -200.974032636 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000004742 -0.000029804 -0.002334237 2 9 -0.000001370 -0.000026226 0.002294345 3 1 -0.000007522 0.000008613 -0.000002872 4 1 0.000004149 0.000047416 0.000042763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334237 RMS 0.000945098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555651 RMS 0.000717223 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.55D-07 DEPred=-1.21D-06 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8614D-02 Trust test= 5.43D-01 RLast= 2.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08950 R2 0.11832 0.27221 R3 -0.01358 -0.01258 0.58795 R4 -0.05521 -0.09599 -0.00672 0.07601 A1 -0.00045 0.00810 0.00347 0.00398 0.01524 A2 -0.01655 -0.03408 -0.00343 0.01916 -0.00586 A3 0.00011 -0.00008 0.00003 -0.00048 -0.00013 A2 A3 A2 0.01548 A3 -0.00014 0.00378 ITU= 1 1 0 Eigenvalues --- 0.00378 0.00533 0.01972 0.28372 0.58803 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.97261152D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71603 0.28397 Iteration 1 RMS(Cart)= 0.00185374 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00777 0.00156 0.00000 0.00000 0.00000 5.00777 R2 1.76023 0.00077 0.00004 0.00004 0.00007 1.76029 R3 1.75342 -0.00001 -0.00001 0.00000 -0.00001 1.75340 R4 3.28731 0.00073 0.00005 -0.00065 -0.00061 3.28670 A1 1.98891 -0.00000 0.00036 0.00048 0.00084 1.98974 A2 2.87801 0.00023 -0.00025 0.00203 0.00177 2.87978 A3 3.13272 0.00003 0.00838 0.00004 0.00842 3.14114 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-1.597055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.003167 0.000074 -0.039264 2 9 0 -0.001123 0.000033 2.610733 3 1 0 0.876836 -0.000013 2.910923 4 1 0 -0.156561 -0.000093 0.878445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.650000 0.000000 3 H 3.076833 0.927860 0.000000 4 H 0.931506 1.739248 2.280105 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 666.8202825 7.2688492 7.1904676 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9387998701 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.41D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001045 -0.001705 -0.000453 Rot= 1.000000 0.000024 -0.000130 -0.000336 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) = -200.974032795 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.000004204 -0.000001493 -0.002298805 2 9 -0.000004965 -0.000001359 0.002294542 3 1 0.000000257 0.000000436 -0.000000609 4 1 0.000000505 0.000002415 0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298805 RMS 0.000937617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544001 RMS 0.000711694 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-1.60D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 8.67D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08972 R2 0.11918 0.27471 R3 -0.01355 -0.01260 0.58797 R4 -0.05496 -0.09602 -0.00684 0.07510 A1 -0.00026 0.00843 0.00343 0.00370 0.01520 A2 -0.01686 -0.03464 -0.00350 0.01954 -0.00583 A3 0.00003 0.00010 0.00000 -0.00003 0.00002 A2 A3 A2 0.01587 A3 0.00004 0.00376 ITU= 0 1 1 0 Eigenvalues --- 0.00376 0.00546 0.01956 0.28491 0.58805 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.67841441D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01855 -0.02761 0.00906 Iteration 1 RMS(Cart)= 0.00008909 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00777 0.00154 0.00000 0.00000 -0.00000 5.00777 R2 1.76029 0.00074 0.00000 0.00001 0.00001 1.76030 R3 1.75340 0.00000 -0.00000 0.00000 0.00000 1.75340 R4 3.28670 0.00075 -0.00001 -0.00001 -0.00002 3.28668 A1 1.98974 -0.00000 0.00003 -0.00010 -0.00007 1.98967 A2 2.87978 0.00023 0.00002 0.00002 0.00005 2.87983 A3 3.14114 0.00000 0.00042 0.00000 0.00043 3.14157 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.093848D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.65 -DE/DX = 0.0015 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0007 ! ! R3 R(2,3) 0.9279 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7392 -DE/DX = 0.0007 ! ! A1 A(3,2,4) 114.004 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 164.9991 -DE/DX = 0.0002 ! ! A3 L(1,4,2,3,-2) 179.9741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00811924 RMS(Int)= 0.00817664 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00817664 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00817664 Iteration 1 RMS(Cart)= 0.00266077 RMS(Int)= 0.00267931 Iteration 2 RMS(Cart)= 0.00087190 RMS(Int)= 0.00295978 Iteration 3 RMS(Cart)= 0.00028571 RMS(Int)= 0.00315699 Iteration 4 RMS(Cart)= 0.00009362 RMS(Int)= 0.00323044 Iteration 5 RMS(Cart)= 0.00003068 RMS(Int)= 0.00325537 Iteration 6 RMS(Cart)= 0.00001005 RMS(Int)= 0.00326362 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00326634 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00326723 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00326752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000365 0.000019 -0.051862 2 9 0 0.000026 -0.000015 2.618138 3 1 0 0.877964 0.000002 2.918389 4 1 0 -0.156035 -0.000006 0.876172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.670000 0.000000 3 H 3.097188 0.927861 0.000000 4 H 0.941121 1.748942 2.289062 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 668.0308154 7.1610000 7.0850513 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7391450859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004239 -0.000086 -0.003842 Rot= 1.000000 0.000001 -0.000587 -0.000017 Ang= 0.07 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) = -200.974017230 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.001629484 -0.000000316 0.008003237 2 9 -0.000004346 -0.000000094 0.001639189 3 1 0.000004698 0.000000024 0.000007211 4 1 0.001629132 0.000000386 -0.009649637 ------------------------------------------------------------------- Cartesian Forces: Max 0.009649637 RMS 0.003709937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006136473 RMS 0.002845489 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08972 R2 0.11918 0.27471 R3 -0.01355 -0.01260 0.58797 R4 -0.05496 -0.09602 -0.00684 0.07510 A1 -0.00026 0.00843 0.00343 0.00370 0.01520 A2 -0.01686 -0.03464 -0.00350 0.01954 -0.00583 A3 0.00003 0.00010 0.00000 -0.00003 0.00002 A2 A3 A2 0.01587 A3 0.00004 0.00376 ITU= 0 Eigenvalues --- 0.00376 0.00547 0.01955 0.28476 0.58805 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78388418D-04 EMin= 3.76315535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00740663 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 -0.00205 0.00000 0.00000 0.00000 5.04557 R2 1.77846 -0.00614 0.00000 -0.01822 -0.01823 1.76024 R3 1.75340 0.00001 0.00000 -0.00021 -0.00021 1.75320 R4 3.30502 0.00369 0.00000 0.01851 0.01851 3.32353 A1 1.98967 0.00001 0.00000 0.00557 0.00557 1.99524 A2 2.88528 0.00110 0.00000 -0.00159 -0.00159 2.88369 A3 3.14157 0.00000 0.00000 0.00059 0.00059 3.14216 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.015479 0.001800 NO RMS Displacement 0.007406 0.001200 NO Predicted change in Energy=-8.925697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.001383 -0.000057 -0.050452 2 9 0 0.001981 -0.000080 2.619546 3 1 0 0.878438 0.000024 2.923762 4 1 0 -0.156716 0.000114 0.867981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.670000 0.000000 3 H 3.101618 0.927752 0.000000 4 H 0.931477 1.758739 2.301690 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 670.9980684 7.1583951 7.0828334 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7735065061 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002715 -0.000118 0.002209 Rot= 1.000000 0.000002 -0.000565 -0.000023 Ang= 0.06 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) = -200.974107358 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000017309 0.000001901 -0.001678263 2 9 -0.000015461 0.000001595 0.001661988 3 1 0.000006122 -0.000000526 -0.000000909 4 1 0.000026648 -0.000002970 0.000017184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678263 RMS 0.000681932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124066 RMS 0.000518310 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.01D-05 DEPred=-8.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9870D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09019 R2 0.11953 0.27407 R3 -0.01345 -0.01239 0.58797 R4 -0.05549 -0.09651 -0.00694 0.07570 A1 -0.00037 0.00820 0.00343 0.00381 0.01520 A2 -0.01642 -0.03353 -0.00353 0.01913 -0.00580 A3 -0.00001 0.00002 0.00000 0.00001 0.00002 A2 A3 A2 0.01558 A3 0.00005 0.00376 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00547 0.01959 0.28472 0.58804 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15945387D-07 EMin= 3.76323467D-03 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00183929 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 0.00112 -0.00000 0.00000 -0.00000 5.04557 R2 1.76024 0.00054 0.00004 -0.00001 0.00003 1.76027 R3 1.75320 0.00001 0.00000 0.00001 0.00001 1.75321 R4 3.32353 0.00053 -0.00004 -0.00113 -0.00116 3.32238 A1 1.99524 -0.00001 -0.00001 0.00141 0.00140 1.99664 A2 2.88369 0.00019 0.00000 0.00383 0.00383 2.88752 A3 3.14216 -0.00000 -0.00000 -0.00057 -0.00057 3.14159 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-6.175556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.002806 0.000016 -0.051028 2 9 0 0.002260 -0.000018 2.618967 3 1 0 0.878094 0.000003 2.924989 4 1 0 -0.155229 -0.000002 0.867909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.670000 0.000000 3 H 3.103653 0.927758 0.000000 4 H 0.931493 1.758125 2.302028 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 672.9725815 7.1576598 7.0823329 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.7732937553 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002178 0.000115 -0.000837 Rot= 1.000000 -0.000002 -0.000258 0.000022 Ang= -0.03 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) = -200.974107420 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 -0.000005115 0.000000005 -0.001663401 2 9 0.000002297 -0.000000035 0.001665672 3 1 -0.000000542 0.000000004 -0.000000489 4 1 0.000003360 0.000000026 -0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665672 RMS 0.000679547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118751 RMS 0.000515782 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.25D-08 DEPred=-6.18D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09025 R2 0.11965 0.27416 R3 -0.01339 -0.01218 0.58804 R4 -0.05554 -0.09684 -0.00691 0.07544 A1 -0.00040 0.00804 0.00343 0.00370 0.01516 A2 -0.01618 -0.03256 -0.00336 0.01956 -0.00568 A3 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 A2 A3 A2 0.01563 A3 0.00002 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00377 0.00546 0.01936 0.28465 0.58810 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.04386640D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09604 -0.09604 Iteration 1 RMS(Cart)= 0.00017848 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 0.00112 -0.00000 0.00000 0.00000 5.04557 R2 1.76027 0.00054 0.00000 -0.00001 -0.00000 1.76026 R3 1.75321 -0.00000 0.00000 -0.00000 -0.00000 1.75321 R4 3.32238 0.00054 -0.00011 0.00000 -0.00011 3.32227 A1 1.99664 -0.00000 0.00013 -0.00001 0.00013 1.99677 A2 2.88752 0.00016 0.00037 0.00001 0.00038 2.88790 A3 3.14159 0.00000 -0.00005 0.00006 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.577726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.67 -DE/DX = 0.0011 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0005 ! ! R3 R(2,3) 0.9278 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7581 -DE/DX = 0.0005 ! ! A1 A(3,2,4) 114.399 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 165.4429 -DE/DX = 0.0002 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00810823 RMS(Int)= 0.00818049 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00818049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00818049 Iteration 1 RMS(Cart)= 0.00265924 RMS(Int)= 0.00268269 Iteration 2 RMS(Cart)= 0.00087214 RMS(Int)= 0.00296363 Iteration 3 RMS(Cart)= 0.00028604 RMS(Int)= 0.00316135 Iteration 4 RMS(Cart)= 0.00009381 RMS(Int)= 0.00323506 Iteration 5 RMS(Cart)= 0.00003077 RMS(Int)= 0.00326010 Iteration 6 RMS(Cart)= 0.00001009 RMS(Int)= 0.00326840 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00327113 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00327203 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005743 0.000016 -0.063670 2 9 0 0.003460 -0.000018 2.626314 3 1 0 0.879205 0.000003 2.932590 4 1 0 -0.154603 -0.000001 0.865603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690000 0.000000 3 H 3.124214 0.927758 0.000000 4 H 0.941121 1.767791 2.311103 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 674.3817384 7.0521997 6.9792161 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5758153519 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004365 -0.000000 -0.003920 Rot= 1.000000 0.000000 -0.000600 -0.000000 Ang= 0.07 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) = -200.974068529 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.001560078 -0.000000176 0.008635743 2 9 0.000001507 -0.000000022 0.001065129 3 1 0.000003982 0.000000003 0.000007149 4 1 0.001554589 0.000000195 -0.009708022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708022 RMS 0.003816706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006344792 RMS 0.002921499 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09025 R2 0.11965 0.27416 R3 -0.01339 -0.01218 0.58804 R4 -0.05554 -0.09684 -0.00691 0.07544 A1 -0.00040 0.00804 0.00343 0.00370 0.01516 A2 -0.01618 -0.03256 -0.00336 0.01956 -0.00568 A3 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 A2 A3 A2 0.01563 A3 0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00547 0.01934 0.28450 0.58810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79436118D-04 EMin= 3.76841685D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00750044 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 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 5.08336 -0.00246 0.00000 0.00000 0.00000 5.08336 R2 1.77846 -0.00634 0.00000 -0.01824 -0.01825 1.76022 R3 1.75321 0.00001 0.00000 -0.00019 -0.00019 1.75302 R4 3.34064 0.00352 0.00000 0.01815 0.01815 3.35879 A1 1.99677 0.00001 0.00000 0.00573 0.00573 2.00250 A2 2.89322 0.00102 0.00000 -0.00028 -0.00028 2.89294 A3 3.14159 0.00000 0.00000 -0.00022 -0.00022 3.14137 Item Value Threshold Converged? Maximum Force 0.005159 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.015446 0.001800 NO RMS Displacement 0.007498 0.001200 NO Predicted change in Energy=-8.978030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.007883 0.000043 -0.062379 2 9 0 0.005440 0.000005 2.627588 3 1 0 0.879551 -0.000004 2.938198 4 1 0 -0.154790 -0.000044 0.857429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.690000 0.000000 3 H 3.129058 0.927658 0.000000 4 H 0.931466 1.777396 2.323674 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 677.9775526 7.0494927 6.9769476 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.6106650461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003290 0.000042 0.002025 Rot= 1.000000 -0.000001 -0.000624 0.000008 Ang= -0.07 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) = -200.974159409 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000015095 -0.000000699 -0.001089181 2 9 0.000000150 -0.000000614 0.001092588 3 1 0.000000477 0.000000193 0.000000652 4 1 0.000014469 0.000001120 -0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092588 RMS 0.000445395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734143 RMS 0.000338567 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.09D-05 DEPred=-8.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9107D-02 Trust test= 1.01D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09056 R2 0.11981 0.27346 R3 -0.01337 -0.01215 0.58804 R4 -0.05588 -0.09704 -0.00692 0.07579 A1 -0.00041 0.00802 0.00343 0.00371 0.01516 A2 -0.01597 -0.03199 -0.00336 0.01937 -0.00568 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01549 A3 0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00547 0.01936 0.28425 0.58810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53048129D-08 EMin= 3.76842743D-03 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00110473 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08336 0.00073 0.00000 0.00000 -0.00000 5.08336 R2 1.76022 0.00035 -0.00001 -0.00000 -0.00001 1.76021 R3 1.75302 0.00000 -0.00000 0.00000 0.00000 1.75302 R4 3.35879 0.00036 0.00001 -0.00062 -0.00061 3.35819 A1 2.00250 0.00000 0.00000 0.00100 0.00100 2.00349 A2 2.89294 0.00012 -0.00000 0.00215 0.00215 2.89509 A3 3.14137 0.00000 -0.00000 0.00018 0.00018 3.14155 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-1.825093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.69 -DE/DX = 0.0007 ! ! R2 R(1,4) 0.9315 -DE/DX = 0.0003 ! ! R3 R(2,3) 0.9277 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7774 -DE/DX = 0.0004 ! ! A1 A(3,2,4) 114.7345 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 165.7535 -DE/DX = 0.0001 ! ! A3 L(1,4,2,3,-2) 179.9875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00809813 RMS(Int)= 0.00818331 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00818331 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00818331 Iteration 1 RMS(Cart)= 0.00265807 RMS(Int)= 0.00268579 Iteration 2 RMS(Cart)= 0.00087240 RMS(Int)= 0.00296715 Iteration 3 RMS(Cart)= 0.00028633 RMS(Int)= 0.00316533 Iteration 4 RMS(Cart)= 0.00009398 RMS(Int)= 0.00323927 Iteration 5 RMS(Cart)= 0.00003084 RMS(Int)= 0.00326441 Iteration 6 RMS(Cart)= 0.00001012 RMS(Int)= 0.00327275 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00327549 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00327640 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.011517 0.000021 -0.075304 2 9 0 0.006835 -0.000014 2.634633 3 1 0 0.880507 0.000002 2.946478 4 1 0 -0.153506 -0.000008 0.855031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.710000 0.000000 3 H 3.150694 0.927658 0.000000 4 H 0.941108 1.786811 2.333096 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 680.4323678 6.9460399 6.8758493 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4151930649 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.005348 -0.000035 -0.004347 Rot= 1.000000 0.000001 -0.000720 -0.000007 Ang= 0.08 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) = -200.974099391 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.001493373 -0.000000428 0.009209006 2 9 0.000003479 -0.000000116 0.000545118 3 1 0.000003095 0.000000035 0.000007336 4 1 0.001486799 0.000000510 -0.009761459 ------------------------------------------------------------------- Cartesian Forces: Max 0.009761459 RMS 0.003924600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006535039 RMS 0.002999239 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09056 R2 0.11981 0.27346 R3 -0.01337 -0.01215 0.58804 R4 -0.05588 -0.09704 -0.00692 0.07579 A1 -0.00041 0.00802 0.00343 0.00371 0.01516 A2 -0.01597 -0.03199 -0.00336 0.01937 -0.00568 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01549 A3 0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00548 0.01933 0.28404 0.58810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80948444D-04 EMin= 3.76842939D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00733379 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.12116 -0.00283 0.00000 0.00000 0.00000 5.12116 R2 1.77844 -0.00654 0.00000 -0.01832 -0.01832 1.76012 R3 1.75302 0.00001 0.00000 -0.00019 -0.00019 1.75283 R4 3.37658 0.00337 0.00000 0.01854 0.01854 3.39512 A1 2.00349 0.00001 0.00000 0.00529 0.00529 2.00879 A2 2.90028 0.00095 0.00000 -0.00137 -0.00137 2.89891 A3 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.005170 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.015432 0.001800 NO RMS Displacement 0.007333 0.001200 NO Predicted change in Energy=-9.053829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.013207 0.000017 -0.073824 2 9 0 0.008733 -0.000017 2.636087 3 1 0 0.880940 0.000003 2.951709 4 1 0 -0.154147 -0.000003 0.846864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.710000 0.000000 3 H 3.154893 0.927557 0.000000 4 H 0.931413 1.796621 2.345587 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 683.5249079 6.9435991 6.8737718 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4506466283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002580 -0.000006 0.002290 Rot= 1.000000 0.000000 -0.000540 -0.000001 Ang= 0.06 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) = -200.974190910 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000015288 -0.000000030 -0.000586374 2 9 -0.000005277 -0.000000038 0.000575614 3 1 0.000003719 0.000000010 0.000001798 4 1 0.000016846 0.000000058 0.000008962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586374 RMS 0.000237313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391973 RMS 0.000180934 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.15D-05 DEPred=-9.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9894D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09092 R2 0.12019 0.27345 R3 -0.01330 -0.01200 0.58804 R4 -0.05617 -0.09728 -0.00700 0.07601 A1 -0.00041 0.00801 0.00343 0.00372 0.01516 A2 -0.01566 -0.03123 -0.00338 0.01903 -0.00567 A3 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01529 A3 0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00549 0.01935 0.28408 0.58810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.04156989D-08 EMin= 3.76842915D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00143942 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.12116 0.00039 -0.00000 0.00000 -0.00000 5.12116 R2 1.76012 0.00019 0.00002 -0.00001 0.00001 1.76013 R3 1.75283 0.00000 0.00000 0.00001 0.00001 1.75284 R4 3.39512 0.00018 -0.00002 -0.00079 -0.00080 3.39432 A1 2.00879 0.00000 -0.00000 0.00129 0.00129 2.01007 A2 2.89891 0.00007 0.00000 0.00282 0.00282 2.90173 A3 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.094047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.014305 0.000018 -0.074279 2 9 0 0.009006 -0.000016 2.635620 3 1 0 0.880671 0.000002 2.952747 4 1 0 -0.153053 -0.000004 0.846749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.710000 0.000000 3 H 3.156559 0.927561 0.000000 4 H 0.931420 1.796197 2.346021 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 685.1821433 6.9430136 6.8733651 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.4503780769 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001660 0.000002 -0.000670 Rot= 1.000000 -0.000000 -0.000204 0.000000 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) = -200.974190943 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 -0.000005768 -0.000000060 -0.000579437 2 9 0.000005097 -0.000000063 0.000580092 3 1 -0.000000548 0.000000018 0.000000143 4 1 0.000001219 0.000000105 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580092 RMS 0.000236699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389517 RMS 0.000179645 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.22D-08 DEPred=-3.09D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09095 R2 0.12020 0.27344 R3 -0.01324 -0.01206 0.58812 R4 -0.05625 -0.09727 -0.00718 0.07628 A1 -0.00042 0.00799 0.00340 0.00373 0.01515 A2 -0.01547 -0.03156 -0.00327 0.01841 -0.00584 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01476 A3 -0.00001 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00377 0.00523 0.01945 0.28399 0.58817 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.64640177D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07885 -0.07885 Iteration 1 RMS(Cart)= 0.00011936 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 5.12116 0.00039 -0.00000 0.00000 0.00000 5.12116 R2 1.76013 0.00019 0.00000 -0.00000 -0.00000 1.76013 R3 1.75284 -0.00000 0.00000 -0.00000 -0.00000 1.75284 R4 3.39432 0.00019 -0.00006 0.00001 -0.00006 3.39426 A1 2.01007 0.00000 0.00010 0.00002 0.00013 2.01020 A2 2.90173 0.00005 0.00022 -0.00001 0.00021 2.90194 A3 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.488443D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.71 -DE/DX = 0.0004 ! ! R2 R(1,4) 0.9314 -DE/DX = 0.0002 ! ! R3 R(2,3) 0.9276 -DE/DX = 0.0 ! ! R4 R(2,4) 1.7962 -DE/DX = 0.0002 ! ! A1 A(3,2,4) 115.1687 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 166.2566 -DE/DX = 0.0001 ! ! A3 L(1,4,2,3,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00808892 RMS(Int)= 0.00818625 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00818625 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00818625 Iteration 1 RMS(Cart)= 0.00265673 RMS(Int)= 0.00268848 Iteration 2 RMS(Cart)= 0.00087256 RMS(Int)= 0.00297021 Iteration 3 RMS(Cart)= 0.00028658 RMS(Int)= 0.00316880 Iteration 4 RMS(Cart)= 0.00009412 RMS(Int)= 0.00324295 Iteration 5 RMS(Cart)= 0.00003091 RMS(Int)= 0.00326818 Iteration 6 RMS(Cart)= 0.00001015 RMS(Int)= 0.00327656 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00327932 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00328022 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.017186 0.000016 -0.086875 2 9 0 0.010226 -0.000018 2.642987 3 1 0 0.881821 0.000003 2.960304 4 1 0 -0.152542 -0.000001 0.844422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.730000 0.000000 3 H 3.177029 0.927560 0.000000 4 H 0.941082 1.805915 2.355178 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 686.5216613 6.8422983 6.7747767 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2571447577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004128 -0.000004 -0.003879 Rot= 1.000000 0.000000 -0.000566 -0.000001 Ang= 0.06 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) = -200.974111800 A.U. after 8 cycles NFock= 8 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 -0.001424378 -0.000000187 0.009727522 2 9 0.000002138 -0.000000010 0.000076249 3 1 0.000002729 0.000000003 0.000007301 4 1 0.001419511 0.000000194 -0.009811071 ------------------------------------------------------------------- Cartesian Forces: Max 0.009811071 RMS 0.004030421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006707368 RMS 0.003075926 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09095 R2 0.12020 0.27344 R3 -0.01324 -0.01206 0.58812 R4 -0.05625 -0.09727 -0.00718 0.07628 A1 -0.00042 0.00799 0.00340 0.00373 0.01515 A2 -0.01547 -0.03156 -0.00327 0.01841 -0.00584 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01476 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00524 0.01944 0.28386 0.58817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82023042D-04 EMin= 3.76872516D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00738675 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 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 5.15895 -0.00316 0.00000 0.00000 0.00000 5.15895 R2 1.77839 -0.00671 0.00000 -0.01835 -0.01835 1.76003 R3 1.75284 0.00001 0.00000 -0.00018 -0.00018 1.75266 R4 3.41268 0.00323 0.00000 0.01846 0.01846 3.43114 A1 2.01020 0.00001 0.00000 0.00542 0.00542 2.01562 A2 2.90701 0.00088 0.00000 -0.00095 -0.00095 2.90605 A3 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.002925 0.000300 NO Maximum Displacement 0.015466 0.001800 NO RMS Displacement 0.007386 0.001200 NO Predicted change in Energy=-9.107596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.018991 0.000020 -0.085434 2 9 0 0.012152 -0.000014 2.644388 3 1 0 0.882201 0.000001 2.965646 4 1 0 -0.153042 -0.000008 0.836237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.730000 0.000000 3 H 3.181390 0.927466 0.000000 4 H 0.931369 1.815681 2.367723 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 689.9189810 6.8398396 6.7726953 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2930141174 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002731 0.000007 0.002220 Rot= 1.000000 -0.000000 -0.000557 0.000001 Ang= -0.06 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) = -200.974203927 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000008551 -0.000000121 -0.000116097 2 9 -0.000003259 -0.000000101 0.000112190 3 1 0.000000849 0.000000032 0.000001219 4 1 0.000010961 0.000000191 0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116097 RMS 0.000046796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077770 RMS 0.000036220 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.21D-05 DEPred=-9.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9813D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09125 R2 0.12055 0.27363 R3 -0.01322 -0.01201 0.58812 R4 -0.05642 -0.09736 -0.00720 0.07632 A1 -0.00041 0.00800 0.00340 0.00373 0.01515 A2 -0.01526 -0.03104 -0.00328 0.01817 -0.00585 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01462 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00524 0.01945 0.28388 0.58817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.78250335D-08 EMin= 3.76872586D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00102641 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15895 0.00008 -0.00000 0.00000 -0.00000 5.15895 R2 1.76003 0.00004 0.00000 -0.00000 0.00000 1.76004 R3 1.75266 0.00000 0.00000 0.00000 0.00000 1.75266 R4 3.43114 0.00004 -0.00000 -0.00053 -0.00053 3.43060 A1 2.01562 0.00000 -0.00000 0.00098 0.00097 2.01659 A2 2.90605 0.00002 0.00000 0.00195 0.00195 2.90800 A3 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-1.398006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.73 -DE/DX = 0.0001 ! ! R2 R(1,4) 0.9314 -DE/DX = 0.0 ! ! R3 R(2,3) 0.9275 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8157 -DE/DX = 0.0 ! ! A1 A(3,2,4) 115.4863 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 166.5046 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00808070 RMS(Int)= 0.00818856 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00818856 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00818856 Iteration 1 RMS(Cart)= 0.00265572 RMS(Int)= 0.00269096 Iteration 2 RMS(Cart)= 0.00087274 RMS(Int)= 0.00297304 Iteration 3 RMS(Cart)= 0.00028681 RMS(Int)= 0.00317199 Iteration 4 RMS(Cart)= 0.00009426 RMS(Int)= 0.00324633 Iteration 5 RMS(Cart)= 0.00003098 RMS(Int)= 0.00327163 Iteration 6 RMS(Cart)= 0.00001018 RMS(Int)= 0.00328004 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00328281 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00328372 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.022560 0.000016 -0.098302 2 9 0 0.013564 -0.000017 2.651461 3 1 0 0.883192 0.000002 2.973860 4 1 0 -0.151877 -0.000002 0.833818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.750000 0.000000 3 H 3.202900 0.927466 0.000000 4 H 0.941047 1.825157 2.377215 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 692.3316409 6.7410119 6.6760097 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1016736743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.54D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.005093 -0.000006 -0.004292 Rot= 1.000000 0.000000 -0.000683 -0.000001 Ang= 0.08 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) = -200.974107547 A.U. after 8 cycles NFock= 8 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 -0.001359421 -0.000000222 0.010196385 2 9 -0.000001613 -0.000000017 -0.000346353 3 1 0.000002052 0.000000007 0.000007536 4 1 0.001358982 0.000000232 -0.009857568 ------------------------------------------------------------------- Cartesian Forces: Max 0.010196385 RMS 0.004132723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006864780 RMS 0.003150597 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09125 R2 0.12055 0.27363 R3 -0.01322 -0.01201 0.58812 R4 -0.05642 -0.09736 -0.00720 0.07632 A1 -0.00041 0.00800 0.00340 0.00373 0.01515 A2 -0.01526 -0.03104 -0.00328 0.01817 -0.00585 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01462 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00525 0.01942 0.28368 0.58817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83258379D-04 EMin= 3.76872607D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00728422 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19675 -0.00346 0.00000 0.00000 0.00000 5.19675 R2 1.77832 -0.00686 0.00000 -0.01841 -0.01841 1.75991 R3 1.75266 0.00000 0.00000 -0.00018 -0.00018 1.75248 R4 3.44905 0.00311 0.00000 0.01874 0.01874 3.46779 A1 2.01659 0.00001 0.00000 0.00512 0.00512 2.02171 A2 2.91297 0.00083 0.00000 -0.00181 -0.00182 2.91115 A3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.015455 0.001800 NO RMS Displacement 0.007284 0.001200 NO Predicted change in Energy=-9.169521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.024014 0.000016 -0.096727 2 9 0 0.015434 -0.000017 2.652990 3 1 0 0.883639 0.000002 2.978935 4 1 0 -0.152740 -0.000001 0.825639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.750000 0.000000 3 H 3.206794 0.927372 0.000000 4 H 0.931306 1.835073 2.389720 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 695.3487935 6.7387469 6.6740673 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1380591286 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002179 -0.000000 0.002408 Rot= 1.000000 0.000000 -0.000493 -0.000000 Ang= 0.06 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) = -200.974200230 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 -0.000004225 -0.000000025 0.000296000 2 9 -0.000012755 -0.000000014 -0.000307100 3 1 0.000003463 0.000000006 0.000001909 4 1 0.000013516 0.000000034 0.000009191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307100 RMS 0.000123285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200968 RMS 0.000092944 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.27D-05 DEPred=-9.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0475D-02 Trust test= 1.01D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09157 R2 0.12091 0.27376 R3 -0.01315 -0.01186 0.58812 R4 -0.05667 -0.09758 -0.00727 0.07650 A1 -0.00041 0.00800 0.00340 0.00373 0.01515 A2 -0.01499 -0.03041 -0.00330 0.01789 -0.00585 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01446 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00525 0.01945 0.28383 0.58817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38982228D-08 EMin= 3.76872597D-03 Quartic linear search produced a step of -0.00096. Iteration 1 RMS(Cart)= 0.00127051 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19675 -0.00020 -0.00000 0.00000 -0.00000 5.19675 R2 1.75991 -0.00010 0.00002 -0.00001 0.00001 1.75993 R3 1.75248 0.00000 0.00000 0.00001 0.00001 1.75248 R4 3.46779 -0.00010 -0.00002 -0.00065 -0.00067 3.46711 A1 2.02171 0.00000 -0.00000 0.00117 0.00117 2.02288 A2 2.91115 -0.00001 0.00000 0.00245 0.00246 2.91361 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001831 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-2.190578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.024982 0.000016 -0.097120 2 9 0 0.015689 -0.000018 2.652579 3 1 0 0.883395 0.000003 2.979856 4 1 0 -0.151783 -0.000000 0.825521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.750000 0.000000 3 H 3.208260 0.927375 0.000000 4 H 0.931313 1.834718 2.390137 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 696.8849224 6.7382504 6.6737215 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.1377888388 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001449 -0.000001 -0.000585 Rot= 1.000000 0.000000 -0.000179 -0.000000 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) = -200.974200252 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 0.000004286 -0.000000012 0.000303556 2 9 -0.000004343 -0.000000003 -0.000303148 3 1 -0.000000336 0.000000002 0.000000043 4 1 0.000000394 0.000000013 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303556 RMS 0.000123856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203621 RMS 0.000093936 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-08 DEPred=-2.19D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.80D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09160 R2 0.12093 0.27377 R3 -0.01310 -0.01185 0.58818 R4 -0.05674 -0.09762 -0.00738 0.07665 A1 -0.00041 0.00799 0.00338 0.00373 0.01514 A2 -0.01487 -0.03046 -0.00321 0.01764 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01411 A3 -0.00001 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00377 0.00504 0.01945 0.28379 0.58823 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.57985213D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.02933 -0.02933 Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 5.19675 -0.00020 -0.00000 0.00000 0.00000 5.19675 R2 1.75993 -0.00010 0.00000 -0.00000 -0.00000 1.75993 R3 1.75248 -0.00000 0.00000 -0.00000 -0.00000 1.75248 R4 3.46711 -0.00010 -0.00002 0.00000 -0.00002 3.46710 A1 2.02288 0.00000 0.00003 0.00001 0.00004 2.02292 A2 2.91361 -0.00003 0.00007 -0.00000 0.00007 2.91368 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.477602D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.75 -DE/DX = -0.0002 ! ! R2 R(1,4) 0.9313 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9274 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8347 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 115.9024 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 166.9375 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00807332 RMS(Int)= 0.00819089 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00819089 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819089 Iteration 1 RMS(Cart)= 0.00265462 RMS(Int)= 0.00269307 Iteration 2 RMS(Cart)= 0.00087285 RMS(Int)= 0.00297545 Iteration 3 RMS(Cart)= 0.00028700 RMS(Int)= 0.00317473 Iteration 4 RMS(Cart)= 0.00009437 RMS(Int)= 0.00324923 Iteration 5 RMS(Cart)= 0.00003103 RMS(Int)= 0.00327461 Iteration 6 RMS(Cart)= 0.00001020 RMS(Int)= 0.00328304 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00328582 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00328674 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.027804 0.000016 -0.109663 2 9 0 0.016907 -0.000018 2.659976 3 1 0 0.884583 0.000003 2.987332 4 1 0 -0.151367 0.000000 0.823191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.770000 0.000000 3 H 3.228595 0.927375 0.000000 4 H 0.941001 1.844477 2.399313 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 698.1173343 6.6420076 6.5794100 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9486689449 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.56D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003901 -0.000000 -0.003823 Rot= 1.000000 0.000000 -0.000531 -0.000000 Ang= 0.06 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) = -200.974088355 A.U. after 8 cycles NFock= 8 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 -0.001294726 -0.000000175 0.010618353 2 9 -0.000007547 0.000000007 -0.000725246 3 1 0.000001659 0.000000000 0.000007662 4 1 0.001300615 0.000000167 -0.009900769 ------------------------------------------------------------------- Cartesian Forces: Max 0.010618353 RMS 0.004229545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007006953 RMS 0.003221522 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09160 R2 0.12093 0.27377 R3 -0.01310 -0.01185 0.58818 R4 -0.05674 -0.09762 -0.00738 0.07665 A1 -0.00041 0.00799 0.00338 0.00373 0.01514 A2 -0.01487 -0.03046 -0.00321 0.01764 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01411 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00504 0.01944 0.28367 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.84182032D-04 EMin= 3.76872732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734260 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 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 5.23454 -0.00373 0.00000 0.00000 0.00000 5.23454 R2 1.77823 -0.00701 0.00000 -0.01843 -0.01844 1.75980 R3 1.75248 0.00000 0.00000 -0.00017 -0.00017 1.75232 R4 3.48556 0.00300 0.00000 0.01867 0.01866 3.50422 A1 2.02292 0.00001 0.00000 0.00529 0.00529 2.02821 A2 2.91854 0.00078 0.00000 -0.00145 -0.00145 2.91710 A3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.005199 0.000450 NO RMS Force 0.002942 0.000300 NO Maximum Displacement 0.015502 0.001800 NO RMS Displacement 0.007342 0.001200 NO Predicted change in Energy=-9.215731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.029368 0.000016 -0.108133 2 9 0 0.018817 -0.000017 2.661447 3 1 0 0.884981 0.000002 2.992535 4 1 0 -0.152110 -0.000001 0.814988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.770000 0.000000 3 H 3.232674 0.927286 0.000000 4 H 0.931246 1.854354 2.411902 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 701.4447457 6.6397160 6.5774553 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.9854152002 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002323 0.000001 0.002330 Rot= 1.000000 -0.000000 -0.000511 0.000000 Ang= -0.06 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) = -200.974181564 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000005526 -0.000000028 0.000676432 2 9 -0.000015879 -0.000000007 -0.000680695 3 1 0.000000851 0.000000005 0.000001065 4 1 0.000009501 0.000000030 0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680695 RMS 0.000277082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454532 RMS 0.000209749 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.32D-05 DEPred=-9.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0405D-02 Trust test= 1.01D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09185 R2 0.12124 0.27394 R3 -0.01308 -0.01180 0.58818 R4 -0.05689 -0.09773 -0.00740 0.07672 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01468 -0.03001 -0.00321 0.01743 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01399 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00504 0.01945 0.28375 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23007462D-08 EMin= 3.76872740D-03 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.00093846 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000041 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 5.23454 -0.00045 -0.00000 0.00000 -0.00000 5.23454 R2 1.75980 -0.00022 0.00001 -0.00000 0.00000 1.75980 R3 1.75232 0.00000 0.00000 0.00000 0.00000 1.75232 R4 3.50422 -0.00022 -0.00001 -0.00047 -0.00047 3.50375 A1 2.02821 0.00000 -0.00000 0.00089 0.00089 2.02910 A2 2.91710 -0.00005 0.00000 0.00178 0.00179 2.91888 A3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-1.092317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.77 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9312 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9273 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8544 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 116.208 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 167.1374 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00806648 RMS(Int)= 0.00819279 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00819279 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819279 Iteration 1 RMS(Cart)= 0.00265375 RMS(Int)= 0.00269511 Iteration 2 RMS(Cart)= 0.00087299 RMS(Int)= 0.00297776 Iteration 3 RMS(Cart)= 0.00028719 RMS(Int)= 0.00317735 Iteration 4 RMS(Cart)= 0.00009448 RMS(Int)= 0.00325200 Iteration 5 RMS(Cart)= 0.00003108 RMS(Int)= 0.00327744 Iteration 6 RMS(Cart)= 0.00001022 RMS(Int)= 0.00328590 Iteration 7 RMS(Cart)= 0.00000336 RMS(Int)= 0.00328869 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328961 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.032874 0.000016 -0.120939 2 9 0 0.020230 -0.000018 2.668555 3 1 0 0.886005 0.000002 3.000662 4 1 0 -0.151042 0.000000 0.812559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.790000 0.000000 3 H 3.254033 0.927286 0.000000 4 H 0.940948 1.863882 2.421416 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 703.7897116 6.5452456 6.4849357 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.7980959794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004857 -0.000001 -0.004227 Rot= 1.000000 0.000000 -0.000647 -0.000000 Ang= 0.07 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) = -200.974055766 A.U. after 8 cycles NFock= 8 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 -0.001232037 -0.000000180 0.010998062 2 9 -0.000014696 0.000000011 -0.001064080 3 1 0.000001090 0.000000001 0.000007951 4 1 0.001245643 0.000000169 -0.009941933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998062 RMS 0.004320508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007135942 RMS 0.003288388 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09185 R2 0.12124 0.27394 R3 -0.01308 -0.01180 0.58818 R4 -0.05689 -0.09773 -0.00740 0.07672 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01468 -0.03001 -0.00321 0.01743 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01399 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00505 0.01943 0.28357 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85278753D-04 EMin= 3.76872741D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00726101 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27234 -0.00397 0.00000 0.00000 0.00000 5.27234 R2 1.77813 -0.00714 0.00000 -0.01848 -0.01848 1.75965 R3 1.75232 0.00000 0.00000 -0.00017 -0.00017 1.75215 R4 3.52223 0.00291 0.00000 0.01890 0.01890 3.54113 A1 2.02910 0.00001 0.00000 0.00503 0.00503 2.03413 A2 2.92366 0.00074 0.00000 -0.00220 -0.00220 2.92146 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005209 0.000450 NO RMS Force 0.002949 0.000300 NO Maximum Displacement 0.015481 0.001800 NO RMS Displacement 0.007261 0.001200 NO Predicted change in Energy=-9.270694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.034127 0.000016 -0.119297 2 9 0 0.022089 -0.000018 2.670137 3 1 0 0.886461 0.000002 3.005630 4 1 0 -0.152104 -0.000000 0.804367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.790000 0.000000 3 H 3.257707 0.927198 0.000000 4 H 0.931168 1.873884 2.433963 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 706.7706991 6.5431197 6.4831006 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.8353275887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.55D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001838 0.000000 0.002491 Rot= 1.000000 0.000000 -0.000454 0.000000 Ang= -0.05 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) = -200.974149468 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000013198 -0.000000019 0.001005619 2 9 -0.000027742 0.000000007 -0.001016657 3 1 0.000003242 0.000000002 0.000001894 4 1 0.000011301 0.000000010 0.000009144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016657 RMS 0.000412920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677296 RMS 0.000312561 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.37D-05 DEPred=-9.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.0454D-01 8.0993D-02 Trust test= 1.01D+00 RLast= 2.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09213 R2 0.12157 0.27412 R3 -0.01301 -0.01166 0.58818 R4 -0.05711 -0.09794 -0.00747 0.07687 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01445 -0.02948 -0.00323 0.01719 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01387 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00505 0.01945 0.28379 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.36832638D-08 EMin= 3.76872741D-03 Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.00114348 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.27234 -0.00068 -0.00000 0.00000 -0.00000 5.27234 R2 1.75965 -0.00033 0.00002 -0.00001 0.00001 1.75967 R3 1.75215 0.00000 0.00000 0.00001 0.00001 1.75216 R4 3.54113 -0.00034 -0.00002 -0.00056 -0.00058 3.54055 A1 2.03413 0.00000 -0.00000 0.00107 0.00106 2.03519 A2 2.92146 -0.00007 0.00000 0.00220 0.00220 2.92366 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.637339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.79 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9312 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9272 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8739 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 116.5468 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 167.3874 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00806041 RMS(Int)= 0.00819460 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00819460 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819460 Iteration 1 RMS(Cart)= 0.00265291 RMS(Int)= 0.00269689 Iteration 2 RMS(Cart)= 0.00087309 RMS(Int)= 0.00297979 Iteration 3 RMS(Cart)= 0.00028735 RMS(Int)= 0.00317964 Iteration 4 RMS(Cart)= 0.00009457 RMS(Int)= 0.00325443 Iteration 5 RMS(Cart)= 0.00003112 RMS(Int)= 0.00327993 Iteration 6 RMS(Cart)= 0.00001024 RMS(Int)= 0.00328841 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00329121 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00329214 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00329244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.037795 0.000015 -0.132148 2 9 0 0.023549 -0.000018 2.677182 3 1 0 0.887453 0.000002 3.013888 4 1 0 -0.150888 0.000000 0.801916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.810000 0.000000 3 H 3.279272 0.927201 0.000000 4 H 0.940885 1.883362 2.443557 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 709.3881400 6.4506392 6.3925106 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6498846860 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.61D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.005030 -0.000001 -0.004308 Rot= 1.000000 0.000000 -0.000664 -0.000000 Ang= 0.08 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) = -200.974011259 A.U. after 8 cycles NFock= 8 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 -0.001171440 -0.000000175 0.011337710 2 9 -0.000023060 0.000000017 -0.001365497 3 1 0.000000514 -0.000000000 0.000008139 4 1 0.001193986 0.000000158 -0.009980351 ------------------------------------------------------------------- Cartesian Forces: Max 0.011337710 RMS 0.004404677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007252042 RMS 0.003350426 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09213 R2 0.12157 0.27412 R3 -0.01301 -0.01166 0.58818 R4 -0.05711 -0.09794 -0.00747 0.07687 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01445 -0.02948 -0.00323 0.01719 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01387 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00506 0.01942 0.28360 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86190635D-04 EMin= 3.76872745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00726402 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 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 5.31013 -0.00419 0.00000 0.00000 0.00000 5.31013 R2 1.77802 -0.00725 0.00000 -0.01851 -0.01851 1.75950 R3 1.75216 0.00000 0.00000 -0.00016 -0.00016 1.75199 R4 3.55904 0.00282 0.00000 0.01896 0.01895 3.57799 A1 2.03519 0.00001 0.00000 0.00502 0.00502 2.04021 A2 2.92835 0.00070 0.00000 -0.00231 -0.00231 2.92604 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005219 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.015500 0.001800 NO RMS Displacement 0.007264 0.001200 NO Predicted change in Energy=-9.316348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.038980 0.000015 -0.130489 2 9 0 0.025412 -0.000018 2.678773 3 1 0 0.887907 0.000002 3.018839 4 1 0 -0.152020 0.000000 0.793713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.810000 0.000000 3 H 3.282893 0.927115 0.000000 4 H 0.931089 1.893392 2.456142 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 712.4014242 6.4485619 6.3907140 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6875062994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001718 0.000000 0.002509 Rot= 1.000000 0.000000 -0.000442 0.000000 Ang= -0.05 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) = -200.974105423 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000023411 -0.000000018 0.001303534 2 9 -0.000036883 0.000000014 -0.001314246 3 1 0.000003096 0.000000001 0.000001811 4 1 0.000010376 0.000000003 0.000008901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314246 RMS 0.000534521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877102 RMS 0.000404775 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.42D-05 DEPred=-9.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1199D-02 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09239 R2 0.12188 0.27430 R3 -0.01294 -0.01153 0.58818 R4 -0.05731 -0.09814 -0.00753 0.07702 A1 -0.00041 0.00799 0.00338 0.00373 0.01514 A2 -0.01424 -0.02900 -0.00325 0.01698 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01375 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00506 0.01944 0.28384 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.86710033D-08 EMin= 3.76872745D-03 Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.00105442 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31013 -0.00088 -0.00000 0.00000 -0.00000 5.31013 R2 1.75950 -0.00042 0.00002 -0.00000 0.00001 1.75952 R3 1.75199 0.00000 0.00000 0.00001 0.00001 1.75200 R4 3.57799 -0.00043 -0.00002 -0.00051 -0.00053 3.57747 A1 2.04021 0.00000 -0.00000 0.00098 0.00098 2.04119 A2 2.92604 -0.00010 0.00000 0.00203 0.00203 2.92807 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-1.376129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.81 -DE/DX = -0.0009 ! ! R2 R(1,4) 0.9311 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9271 -DE/DX = 0.0 ! ! R4 R(2,4) 1.8934 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 116.8955 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 167.6496 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00805487 RMS(Int)= 0.00819622 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00819622 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819622 Iteration 1 RMS(Cart)= 0.00265211 RMS(Int)= 0.00269847 Iteration 2 RMS(Cart)= 0.00087317 RMS(Int)= 0.00298159 Iteration 3 RMS(Cart)= 0.00028748 RMS(Int)= 0.00318168 Iteration 4 RMS(Cart)= 0.00009465 RMS(Int)= 0.00325659 Iteration 5 RMS(Cart)= 0.00003116 RMS(Int)= 0.00328214 Iteration 6 RMS(Cart)= 0.00001026 RMS(Int)= 0.00329065 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00329346 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00329439 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00329469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.042584 0.000015 -0.143298 2 9 0 0.026862 -0.000018 2.685849 3 1 0 0.888923 0.000002 3.027022 4 1 0 -0.150883 0.000001 0.791263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.830000 0.000000 3 H 3.304336 0.927118 0.000000 4 H 0.940816 1.902906 2.465728 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 714.9295344 6.3581186 6.3020720 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5039833359 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004869 -0.000000 -0.004257 Rot= 1.000000 0.000000 -0.000641 -0.000000 Ang= 0.07 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) = -200.973956170 A.U. after 8 cycles NFock= 8 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 -0.001112764 -0.000000174 0.011640708 2 9 -0.000032240 0.000000021 -0.001632487 3 1 -0.000000007 -0.000000000 0.000008380 4 1 0.001145011 0.000000154 -0.010016601 ------------------------------------------------------------------- Cartesian Forces: Max 0.011640708 RMS 0.004481943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007356352 RMS 0.003407490 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09239 R2 0.12188 0.27430 R3 -0.01294 -0.01153 0.58818 R4 -0.05731 -0.09814 -0.00753 0.07702 A1 -0.00041 0.00799 0.00338 0.00373 0.01514 A2 -0.01424 -0.02900 -0.00325 0.01698 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01375 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00507 0.01942 0.28366 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.87048774D-04 EMin= 3.76872748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00726810 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34792 -0.00438 0.00000 0.00000 0.00000 5.34792 R2 1.77788 -0.00736 0.00000 -0.01854 -0.01854 1.75934 R3 1.75200 0.00000 0.00000 -0.00016 -0.00016 1.75184 R4 3.59597 0.00275 0.00000 0.01900 0.01900 3.61497 A1 2.04119 0.00001 0.00000 0.00503 0.00503 2.04622 A2 2.93268 0.00067 0.00000 -0.00242 -0.00242 2.93027 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005228 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.015518 0.001800 NO RMS Displacement 0.007269 0.001200 NO Predicted change in Energy=-9.359308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.043707 0.000015 -0.141624 2 9 0 0.028731 -0.000018 2.687449 3 1 0 0.889374 0.000002 3.031960 4 1 0 -0.152079 0.000001 0.783052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.830000 0.000000 3 H 3.307911 0.927035 0.000000 4 H 0.931004 1.912961 2.478349 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 717.9806967 6.3560864 6.3003115 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5419816322 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.001608 0.000000 0.002524 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= -0.05 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) = -200.974050768 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000034233 -0.000000020 0.001567083 2 9 -0.000046698 0.000000018 -0.001577676 3 1 0.000002977 0.000000000 0.000001797 4 1 0.000009488 0.000000002 0.000008796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577676 RMS 0.000642154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053858 RMS 0.000486374 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.46D-05 DEPred=-9.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1387D-02 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09263 R2 0.12218 0.27450 R3 -0.01288 -0.01140 0.58818 R4 -0.05751 -0.09834 -0.00759 0.07717 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01406 -0.02856 -0.00326 0.01678 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01365 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00507 0.01944 0.28393 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.45531406D-08 EMin= 3.76872748D-03 Quartic linear search produced a step of -0.00094. Iteration 1 RMS(Cart)= 0.00097701 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34792 -0.00105 -0.00000 0.00000 -0.00000 5.34792 R2 1.75934 -0.00051 0.00002 -0.00000 0.00001 1.75936 R3 1.75184 0.00000 0.00000 0.00000 0.00001 1.75185 R4 3.61497 -0.00052 -0.00002 -0.00046 -0.00048 3.61449 A1 2.04622 0.00000 -0.00000 0.00091 0.00091 2.04713 A2 2.93027 -0.00012 0.00000 0.00188 0.00188 2.93214 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-1.163654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.83 -DE/DX = -0.0011 ! ! R2 R(1,4) 0.931 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.927 -DE/DX = 0.0 ! ! R4 R(2,4) 1.913 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 117.2396 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 167.8918 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00804983 RMS(Int)= 0.00819769 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00819769 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819769 Iteration 1 RMS(Cart)= 0.00265137 RMS(Int)= 0.00269991 Iteration 2 RMS(Cart)= 0.00087324 RMS(Int)= 0.00298323 Iteration 3 RMS(Cart)= 0.00028761 RMS(Int)= 0.00318353 Iteration 4 RMS(Cart)= 0.00009473 RMS(Int)= 0.00325856 Iteration 5 RMS(Cart)= 0.00003120 RMS(Int)= 0.00328415 Iteration 6 RMS(Cart)= 0.00001028 RMS(Int)= 0.00329268 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00329549 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00329642 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00329673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.047255 0.000015 -0.154397 2 9 0 0.030175 -0.000018 2.694551 3 1 0 0.890412 0.000002 3.040080 4 1 0 -0.151013 0.000001 0.780603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.850000 0.000000 3 H 3.329250 0.927037 0.000000 4 H 0.940739 1.922505 2.487932 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 720.4321290 6.2676149 6.2135582 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3603351368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.67D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004724 -0.000000 -0.004214 Rot= 1.000000 0.000000 -0.000620 -0.000000 Ang= 0.07 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) = -200.973891740 A.U. after 8 cycles NFock= 8 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 -0.001056018 -0.000000176 0.011909939 2 9 -0.000041955 0.000000024 -0.001867642 3 1 -0.000000493 -0.000000000 0.000008630 4 1 0.001098466 0.000000152 -0.010050927 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909939 RMS 0.004552284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007449759 RMS 0.003459521 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09263 R2 0.12218 0.27450 R3 -0.01288 -0.01140 0.58818 R4 -0.05751 -0.09834 -0.00759 0.07717 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01406 -0.02856 -0.00326 0.01678 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01365 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00508 0.01941 0.28375 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.87856507D-04 EMin= 3.76872749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00727248 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 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 5.38572 -0.00455 0.00000 0.00000 0.00000 5.38572 R2 1.77774 -0.00745 0.00000 -0.01857 -0.01857 1.75917 R3 1.75185 0.00000 0.00000 -0.00015 -0.00015 1.75169 R4 3.63301 0.00268 0.00000 0.01905 0.01905 3.65206 A1 2.04713 0.00001 0.00000 0.00503 0.00503 2.05216 A2 2.93669 0.00064 0.00000 -0.00252 -0.00252 2.93417 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005238 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.015533 0.001800 NO RMS Displacement 0.007273 0.001200 NO Predicted change in Energy=-9.399741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.048319 0.000015 -0.152709 2 9 0 0.032050 -0.000018 2.696157 3 1 0 0.890860 0.000002 3.045006 4 1 0 -0.152272 0.000001 0.772383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.850000 0.000000 3 H 3.332782 0.926957 0.000000 4 H 0.930914 1.932585 2.500587 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 723.5222709 6.2656260 6.2118322 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.3986969695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.62D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001502 0.000000 0.002537 Rot= 1.000000 0.000000 -0.000419 0.000000 Ang= -0.05 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) = -200.973986748 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000045370 -0.000000022 0.001799061 2 9 -0.000056930 0.000000020 -0.001809505 3 1 0.000002856 0.000000000 0.000001793 4 1 0.000008704 0.000000001 0.000008651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809505 RMS 0.000736907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209397 RMS 0.000558195 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.50D-05 DEPred=-9.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1562D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09286 R2 0.12247 0.27473 R3 -0.01282 -0.01128 0.58818 R4 -0.05769 -0.09854 -0.00765 0.07731 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01389 -0.02817 -0.00328 0.01660 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01355 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00508 0.01943 0.28404 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.11824544D-08 EMin= 3.76872750D-03 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.00090900 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38572 -0.00121 -0.00000 0.00000 -0.00000 5.38572 R2 1.75917 -0.00059 0.00002 -0.00000 0.00001 1.75919 R3 1.75169 0.00000 0.00000 0.00000 0.00001 1.75170 R4 3.65206 -0.00060 -0.00002 -0.00042 -0.00044 3.65161 A1 2.05216 0.00000 -0.00000 0.00085 0.00085 2.05301 A2 2.93417 -0.00014 0.00000 0.00174 0.00174 2.93592 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-9.905419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.85 -DE/DX = -0.0012 ! ! R2 R(1,4) 0.9309 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.927 -DE/DX = 0.0 ! ! R4 R(2,4) 1.9326 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 117.5799 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 168.1156 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00804524 RMS(Int)= 0.00819903 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00819903 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00819903 Iteration 1 RMS(Cart)= 0.00265070 RMS(Int)= 0.00270121 Iteration 2 RMS(Cart)= 0.00087330 RMS(Int)= 0.00298471 Iteration 3 RMS(Cart)= 0.00028772 RMS(Int)= 0.00318521 Iteration 4 RMS(Cart)= 0.00009479 RMS(Int)= 0.00326033 Iteration 5 RMS(Cart)= 0.00003123 RMS(Int)= 0.00328598 Iteration 6 RMS(Cart)= 0.00001029 RMS(Int)= 0.00329452 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00329734 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00329827 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00329858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.051818 0.000015 -0.165450 2 9 0 0.033488 -0.000018 2.703282 3 1 0 0.891918 0.000002 3.053071 4 1 0 -0.151270 0.000001 0.769934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.870000 0.000000 3 H 3.354030 0.926960 0.000000 4 H 0.940656 1.942156 2.510170 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 725.9069307 6.1790653 6.1269118 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2188869691 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.70D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004592 -0.000000 -0.004177 Rot= 1.000000 0.000000 -0.000601 -0.000000 Ang= 0.07 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) = -200.973819116 A.U. after 8 cycles NFock= 8 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 -0.001001261 -0.000000177 0.012148030 2 9 -0.000051974 0.000000026 -0.002073414 3 1 -0.000000950 -0.000000000 0.000008873 4 1 0.001054185 0.000000152 -0.010083490 ------------------------------------------------------------------- Cartesian Forces: Max 0.012148030 RMS 0.004615798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007533073 RMS 0.003506559 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09286 R2 0.12247 0.27473 R3 -0.01282 -0.01128 0.58818 R4 -0.05769 -0.09854 -0.00765 0.07731 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01389 -0.02817 -0.00328 0.01660 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01355 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00509 0.01941 0.28388 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88618079D-04 EMin= 3.76872749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00727727 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42351 -0.00470 0.00000 0.00000 0.00000 5.42351 R2 1.77758 -0.00753 0.00000 -0.01859 -0.01859 1.75899 R3 1.75170 0.00000 0.00000 -0.00015 -0.00015 1.75155 R4 3.67014 0.00263 0.00000 0.01909 0.01909 3.68923 A1 2.05301 0.00001 0.00000 0.00504 0.00504 2.05804 A2 2.94039 0.00062 0.00000 -0.00261 -0.00261 2.93778 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005247 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.015547 0.001800 NO RMS Displacement 0.007278 0.001200 NO Predicted change in Energy=-9.437861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.052825 0.000015 -0.163750 2 9 0 0.035370 -0.000018 2.704894 3 1 0 0.892362 0.000002 3.057987 4 1 0 -0.152588 0.000001 0.761707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.870000 0.000000 3 H 3.357524 0.926882 0.000000 4 H 0.930819 1.952256 2.522860 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 729.0380684 6.1771174 6.1252186 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.2575998817 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.65D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001401 0.000000 0.002549 Rot= 1.000000 0.000000 -0.000409 0.000000 Ang= -0.05 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) = -200.973914510 A.U. after 8 cycles NFock= 8 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 0.000056627 -0.000000024 0.002001907 2 9 -0.000067353 0.000000023 -0.002012180 3 1 0.000002735 0.000000000 0.000001795 4 1 0.000007991 0.000000001 0.000008479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012180 RMS 0.000819776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345375 RMS 0.000620996 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.54D-05 DEPred=-9.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1726D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09307 R2 0.12274 0.27496 R3 -0.01276 -0.01116 0.58818 R4 -0.05786 -0.09873 -0.00771 0.07744 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01373 -0.02781 -0.00329 0.01644 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01347 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00509 0.01943 0.28419 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83331740D-08 EMin= 3.76872750D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00084740 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42351 -0.00135 -0.00000 0.00000 -0.00000 5.42351 R2 1.75899 -0.00065 0.00002 -0.00000 0.00001 1.75901 R3 1.75155 0.00000 0.00000 0.00000 0.00000 1.75156 R4 3.68923 -0.00066 -0.00002 -0.00039 -0.00041 3.68882 A1 2.05804 0.00000 -0.00000 0.00080 0.00080 2.05884 A2 2.93778 -0.00015 0.00000 0.00162 0.00162 2.93940 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-8.448916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.87 -DE/DX = -0.0013 ! ! R2 R(1,4) 0.9308 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9269 -DE/DX = 0.0 ! ! R4 R(2,4) 1.9523 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 117.9172 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 168.3225 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00804105 RMS(Int)= 0.00820023 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00820023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820023 Iteration 1 RMS(Cart)= 0.00265007 RMS(Int)= 0.00270239 Iteration 2 RMS(Cart)= 0.00087335 RMS(Int)= 0.00298605 Iteration 3 RMS(Cart)= 0.00028782 RMS(Int)= 0.00318673 Iteration 4 RMS(Cart)= 0.00009486 RMS(Int)= 0.00326195 Iteration 5 RMS(Cart)= 0.00003126 RMS(Int)= 0.00328763 Iteration 6 RMS(Cart)= 0.00001030 RMS(Int)= 0.00329618 Iteration 7 RMS(Cart)= 0.00000340 RMS(Int)= 0.00329901 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00329995 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056280 0.000015 -0.176462 2 9 0 0.036804 -0.000018 2.712038 3 1 0 0.893439 0.000002 3.066003 4 1 0 -0.151644 0.000001 0.759258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.890000 0.000000 3 H 3.378690 0.926884 0.000000 4 H 0.940568 1.961851 2.532444 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 731.3624770 6.0924098 6.0420780 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.0795877777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.73D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004470 -0.000000 -0.004143 Rot= 1.000000 0.000000 -0.000583 -0.000000 Ang= 0.07 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) = -200.973739354 A.U. after 8 cycles NFock= 8 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 -0.000948547 -0.000000179 0.012357420 2 9 -0.000062105 0.000000028 -0.002252145 3 1 -0.000001377 -0.000000000 0.000009111 4 1 0.001012028 0.000000151 -0.010114386 ------------------------------------------------------------------- Cartesian Forces: Max 0.012357420 RMS 0.004672675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007607039 RMS 0.003548724 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09307 R2 0.12274 0.27496 R3 -0.01276 -0.01116 0.58818 R4 -0.05786 -0.09873 -0.00771 0.07744 A1 -0.00042 0.00799 0.00338 0.00373 0.01514 A2 -0.01373 -0.02781 -0.00329 0.01644 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01347 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00510 0.01941 0.28403 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.89335675D-04 EMin= 3.76872748D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00728272 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.46131 -0.00483 0.00000 0.00000 0.00000 5.46131 R2 1.77742 -0.00761 0.00000 -0.01861 -0.01861 1.75880 R3 1.75156 0.00000 0.00000 -0.00014 -0.00014 1.75142 R4 3.70736 0.00258 0.00000 0.01912 0.01912 3.72649 A1 2.05884 0.00002 0.00000 0.00505 0.00505 2.06388 A2 2.94382 0.00059 0.00000 -0.00270 -0.00270 2.94112 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.015560 0.001800 NO RMS Displacement 0.007283 0.001200 NO Predicted change in Energy=-9.473778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057233 0.000015 -0.174753 2 9 0 0.038693 -0.000018 2.713655 3 1 0 0.893879 0.000002 3.070910 4 1 0 -0.153020 0.000001 0.751024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.890000 0.000000 3 H 3.382151 0.926809 0.000000 4 H 0.930719 1.971972 2.545166 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 734.5378571 6.0905009 6.0404161 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.1186394408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.68D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001304 0.000000 0.002558 Rot= 1.000000 0.000000 -0.000399 0.000000 Ang= -0.05 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) = -200.973835112 A.U. after 8 cycles NFock= 8 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 0.000067839 -0.000000026 0.002177935 2 9 -0.000077788 0.000000025 -0.002188084 3 1 0.000002611 0.000000000 0.000001802 4 1 0.000007338 0.000000001 0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188084 RMS 0.000891716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463379 RMS 0.000675507 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.58D-05 DEPred=-9.47D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1879D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09328 R2 0.12301 0.27521 R3 -0.01271 -0.01104 0.58818 R4 -0.05803 -0.09892 -0.00776 0.07756 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01359 -0.02749 -0.00330 0.01630 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01340 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00510 0.01942 0.28436 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.59320654D-08 EMin= 3.76872750D-03 Quartic linear search produced a step of -0.00088. Iteration 1 RMS(Cart)= 0.00079192 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000030 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 5.46131 -0.00146 -0.00000 0.00000 -0.00000 5.46131 R2 1.75880 -0.00071 0.00002 -0.00000 0.00001 1.75882 R3 1.75142 0.00000 0.00000 0.00000 0.00000 1.75142 R4 3.72649 -0.00072 -0.00002 -0.00036 -0.00037 3.72611 A1 2.06388 0.00000 -0.00000 0.00075 0.00075 2.06463 A2 2.94112 -0.00016 0.00000 0.00151 0.00151 2.94263 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-7.225353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.89 -DE/DX = -0.0015 ! ! R2 R(1,4) 0.9307 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9268 -DE/DX = 0.0 ! ! R4 R(2,4) 1.972 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 118.2519 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 168.5137 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00803724 RMS(Int)= 0.00820133 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00820133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820133 Iteration 1 RMS(Cart)= 0.00264950 RMS(Int)= 0.00270345 Iteration 2 RMS(Cart)= 0.00087339 RMS(Int)= 0.00298727 Iteration 3 RMS(Cart)= 0.00028791 RMS(Int)= 0.00318811 Iteration 4 RMS(Cart)= 0.00009491 RMS(Int)= 0.00326341 Iteration 5 RMS(Cart)= 0.00003129 RMS(Int)= 0.00328912 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00329769 Iteration 7 RMS(Cart)= 0.00000340 RMS(Int)= 0.00330053 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00330146 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.060649 0.000015 -0.187438 2 9 0 0.040124 -0.000018 2.720816 3 1 0 0.894974 0.000002 3.078883 4 1 0 -0.152129 0.000001 0.748576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.910000 0.000000 3 H 3.403244 0.926812 0.000000 4 H 0.940474 1.981588 2.554752 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 736.8087143 6.0075911 5.9590042 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9423871882 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.76D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004358 -0.000000 -0.004113 Rot= 1.000000 0.000000 -0.000567 -0.000000 Ang= 0.06 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) = -200.973653422 A.U. after 8 cycles NFock= 8 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 -0.000897889 -0.000000180 0.012540461 2 9 -0.000072194 0.000000029 -0.002406132 3 1 -0.000001775 -0.000000000 0.000009341 4 1 0.000971858 0.000000151 -0.010143670 ------------------------------------------------------------------- Cartesian Forces: Max 0.012540461 RMS 0.004723193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007672370 RMS 0.003586203 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09328 R2 0.12301 0.27521 R3 -0.01271 -0.01104 0.58818 R4 -0.05803 -0.09892 -0.00776 0.07756 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01359 -0.02749 -0.00330 0.01630 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01340 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00511 0.01940 0.28420 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.90008731D-04 EMin= 3.76872746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00728914 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 5.49910 -0.00494 0.00000 0.00000 0.00000 5.49910 R2 1.77724 -0.00767 0.00000 -0.01863 -0.01863 1.75861 R3 1.75142 0.00000 0.00000 -0.00014 -0.00014 1.75128 R4 3.74466 0.00254 0.00000 0.01916 0.01916 3.76382 A1 2.06463 0.00002 0.00000 0.00506 0.00506 2.06969 A2 2.94700 0.00058 0.00000 -0.00279 -0.00279 2.94421 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005265 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.015572 0.001800 NO RMS Displacement 0.007290 0.001200 NO Predicted change in Energy=-9.507464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.061552 0.000015 -0.185720 2 9 0 0.042022 -0.000018 2.722436 3 1 0 0.895409 0.000002 3.083786 4 1 0 -0.153560 0.000001 0.740335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.910000 0.000000 3 H 3.406677 0.926739 0.000000 4 H 0.930615 1.991726 2.567508 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 740.0338071 6.0057186 5.9573718 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9817649332 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.001213 0.000000 0.002565 Rot= 1.000000 0.000000 -0.000391 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) = -200.973749520 A.U. after 8 cycles NFock= 8 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 0.000078863 -0.000000028 0.002329481 2 9 -0.000088102 0.000000026 -0.002339570 3 1 0.000002488 0.000000000 0.000001811 4 1 0.000006750 0.000000001 0.000008278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339570 RMS 0.000953685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564990 RMS 0.000722453 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-05 DEPred=-9.51D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.2021D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09347 R2 0.12327 0.27547 R3 -0.01265 -0.01093 0.58818 R4 -0.05818 -0.09911 -0.00782 0.07769 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01347 -0.02720 -0.00331 0.01617 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01333 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00510 0.01942 0.28456 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39416669D-08 EMin= 3.76872749D-03 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.00074283 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000026 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 5.49910 -0.00156 -0.00000 0.00000 -0.00000 5.49910 R2 1.75861 -0.00076 0.00002 -0.00000 0.00001 1.75862 R3 1.75128 0.00000 0.00000 0.00000 0.00000 1.75129 R4 3.76382 -0.00077 -0.00002 -0.00033 -0.00035 3.76347 A1 2.06969 0.00000 -0.00000 0.00071 0.00071 2.07040 A2 2.94421 -0.00017 0.00000 0.00141 0.00141 2.94562 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-6.211457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.91 -DE/DX = -0.0016 ! ! R2 R(1,4) 0.9306 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9267 -DE/DX = 0.0 ! ! R4 R(2,4) 1.9917 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 118.5846 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 168.6907 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00803377 RMS(Int)= 0.00820232 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00820232 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820232 Iteration 1 RMS(Cart)= 0.00264898 RMS(Int)= 0.00270442 Iteration 2 RMS(Cart)= 0.00087343 RMS(Int)= 0.00298837 Iteration 3 RMS(Cart)= 0.00028799 RMS(Int)= 0.00318936 Iteration 4 RMS(Cart)= 0.00009496 RMS(Int)= 0.00326473 Iteration 5 RMS(Cart)= 0.00003131 RMS(Int)= 0.00329048 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00329906 Iteration 7 RMS(Cart)= 0.00000340 RMS(Int)= 0.00330190 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00330284 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.064935 0.000015 -0.198382 2 9 0 0.043451 -0.000018 2.729612 3 1 0 0.896519 0.000002 3.091721 4 1 0 -0.152716 0.000001 0.737887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.930000 0.000000 3 H 3.427706 0.926741 0.000000 4 H 0.940375 2.001362 2.577097 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 742.2585592 5.9245535 5.8776395 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8072352187 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004255 -0.000000 -0.004086 Rot= 1.000000 0.000000 -0.000552 -0.000000 Ang= 0.06 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) = -200.973562199 A.U. after 8 cycles NFock= 8 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 -0.000849242 -0.000000181 0.012699473 2 9 -0.000082121 0.000000030 -0.002537621 3 1 -0.000002152 -0.000000000 0.000009555 4 1 0.000933514 0.000000151 -0.010171408 ------------------------------------------------------------------- Cartesian Forces: Max 0.012699473 RMS 0.004767714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007729778 RMS 0.003619250 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09347 R2 0.12327 0.27547 R3 -0.01265 -0.01093 0.58818 R4 -0.05818 -0.09911 -0.00782 0.07769 A1 -0.00041 0.00800 0.00338 0.00373 0.01514 A2 -0.01347 -0.02720 -0.00331 0.01617 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01333 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00511 0.01940 0.28440 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.90636697D-04 EMin= 3.76872744D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00729648 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53690 -0.00504 0.00000 0.00000 0.00000 5.53690 R2 1.77705 -0.00773 0.00000 -0.01865 -0.01865 1.75840 R3 1.75129 0.00000 0.00000 -0.00013 -0.00013 1.75115 R4 3.78203 0.00250 0.00000 0.01919 0.01919 3.80121 A1 2.07040 0.00002 0.00000 0.00508 0.00508 2.07548 A2 2.94993 0.00056 0.00000 -0.00286 -0.00286 2.94707 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005273 0.000450 NO RMS Force 0.002996 0.000300 NO Maximum Displacement 0.015584 0.001800 NO RMS Displacement 0.007297 0.001200 NO Predicted change in Energy=-9.538891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.065791 0.000015 -0.196658 2 9 0 0.045358 -0.000018 2.731233 3 1 0 0.896949 0.000002 3.096622 4 1 0 -0.154197 0.000001 0.729640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.930000 0.000000 3 H 3.431117 0.926670 0.000000 4 H 0.930508 2.011515 2.589886 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 745.5401466 5.9227150 5.8760347 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.8469264049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.001130 0.000000 0.002569 Rot= 1.000000 0.000000 -0.000383 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) = -200.973658615 A.U. after 8 cycles NFock= 8 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 0.000089586 -0.000000029 0.002458863 2 9 -0.000098191 0.000000027 -0.002468933 3 1 0.000002363 0.000000000 0.000001814 4 1 0.000006242 0.000000001 0.000008256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468933 RMS 0.001006621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651762 RMS 0.000762551 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.64D-05 DEPred=-9.54D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2149D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09365 R2 0.12352 0.27574 R3 -0.01260 -0.01082 0.58818 R4 -0.05833 -0.09930 -0.00787 0.07781 A1 -0.00041 0.00801 0.00338 0.00373 0.01514 A2 -0.01335 -0.02694 -0.00333 0.01605 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01327 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00511 0.01942 0.28477 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23284301D-08 EMin= 3.76872747D-03 Quartic linear search produced a step of -0.00086. Iteration 1 RMS(Cart)= 0.00070038 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 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 5.53690 -0.00165 -0.00000 0.00000 0.00000 5.53690 R2 1.75840 -0.00080 0.00002 -0.00000 0.00001 1.75842 R3 1.75115 0.00000 0.00000 0.00000 0.00000 1.75116 R4 3.80121 -0.00082 -0.00002 -0.00031 -0.00032 3.80089 A1 2.07548 0.00000 -0.00000 0.00068 0.00067 2.07615 A2 2.94707 -0.00018 0.00000 0.00133 0.00133 2.94840 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-5.386815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.93 -DE/DX = -0.0017 ! ! R2 R(1,4) 0.9305 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9267 -DE/DX = 0.0 ! ! R4 R(2,4) 2.0115 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 118.916 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 168.8548 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00803058 RMS(Int)= 0.00820322 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00820322 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820322 Iteration 1 RMS(Cart)= 0.00264849 RMS(Int)= 0.00270530 Iteration 2 RMS(Cart)= 0.00087346 RMS(Int)= 0.00298937 Iteration 3 RMS(Cart)= 0.00028806 RMS(Int)= 0.00319050 Iteration 4 RMS(Cart)= 0.00009500 RMS(Int)= 0.00326594 Iteration 5 RMS(Cart)= 0.00003133 RMS(Int)= 0.00329171 Iteration 6 RMS(Cart)= 0.00001033 RMS(Int)= 0.00330031 Iteration 7 RMS(Cart)= 0.00000341 RMS(Int)= 0.00330315 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00330409 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069146 0.000015 -0.209299 2 9 0 0.046786 -0.000018 2.738421 3 1 0 0.898074 0.000001 3.104524 4 1 0 -0.153395 0.000001 0.727192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.950000 0.000000 3 H 3.452092 0.926673 0.000000 4 H 0.940273 2.021167 2.599480 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 747.7269133 5.8432435 5.7979346 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.6740828411 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004162 -0.000000 -0.004063 Rot= 1.000000 0.000000 -0.000538 -0.000000 Ang= 0.06 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) = -200.973466479 A.U. after 8 cycles NFock= 8 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 -0.000802506 -0.000000182 0.012836729 2 9 -0.000091797 0.000000031 -0.002648795 3 1 -0.000002513 -0.000000000 0.000009742 4 1 0.000896816 0.000000151 -0.010197676 ------------------------------------------------------------------- Cartesian Forces: Max 0.012836729 RMS 0.004806655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007779967 RMS 0.003648165 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09365 R2 0.12352 0.27574 R3 -0.01260 -0.01082 0.58818 R4 -0.05833 -0.09930 -0.00787 0.07781 A1 -0.00041 0.00801 0.00338 0.00373 0.01514 A2 -0.01335 -0.02694 -0.00333 0.01605 -0.00594 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01327 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00512 0.01940 0.28463 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91219665D-04 EMin= 3.76872741D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00730440 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.57469 -0.00512 0.00000 0.00000 0.00000 5.57469 R2 1.77686 -0.00778 0.00000 -0.01866 -0.01866 1.75820 R3 1.75116 0.00000 0.00000 -0.00013 -0.00013 1.75103 R4 3.81945 0.00248 0.00000 0.01921 0.01921 3.83866 A1 2.07615 0.00002 0.00000 0.00510 0.00510 2.08125 A2 2.95267 0.00055 0.00000 -0.00293 -0.00293 2.94974 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005282 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.015594 0.001800 NO RMS Displacement 0.007305 0.001200 NO Predicted change in Energy=-9.568065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.069960 0.000015 -0.207571 2 9 0 0.048703 -0.000018 2.740041 3 1 0 0.898497 0.000001 3.109427 4 1 0 -0.154921 0.000001 0.718940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.950000 0.000000 3 H 3.455486 0.926604 0.000000 4 H 0.930398 2.031333 2.612302 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 751.0723350 5.8414367 5.7963558 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.7140752852 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.78D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001053 0.000000 0.002570 Rot= 1.000000 0.000000 -0.000375 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) = -200.973563189 A.U. after 8 cycles NFock= 8 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 0.000099926 -0.000000030 0.002568335 2 9 -0.000107986 0.000000029 -0.002578396 3 1 0.000002239 0.000000000 0.000001806 4 1 0.000005820 0.000000001 0.000008255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578396 RMS 0.001051437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725198 RMS 0.000796493 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.67D-05 DEPred=-9.57D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2263D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09381 R2 0.12376 0.27601 R3 -0.01255 -0.01072 0.58818 R4 -0.05847 -0.09950 -0.00792 0.07793 A1 -0.00041 0.00802 0.00338 0.00372 0.01514 A2 -0.01325 -0.02671 -0.00334 0.01594 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01322 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00512 0.01941 0.28501 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10472473D-08 EMin= 3.76872745D-03 Quartic linear search produced a step of -0.00086. Iteration 1 RMS(Cart)= 0.00066446 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 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 5.57469 -0.00173 -0.00000 0.00000 0.00000 5.57469 R2 1.75820 -0.00084 0.00002 -0.00000 0.00001 1.75821 R3 1.75103 0.00000 0.00000 0.00000 0.00000 1.75103 R4 3.83866 -0.00085 -0.00002 -0.00029 -0.00030 3.83836 A1 2.08125 0.00000 -0.00000 0.00065 0.00064 2.08189 A2 2.94974 -0.00019 0.00000 0.00125 0.00126 2.95099 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-4.727095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.95 -DE/DX = -0.0017 ! ! R2 R(1,4) 0.9304 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9266 -DE/DX = 0.0 ! ! R4 R(2,4) 2.0313 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 119.2466 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.0075 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00802765 RMS(Int)= 0.00820405 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00820405 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820405 Iteration 1 RMS(Cart)= 0.00264804 RMS(Int)= 0.00270611 Iteration 2 RMS(Cart)= 0.00087348 RMS(Int)= 0.00299030 Iteration 3 RMS(Cart)= 0.00028813 RMS(Int)= 0.00319154 Iteration 4 RMS(Cart)= 0.00009504 RMS(Int)= 0.00326704 Iteration 5 RMS(Cart)= 0.00003135 RMS(Int)= 0.00329285 Iteration 6 RMS(Cart)= 0.00001034 RMS(Int)= 0.00330145 Iteration 7 RMS(Cart)= 0.00000341 RMS(Int)= 0.00330430 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330524 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.073292 0.000015 -0.220194 2 9 0 0.050131 -0.000018 2.747240 3 1 0 0.899634 0.000001 3.117300 4 1 0 -0.154155 0.000001 0.716490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.970000 0.000000 3 H 3.476413 0.926607 0.000000 4 H 0.940168 2.041000 2.621900 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 753.2294177 5.7636098 5.7198424 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5428824751 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004078 -0.000000 -0.004044 Rot= 1.000000 0.000000 -0.000525 -0.000000 Ang= 0.06 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) = -200.973366972 A.U. after 7 cycles NFock= 7 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 -0.000757534 -0.000000182 0.012954441 2 9 -0.000101207 0.000000032 -0.002741762 3 1 -0.000002816 -0.000000000 0.000009907 4 1 0.000861557 0.000000150 -0.010222587 ------------------------------------------------------------------- Cartesian Forces: Max 0.012954441 RMS 0.004840477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007823638 RMS 0.003673283 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09381 R2 0.12376 0.27601 R3 -0.01255 -0.01072 0.58818 R4 -0.05847 -0.09950 -0.00792 0.07793 A1 -0.00041 0.00802 0.00338 0.00372 0.01514 A2 -0.01325 -0.02671 -0.00334 0.01594 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01322 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00513 0.01939 0.28487 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91759709D-04 EMin= 3.76872738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00731174 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61249 -0.00519 0.00000 0.00000 0.00000 5.61249 R2 1.77666 -0.00782 0.00000 -0.01867 -0.01867 1.75799 R3 1.75103 0.00000 0.00000 -0.00013 -0.00013 1.75091 R4 3.85693 0.00245 0.00000 0.01923 0.01923 3.87616 A1 2.08189 0.00002 0.00000 0.00512 0.00512 2.08701 A2 2.95522 0.00054 0.00000 -0.00299 -0.00299 2.95223 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005290 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.015603 0.001800 NO RMS Displacement 0.007312 0.001200 NO Predicted change in Energy=-9.595090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.074067 0.000016 -0.218462 2 9 0 0.052059 -0.000018 2.748859 3 1 0 0.900051 0.000001 3.122206 4 1 0 -0.155724 0.000001 0.708234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.970000 0.000000 3 H 3.479794 0.926541 0.000000 4 H 0.930286 2.051177 2.634753 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 756.6419349 5.7618337 5.7182889 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.5831651821 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000980 0.000000 0.002571 Rot= 1.000000 0.000000 -0.000369 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) = -200.973463955 A.U. after 8 cycles NFock= 8 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 0.000109819 -0.000000031 0.002660025 2 9 -0.000117393 0.000000029 -0.002670032 3 1 0.000002078 0.000000000 0.000001774 4 1 0.000005496 0.000000001 0.000008233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670032 RMS 0.001088988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786712 RMS 0.000824931 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.70D-05 DEPred=-9.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2362D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09396 R2 0.12398 0.27629 R3 -0.01250 -0.01062 0.58818 R4 -0.05861 -0.09969 -0.00797 0.07805 A1 -0.00040 0.00802 0.00338 0.00372 0.01514 A2 -0.01315 -0.02649 -0.00335 0.01584 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01317 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00512 0.01941 0.28526 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00899504D-08 EMin= 3.76872742D-03 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.00063618 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 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 5.61249 -0.00179 -0.00000 0.00000 0.00000 5.61249 R2 1.75799 -0.00087 0.00002 -0.00000 0.00001 1.75800 R3 1.75091 0.00000 0.00000 0.00000 0.00000 1.75091 R4 3.87616 -0.00088 -0.00002 -0.00027 -0.00029 3.87588 A1 2.08701 0.00000 -0.00000 0.00062 0.00062 2.08762 A2 2.95223 -0.00019 0.00000 0.00120 0.00120 2.95343 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-4.223705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.97 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9303 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9265 -DE/DX = 0.0 ! ! R4 R(2,4) 2.0512 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 119.5766 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.1503 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00802494 RMS(Int)= 0.00820481 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00820481 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820481 Iteration 1 RMS(Cart)= 0.00264763 RMS(Int)= 0.00270686 Iteration 2 RMS(Cart)= 0.00087351 RMS(Int)= 0.00299115 Iteration 3 RMS(Cart)= 0.00028819 RMS(Int)= 0.00319251 Iteration 4 RMS(Cart)= 0.00009508 RMS(Int)= 0.00326807 Iteration 5 RMS(Cart)= 0.00003137 RMS(Int)= 0.00329389 Iteration 6 RMS(Cart)= 0.00001035 RMS(Int)= 0.00330251 Iteration 7 RMS(Cart)= 0.00000341 RMS(Int)= 0.00330536 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330630 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.077382 0.000015 -0.231068 2 9 0 0.053489 -0.000018 2.756066 3 1 0 0.901199 0.000001 3.130056 4 1 0 -0.154987 0.000002 0.705783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.990000 0.000000 3 H 3.500683 0.926543 0.000000 4 H 0.940060 2.060855 2.644358 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 758.7798344 5.6856039 5.6433180 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4135885016 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.004005 -0.000000 -0.004027 Rot= 1.000000 0.000000 -0.000513 -0.000000 Ang= 0.06 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) = -200.973264312 A.U. after 7 cycles NFock= 7 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 -0.000714205 -0.000000183 0.013054633 2 9 -0.000110216 0.000000033 -0.002818427 3 1 -0.000003147 -0.000000000 0.000010028 4 1 0.000827567 0.000000150 -0.010246234 ------------------------------------------------------------------- Cartesian Forces: Max 0.013054633 RMS 0.004869629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007861435 RMS 0.003694933 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09396 R2 0.12398 0.27629 R3 -0.01250 -0.01062 0.58818 R4 -0.05861 -0.09969 -0.00797 0.07805 A1 -0.00040 0.00802 0.00338 0.00372 0.01514 A2 -0.01315 -0.02649 -0.00335 0.01584 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01317 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00513 0.01939 0.28512 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.92259639D-04 EMin= 3.76872735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00731984 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.65028 -0.00525 0.00000 0.00000 0.00000 5.65028 R2 1.77646 -0.00786 0.00000 -0.01868 -0.01868 1.75777 R3 1.75091 0.00000 0.00000 -0.00012 -0.00012 1.75079 R4 3.89445 0.00244 0.00000 0.01925 0.01925 3.91370 A1 2.08762 0.00002 0.00000 0.00515 0.00515 2.09277 A2 2.95761 0.00053 0.00000 -0.00303 -0.00303 2.95458 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005297 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.015611 0.001800 NO RMS Displacement 0.007320 0.001200 NO Predicted change in Energy=-9.620106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.078124 0.000016 -0.229335 2 9 0 0.055429 -0.000018 2.757681 3 1 0 0.901606 0.000001 3.134969 4 1 0 -0.156592 0.000002 0.697522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 2.990000 0.000000 3 H 3.504057 0.926479 0.000000 4 H 0.930173 2.071040 2.657241 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 762.2711561 5.6838560 5.6417881 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.4541504724 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000917 0.000000 0.002568 Rot= 1.000000 0.000000 -0.000363 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) = -200.973361549 A.U. after 8 cycles NFock= 8 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 0.000119273 -0.000000032 0.002735883 2 9 -0.000126474 0.000000030 -0.002745723 3 1 0.000001999 0.000000000 0.000001766 4 1 0.000005201 0.000000001 0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745723 RMS 0.001120059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837577 RMS 0.000848452 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.72D-05 DEPred=-9.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2445D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09410 R2 0.12419 0.27657 R3 -0.01245 -0.01052 0.58818 R4 -0.05874 -0.09988 -0.00801 0.07817 A1 -0.00040 0.00803 0.00338 0.00371 0.01514 A2 -0.01306 -0.02629 -0.00336 0.01575 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01312 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00513 0.01941 0.28553 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872740D-03 Quartic linear search produced a step of -0.00083. Iteration 1 RMS(Cart)= 0.00060841 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 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 5.65028 -0.00184 -0.00000 0.00000 0.00000 5.65028 R2 1.75777 -0.00089 0.00002 -0.00000 0.00001 1.75778 R3 1.75079 0.00000 0.00000 0.00000 0.00000 1.75079 R4 3.91370 -0.00091 -0.00002 -0.00026 -0.00027 3.91343 A1 2.09277 0.00000 -0.00000 0.00060 0.00059 2.09336 A2 2.95458 -0.00020 0.00000 0.00114 0.00115 2.95573 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 0.000885 0.001800 YES RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-3.761474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.99 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9302 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9265 -DE/DX = 0.0 ! ! R4 R(2,4) 2.071 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 119.9067 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.285 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00802241 RMS(Int)= 0.00820552 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00820552 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820552 Iteration 1 RMS(Cart)= 0.00264724 RMS(Int)= 0.00270755 Iteration 2 RMS(Cart)= 0.00087353 RMS(Int)= 0.00299193 Iteration 3 RMS(Cart)= 0.00028825 RMS(Int)= 0.00319340 Iteration 4 RMS(Cart)= 0.00009512 RMS(Int)= 0.00326901 Iteration 5 RMS(Cart)= 0.00003139 RMS(Int)= 0.00329486 Iteration 6 RMS(Cart)= 0.00001036 RMS(Int)= 0.00330349 Iteration 7 RMS(Cart)= 0.00000342 RMS(Int)= 0.00330635 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330729 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.081423 0.000016 -0.241926 2 9 0 0.056859 -0.000018 2.764895 3 1 0 0.902765 0.000001 3.142797 4 1 0 -0.155882 0.000002 0.695071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.010000 0.000000 3 H 3.524908 0.926481 0.000000 4 H 0.939951 2.080729 2.666852 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 764.3897644 5.6091795 5.5683186 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2861571329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003934 -0.000000 -0.004012 Rot= 1.000000 0.000000 -0.000502 -0.000000 Ang= 0.06 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) = -200.973159069 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000672389 -0.000000183 0.013139137 2 9 -0.000118818 0.000000033 -0.002880456 3 1 -0.000003465 -0.000000000 0.000010115 4 1 0.000794672 0.000000150 -0.010268796 ------------------------------------------------------------------- Cartesian Forces: Max 0.013139137 RMS 0.004894554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893976 RMS 0.003713439 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09410 R2 0.12419 0.27657 R3 -0.01245 -0.01052 0.58818 R4 -0.05874 -0.09988 -0.00801 0.07817 A1 -0.00040 0.00803 0.00338 0.00371 0.01514 A2 -0.01306 -0.02629 -0.00336 0.01575 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01312 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00514 0.01939 0.28539 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.92727863D-04 EMin= 3.76872732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00732687 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 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 5.68808 -0.00530 0.00000 0.00000 0.00000 5.68808 R2 1.77625 -0.00789 0.00000 -0.01869 -0.01869 1.75756 R3 1.75079 0.00000 0.00000 -0.00012 -0.00012 1.75068 R4 3.93201 0.00242 0.00000 0.01926 0.01926 3.95127 A1 2.09336 0.00002 0.00000 0.00517 0.00517 2.09853 A2 2.95987 0.00052 0.00000 -0.00307 -0.00307 2.95680 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.003017 0.000300 NO Maximum Displacement 0.015617 0.001800 NO RMS Displacement 0.007327 0.001200 NO Predicted change in Energy=-9.643535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.082132 0.000016 -0.240192 2 9 0 0.058810 -0.000018 2.766507 3 1 0 0.903163 0.000001 3.147715 4 1 0 -0.157522 0.000002 0.686807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.010000 0.000000 3 H 3.528274 0.926419 0.000000 4 H 0.930059 2.090921 2.679762 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 767.9600927 5.6074596 5.5668121 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.3269896847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000855 0.000000 0.002565 Rot= 1.000000 0.000000 -0.000358 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) = -200.973256544 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000128235 -0.000000032 0.002797432 2 9 -0.000135074 0.000000031 -0.002807002 3 1 0.000001890 0.000000000 0.000001744 4 1 0.000004948 0.000000001 0.000007826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807002 RMS 0.001145268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878827 RMS 0.000867532 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.75D-05 DEPred=-9.64D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2519D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09424 R2 0.12439 0.27685 R3 -0.01241 -0.01043 0.58818 R4 -0.05887 -0.10007 -0.00806 0.07829 A1 -0.00039 0.00804 0.00338 0.00371 0.01514 A2 -0.01298 -0.02611 -0.00337 0.01567 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01308 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00513 0.01940 0.28580 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872737D-03 Quartic linear search produced a step of -0.00080. Iteration 1 RMS(Cart)= 0.00058441 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 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 5.68808 -0.00188 -0.00000 0.00000 0.00000 5.68808 R2 1.75756 -0.00091 0.00001 -0.00000 0.00001 1.75757 R3 1.75068 0.00000 0.00000 0.00000 0.00000 1.75068 R4 3.95127 -0.00093 -0.00002 -0.00024 -0.00026 3.95101 A1 2.09853 0.00000 -0.00000 0.00058 0.00057 2.09910 A2 2.95680 -0.00020 0.00000 0.00110 0.00110 2.95789 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 0.000851 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.371079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.01 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9301 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9264 -DE/DX = 0.0 ! ! R4 R(2,4) 2.0909 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 120.2368 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.412 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00802006 RMS(Int)= 0.00820618 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00820618 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820618 Iteration 1 RMS(Cart)= 0.00264687 RMS(Int)= 0.00270820 Iteration 2 RMS(Cart)= 0.00087354 RMS(Int)= 0.00299267 Iteration 3 RMS(Cart)= 0.00028830 RMS(Int)= 0.00319423 Iteration 4 RMS(Cart)= 0.00009515 RMS(Int)= 0.00326990 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00329577 Iteration 6 RMS(Cart)= 0.00001036 RMS(Int)= 0.00330440 Iteration 7 RMS(Cart)= 0.00000342 RMS(Int)= 0.00330726 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330821 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.085418 0.000016 -0.252769 2 9 0 0.060242 -0.000018 2.773728 3 1 0 0.904332 0.000001 3.155524 4 1 0 -0.156837 0.000002 0.684354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.030000 0.000000 3 H 3.549094 0.926421 0.000000 4 H 0.939840 2.100621 2.689379 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 770.0648687 5.5342933 5.4948033 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.1605472649 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003869 -0.000000 -0.003998 Rot= 1.000000 0.000000 -0.000491 -0.000000 Ang= 0.06 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) = -200.973051759 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 -0.000632040 -0.000000183 0.013209471 2 9 -0.000126971 0.000000034 -0.002929281 3 1 -0.000003770 -0.000000000 0.000010180 4 1 0.000762782 0.000000149 -0.010290370 ------------------------------------------------------------------- Cartesian Forces: Max 0.013209471 RMS 0.004915622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921763 RMS 0.003729072 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09424 R2 0.12439 0.27685 R3 -0.01241 -0.01043 0.58818 R4 -0.05887 -0.10007 -0.00806 0.07829 A1 -0.00039 0.00804 0.00338 0.00371 0.01514 A2 -0.01298 -0.02611 -0.00337 0.01567 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01308 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00515 0.01938 0.28566 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93169393D-04 EMin= 3.76872728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00733358 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 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 5.72587 -0.00534 0.00000 0.00000 0.00000 5.72587 R2 1.77604 -0.00792 0.00000 -0.01870 -0.01870 1.75734 R3 1.75068 0.00000 0.00000 -0.00011 -0.00011 1.75057 R4 3.96960 0.00241 0.00000 0.01927 0.01927 3.98887 A1 2.09910 0.00002 0.00000 0.00519 0.00519 2.10429 A2 2.96200 0.00051 0.00000 -0.00311 -0.00311 2.95889 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.015622 0.001800 NO RMS Displacement 0.007334 0.001200 NO Predicted change in Energy=-9.665628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.086097 0.000016 -0.251033 2 9 0 0.062205 -0.000018 2.775335 3 1 0 0.904721 0.000001 3.160448 4 1 0 -0.158510 0.000002 0.676087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.030000 0.000000 3 H 3.552453 0.926360 0.000000 4 H 0.929944 2.110819 2.702315 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 773.7170342 5.5326007 5.4933198 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.2016420872 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000795 0.000000 0.002562 Rot= 1.000000 0.000000 -0.000352 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) = -200.973149460 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000136701 -0.000000033 0.002845985 2 9 -0.000143194 0.000000031 -0.002855272 3 1 0.000001791 0.000000000 0.000001733 4 1 0.000004702 0.000000001 0.000007554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855272 RMS 0.001165171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001911369 RMS 0.000882591 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.77D-05 DEPred=-9.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2586D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09436 R2 0.12459 0.27712 R3 -0.01237 -0.01034 0.58818 R4 -0.05899 -0.10026 -0.00810 0.07841 A1 -0.00039 0.00805 0.00338 0.00370 0.01514 A2 -0.01290 -0.02594 -0.00338 0.01560 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01305 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00514 0.01940 0.28607 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872734D-03 Quartic linear search produced a step of -0.00077. Iteration 1 RMS(Cart)= 0.00056265 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 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 5.72587 -0.00191 -0.00000 0.00000 0.00000 5.72587 R2 1.75734 -0.00093 0.00001 -0.00000 0.00001 1.75735 R3 1.75057 0.00000 0.00000 0.00000 0.00000 1.75057 R4 3.98887 -0.00094 -0.00001 -0.00023 -0.00025 3.98862 A1 2.10429 0.00000 -0.00000 0.00056 0.00056 2.10485 A2 2.95889 -0.00020 0.00000 0.00105 0.00105 2.95994 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 0.000003 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-3.025557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.03 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9299 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9264 -DE/DX = 0.0 ! ! R4 R(2,4) 2.1108 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 120.5671 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.5319 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801785 RMS(Int)= 0.00820679 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00820679 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00820679 Iteration 1 RMS(Cart)= 0.00264652 RMS(Int)= 0.00270880 Iteration 2 RMS(Cart)= 0.00087356 RMS(Int)= 0.00299335 Iteration 3 RMS(Cart)= 0.00028835 RMS(Int)= 0.00319501 Iteration 4 RMS(Cart)= 0.00009518 RMS(Int)= 0.00327072 Iteration 5 RMS(Cart)= 0.00003142 RMS(Int)= 0.00329661 Iteration 6 RMS(Cart)= 0.00001037 RMS(Int)= 0.00330525 Iteration 7 RMS(Cart)= 0.00000342 RMS(Int)= 0.00330811 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330906 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00330937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.089371 0.000016 -0.263597 2 9 0 0.063640 -0.000018 2.782562 3 1 0 0.905899 0.000001 3.168240 4 1 0 -0.157848 0.000002 0.673633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.050000 0.000000 3 H 3.573243 0.926363 0.000000 4 H 0.939728 2.120528 2.711940 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 775.8114865 5.4609033 5.4227329 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0367186463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003807 -0.000000 -0.003985 Rot= 1.000000 0.000000 -0.000482 -0.000000 Ang= 0.06 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) = -200.972942849 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000593118 -0.000000182 0.013266973 2 9 -0.000134659 0.000000034 -0.002966214 3 1 -0.000004053 -0.000000000 0.000010234 4 1 0.000731830 0.000000149 -0.010310993 ------------------------------------------------------------------- Cartesian Forces: Max 0.013266973 RMS 0.004933163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007945224 RMS 0.003742078 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09436 R2 0.12459 0.27712 R3 -0.01237 -0.01034 0.58818 R4 -0.05899 -0.10026 -0.00810 0.07841 A1 -0.00039 0.00805 0.00338 0.00370 0.01514 A2 -0.01290 -0.02594 -0.00338 0.01560 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01305 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00515 0.01938 0.28594 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93585849D-04 EMin= 3.76872725D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734064 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.76366 -0.00537 0.00000 0.00000 0.00000 5.76366 R2 1.77583 -0.00795 0.00000 -0.01871 -0.01871 1.75712 R3 1.75057 0.00000 0.00000 -0.00011 -0.00011 1.75046 R4 4.00722 0.00241 0.00000 0.01928 0.01928 4.02650 A1 2.10485 0.00002 0.00000 0.00522 0.00522 2.11006 A2 2.96402 0.00051 0.00000 -0.00315 -0.00315 2.96087 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.003027 0.000300 NO Maximum Displacement 0.015626 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-9.686467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.090021 0.000016 -0.261862 2 9 0 0.065615 -0.000018 2.784165 3 1 0 0.906278 0.000001 3.173170 4 1 0 -0.159552 0.000002 0.665364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.050000 0.000000 3 H 3.576598 0.926304 0.000000 4 H 0.929829 2.130732 2.724901 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 779.5507948 5.4592369 5.4212714 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.0780670506 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000739 0.000000 0.002558 Rot= 1.000000 0.000000 -0.000347 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) = -200.973040761 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000144659 -0.000000033 0.002882801 2 9 -0.000150821 0.000000031 -0.002891862 3 1 0.000001699 0.000000000 0.000001731 4 1 0.000004462 0.000000001 0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891862 RMS 0.001180295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936067 RMS 0.000894026 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.79D-05 DEPred=-9.69D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2648D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09448 R2 0.12478 0.27740 R3 -0.01232 -0.01026 0.58818 R4 -0.05911 -0.10045 -0.00814 0.07853 A1 -0.00038 0.00807 0.00338 0.00370 0.01514 A2 -0.01283 -0.02578 -0.00339 0.01553 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01301 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00515 0.01940 0.28635 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872731D-03 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.00054352 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 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 5.76366 -0.00194 -0.00000 0.00000 0.00000 5.76366 R2 1.75712 -0.00094 0.00001 -0.00000 0.00001 1.75713 R3 1.75046 0.00000 0.00000 0.00000 0.00000 1.75046 R4 4.02650 -0.00096 -0.00001 -0.00022 -0.00023 4.02626 A1 2.11006 0.00000 -0.00000 0.00054 0.00054 2.11061 A2 2.96087 -0.00020 0.00000 0.00101 0.00101 2.96188 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 0.000003 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-2.728250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.05 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9298 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9263 -DE/DX = 0.0 ! ! R4 R(2,4) 2.1307 -DE/DX = -0.001 ! ! A1 A(3,2,4) 120.8978 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.6454 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801580 RMS(Int)= 0.00820736 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00820736 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820736 Iteration 1 RMS(Cart)= 0.00264620 RMS(Int)= 0.00270936 Iteration 2 RMS(Cart)= 0.00087357 RMS(Int)= 0.00299399 Iteration 3 RMS(Cart)= 0.00028839 RMS(Int)= 0.00319573 Iteration 4 RMS(Cart)= 0.00009521 RMS(Int)= 0.00327148 Iteration 5 RMS(Cart)= 0.00003143 RMS(Int)= 0.00329739 Iteration 6 RMS(Cart)= 0.00001038 RMS(Int)= 0.00330604 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00330891 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00330985 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.093286 0.000016 -0.274414 2 9 0 0.067052 -0.000018 2.791396 3 1 0 0.907464 0.000001 3.180947 4 1 0 -0.158911 0.000002 0.662908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.070000 0.000000 3 H 3.597363 0.926306 0.000000 4 H 0.939616 2.140449 2.734535 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 781.6392572 5.3889682 5.3520687 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9146310735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003750 -0.000000 -0.003974 Rot= 1.000000 0.000000 -0.000472 -0.000000 Ang= 0.05 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) = -200.972832756 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 -0.000555553 -0.000000182 0.013312929 2 9 -0.000141870 0.000000034 -0.002992547 3 1 -0.000004320 -0.000000000 0.000010278 4 1 0.000701743 0.000000149 -0.010330660 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312929 RMS 0.004947502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007964757 RMS 0.003752697 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09448 R2 0.12478 0.27740 R3 -0.01232 -0.01026 0.58818 R4 -0.05911 -0.10045 -0.00814 0.07853 A1 -0.00038 0.00807 0.00338 0.00370 0.01514 A2 -0.01283 -0.02578 -0.00339 0.01553 -0.00595 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01301 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00516 0.01938 0.28622 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93975725D-04 EMin= 3.76872721D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734863 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.80146 -0.00539 0.00000 0.00000 0.00000 5.80146 R2 1.77562 -0.00796 0.00000 -0.01871 -0.01871 1.75690 R3 1.75046 0.00000 0.00000 -0.00011 -0.00011 1.75036 R4 4.04486 0.00241 0.00000 0.01929 0.01929 4.06415 A1 2.11061 0.00002 0.00000 0.00525 0.00525 2.11585 A2 2.96593 0.00050 0.00000 -0.00318 -0.00318 2.96275 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005326 0.000450 NO RMS Force 0.003031 0.000300 NO Maximum Displacement 0.015632 0.001800 NO RMS Displacement 0.007349 0.001200 NO Predicted change in Energy=-9.705976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.093909 0.000016 -0.272679 2 9 0 0.069040 -0.000018 2.792993 3 1 0 0.907832 0.000001 3.185888 4 1 0 -0.160644 0.000002 0.654636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.070000 0.000000 3 H 3.600718 0.926249 0.000000 4 H 0.929714 2.150657 2.747522 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 785.4745974 5.3873263 5.3506280 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.9562236975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000687 0.000000 0.002552 Rot= 1.000000 0.000000 -0.000343 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) = -200.972930867 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000152103 -0.000000033 0.002909203 2 9 -0.000157965 0.000000032 -0.002918130 3 1 0.000001617 0.000000000 0.000001737 4 1 0.000004245 0.000000001 0.000007190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918130 RMS 0.001191187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953820 RMS 0.000902254 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.81D-05 DEPred=-9.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2702D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09459 R2 0.12496 0.27767 R3 -0.01228 -0.01018 0.58818 R4 -0.05922 -0.10063 -0.00818 0.07864 A1 -0.00037 0.00808 0.00338 0.00369 0.01514 A2 -0.01276 -0.02564 -0.00339 0.01546 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01298 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00515 0.01939 0.28663 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872727D-03 Quartic linear search produced a step of -0.00072. Iteration 1 RMS(Cart)= 0.00052815 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 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 5.80146 -0.00195 -0.00000 0.00000 0.00000 5.80146 R2 1.75690 -0.00095 0.00001 -0.00000 0.00001 1.75692 R3 1.75036 0.00000 0.00000 0.00000 0.00000 1.75036 R4 4.06415 -0.00097 -0.00001 -0.00021 -0.00023 4.06393 A1 2.11585 0.00000 -0.00000 0.00053 0.00053 2.11638 A2 2.96275 -0.00021 0.00000 0.00098 0.00098 2.96373 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-2.491997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.07 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9297 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9262 -DE/DX = 0.0 ! ! R4 R(2,4) 2.1507 -DE/DX = -0.001 ! ! A1 A(3,2,4) 121.2294 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.7531 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801386 RMS(Int)= 0.00820790 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00820790 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820790 Iteration 1 RMS(Cart)= 0.00264590 RMS(Int)= 0.00270988 Iteration 2 RMS(Cart)= 0.00087358 RMS(Int)= 0.00299459 Iteration 3 RMS(Cart)= 0.00028843 RMS(Int)= 0.00319641 Iteration 4 RMS(Cart)= 0.00009523 RMS(Int)= 0.00327220 Iteration 5 RMS(Cart)= 0.00003144 RMS(Int)= 0.00329813 Iteration 6 RMS(Cart)= 0.00001038 RMS(Int)= 0.00330679 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00330965 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00331060 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097168 0.000016 -0.285221 2 9 0 0.070481 -0.000018 2.800227 3 1 0 0.909026 0.000001 3.193654 4 1 0 -0.160020 0.000002 0.652178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.090000 0.000000 3 H 3.621464 0.926251 0.000000 4 H 0.939504 2.160381 2.757165 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 787.5633991 5.3184477 5.2827729 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7942441974 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003697 -0.000000 -0.003965 Rot= 1.000000 0.000000 -0.000464 -0.000000 Ang= 0.05 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) = -200.972721846 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000519216 -0.000000182 0.013348664 2 9 -0.000148630 0.000000034 -0.003009631 3 1 -0.000004568 -0.000000000 0.000010315 4 1 0.000672413 0.000000148 -0.010349349 ------------------------------------------------------------------- Cartesian Forces: Max 0.013348664 RMS 0.004958979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007980764 RMS 0.003761180 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09459 R2 0.12496 0.27767 R3 -0.01228 -0.01018 0.58818 R4 -0.05922 -0.10063 -0.00818 0.07864 A1 -0.00037 0.00808 0.00338 0.00369 0.01514 A2 -0.01276 -0.02564 -0.00339 0.01546 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01298 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00516 0.01938 0.28651 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94336017D-04 EMin= 3.76872718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00735794 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.83925 -0.00541 0.00000 0.00000 0.00000 5.83925 R2 1.77541 -0.00798 0.00000 -0.01872 -0.01872 1.75669 R3 1.75036 0.00000 0.00000 -0.00010 -0.00010 1.75026 R4 4.08253 0.00241 0.00000 0.01929 0.01930 4.10182 A1 2.11638 0.00002 0.00000 0.00528 0.00528 2.12167 A2 2.96775 0.00050 0.00000 -0.00320 -0.00320 2.96455 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005332 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.015638 0.001800 NO RMS Displacement 0.007358 0.001200 NO Predicted change in Energy=-9.724005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.097770 0.000016 -0.283490 2 9 0 0.072485 -0.000018 2.801816 3 1 0 0.909381 0.000001 3.198608 4 1 0 -0.161777 0.000002 0.643903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.090000 0.000000 3 H 3.624826 0.926196 0.000000 4 H 0.929599 2.170592 2.770181 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 791.5072710 5.3168283 5.2813516 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.8360709064 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000642 0.000000 0.002543 Rot= 1.000000 0.000000 -0.000340 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) = -200.972820139 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000159047 -0.000000033 0.002926618 2 9 -0.000164657 0.000000032 -0.002935490 3 1 0.000001537 0.000000000 0.000001745 4 1 0.000004073 0.000000001 0.000007127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935490 RMS 0.001198425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965580 RMS 0.000907713 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.83D-05 DEPred=-9.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2749D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09469 R2 0.12513 0.27794 R3 -0.01225 -0.01010 0.58818 R4 -0.05933 -0.10082 -0.00822 0.07876 A1 -0.00037 0.00810 0.00338 0.00368 0.01514 A2 -0.01270 -0.02550 -0.00340 0.01540 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01295 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00516 0.01939 0.28693 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872724D-03 Quartic linear search produced a step of -0.00071. Iteration 1 RMS(Cart)= 0.00051776 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 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 5.83925 -0.00197 -0.00000 0.00000 0.00000 5.83925 R2 1.75669 -0.00096 0.00001 -0.00000 0.00001 1.75670 R3 1.75026 0.00000 0.00000 0.00000 0.00000 1.75026 R4 4.10182 -0.00097 -0.00001 -0.00021 -0.00022 4.10160 A1 2.12167 0.00000 -0.00000 0.00053 0.00052 2.12219 A2 2.96455 -0.00021 0.00000 0.00095 0.00096 2.96550 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-2.329524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.09 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9296 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9262 -DE/DX = 0.0 ! ! R4 R(2,4) 2.1706 -DE/DX = -0.001 ! ! A1 A(3,2,4) 121.5625 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.8561 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801201 RMS(Int)= 0.00820841 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00820841 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820841 Iteration 1 RMS(Cart)= 0.00264561 RMS(Int)= 0.00271038 Iteration 2 RMS(Cart)= 0.00087360 RMS(Int)= 0.00299516 Iteration 3 RMS(Cart)= 0.00028847 RMS(Int)= 0.00319705 Iteration 4 RMS(Cart)= 0.00009526 RMS(Int)= 0.00327289 Iteration 5 RMS(Cart)= 0.00003146 RMS(Int)= 0.00329883 Iteration 6 RMS(Cart)= 0.00001039 RMS(Int)= 0.00330749 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00331037 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00331131 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101026 0.000016 -0.296023 2 9 0 0.073931 -0.000018 2.809052 3 1 0 0.910582 0.000001 3.206366 4 1 0 -0.161167 0.000002 0.641442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.110000 0.000000 3 H 3.645557 0.926198 0.000000 4 H 0.939392 2.180322 2.779835 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 793.6048769 5.2493019 5.2148086 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6755175370 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003651 -0.000000 -0.003958 Rot= 1.000000 0.000000 -0.000456 -0.000000 Ang= 0.05 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) = -200.972610430 A.U. after 7 cycles NFock= 7 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 -0.000483907 -0.000000181 0.013375570 2 9 -0.000154973 0.000000034 -0.003018833 3 1 -0.000004801 -0.000000000 0.000010338 4 1 0.000643681 0.000000148 -0.010367076 ------------------------------------------------------------------- Cartesian Forces: Max 0.013375570 RMS 0.004967965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007993679 RMS 0.003767803 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09469 R2 0.12513 0.27794 R3 -0.01225 -0.01010 0.58818 R4 -0.05933 -0.10082 -0.00822 0.07876 A1 -0.00037 0.00810 0.00338 0.00368 0.01514 A2 -0.01270 -0.02550 -0.00340 0.01540 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01295 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00517 0.01937 0.28680 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94665202D-04 EMin= 3.76872714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00736853 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.87705 -0.00542 0.00000 0.00000 0.00000 5.87705 R2 1.77519 -0.00799 0.00000 -0.01872 -0.01872 1.75647 R3 1.75026 0.00000 0.00000 -0.00010 -0.00010 1.75016 R4 4.12021 0.00241 0.00000 0.01930 0.01930 4.13951 A1 2.12219 0.00002 0.00000 0.00533 0.00533 2.12752 A2 2.96949 0.00049 0.00000 -0.00321 -0.00321 2.96628 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.015644 0.001800 NO RMS Displacement 0.007369 0.001200 NO Predicted change in Energy=-9.740478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.101612 0.000016 -0.294296 2 9 0 0.075952 -0.000018 2.810630 3 1 0 0.910923 0.000000 3.211339 4 1 0 -0.162944 0.000002 0.633163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.110000 0.000000 3 H 3.648933 0.926145 0.000000 4 H 0.929486 2.190533 2.792881 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 797.6717005 5.2477030 5.2134051 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.7175680985 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000604 0.000000 0.002531 Rot= 1.000000 0.000000 -0.000338 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) = -200.972708889 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000165509 -0.000000033 0.002936493 2 9 -0.000170903 0.000000031 -0.002945283 3 1 0.000001424 0.000000000 0.000001722 4 1 0.000003970 0.000000001 0.000007068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945283 RMS 0.001202579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972290 RMS 0.000910838 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.85D-05 DEPred=-9.74D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2785D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09478 R2 0.12529 0.27821 R3 -0.01221 -0.01002 0.58818 R4 -0.05943 -0.10101 -0.00825 0.07887 A1 -0.00036 0.00812 0.00338 0.00367 0.01514 A2 -0.01264 -0.02537 -0.00341 0.01534 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01292 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00516 0.01939 0.28722 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872721D-03 Quartic linear search produced a step of -0.00070. Iteration 1 RMS(Cart)= 0.00051241 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 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 5.87705 -0.00197 -0.00000 0.00000 0.00000 5.87705 R2 1.75647 -0.00096 0.00001 -0.00000 0.00001 1.75648 R3 1.75016 0.00000 0.00000 0.00000 0.00000 1.75016 R4 4.13951 -0.00097 -0.00001 -0.00020 -0.00021 4.13929 A1 2.12752 0.00000 -0.00000 0.00053 0.00052 2.12804 A2 2.96628 -0.00020 0.00000 0.00094 0.00094 2.96723 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-2.240122D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.11 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9295 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9261 -DE/DX = 0.0 ! ! R4 R(2,4) 2.1905 -DE/DX = -0.001 ! ! A1 A(3,2,4) 121.8978 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 169.9555 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801023 RMS(Int)= 0.00820890 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00820890 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820890 Iteration 1 RMS(Cart)= 0.00264533 RMS(Int)= 0.00271087 Iteration 2 RMS(Cart)= 0.00087361 RMS(Int)= 0.00299571 Iteration 3 RMS(Cart)= 0.00028851 RMS(Int)= 0.00319768 Iteration 4 RMS(Cart)= 0.00009528 RMS(Int)= 0.00327355 Iteration 5 RMS(Cart)= 0.00003147 RMS(Int)= 0.00329951 Iteration 6 RMS(Cart)= 0.00001039 RMS(Int)= 0.00330818 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00331106 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00331201 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.104869 0.000016 -0.306822 2 9 0 0.077404 -0.000018 2.817866 3 1 0 0.912128 0.000000 3.219093 4 1 0 -0.162344 0.000002 0.630700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.130000 0.000000 3 H 3.669654 0.926147 0.000000 4 H 0.939281 2.200267 2.802547 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 799.7867360 5.1814927 5.1481400 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.5584119189 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003611 -0.000000 -0.003953 Rot= 1.000000 0.000000 -0.000449 -0.000000 Ang= 0.05 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) = -200.972498767 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000449396 -0.000000181 0.013395014 2 9 -0.000160971 0.000000033 -0.003021404 3 1 -0.000004985 -0.000000000 0.000010362 4 1 0.000615352 0.000000148 -0.010383972 ------------------------------------------------------------------- Cartesian Forces: Max 0.013395014 RMS 0.004974843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008003965 RMS 0.003772849 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09478 R2 0.12529 0.27821 R3 -0.01221 -0.01002 0.58818 R4 -0.05943 -0.10101 -0.00825 0.07887 A1 -0.00036 0.00812 0.00338 0.00367 0.01514 A2 -0.01264 -0.02537 -0.00341 0.01534 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01292 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00517 0.01937 0.28710 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94967459D-04 EMin= 3.76872711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00737974 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.91484 -0.00543 0.00000 0.00000 0.00000 5.91484 R2 1.77498 -0.00800 0.00000 -0.01872 -0.01872 1.75626 R3 1.75016 0.00000 0.00000 -0.00010 -0.00010 1.75007 R4 4.15790 0.00241 0.00000 0.01929 0.01929 4.17720 A1 2.12804 0.00002 0.00000 0.00537 0.00537 2.13341 A2 2.97118 0.00049 0.00000 -0.00321 -0.00321 2.96798 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.015651 0.001800 NO RMS Displacement 0.007380 0.001200 NO Predicted change in Energy=-9.755604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.105442 0.000016 -0.305101 2 9 0 0.079443 -0.000018 2.819433 3 1 0 0.912454 0.000000 3.224087 4 1 0 -0.164137 0.000002 0.622418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.130000 0.000000 3 H 3.673048 0.926095 0.000000 4 H 0.929374 2.210477 2.815623 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 803.9884810 5.1799129 5.1467536 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.6006773914 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000570 0.000000 0.002518 Rot= 1.000000 0.000000 -0.000336 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) = -200.972597380 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000171543 -0.000000033 0.002940122 2 9 -0.000176838 0.000000031 -0.002948713 3 1 0.000001386 0.000000000 0.000001743 4 1 0.000003909 0.000000001 0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948713 RMS 0.001204159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974761 RMS 0.000912006 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.86D-05 DEPred=-9.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2812D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09486 R2 0.12544 0.27848 R3 -0.01217 -0.00995 0.58818 R4 -0.05953 -0.10119 -0.00829 0.07899 A1 -0.00035 0.00814 0.00338 0.00366 0.01514 A2 -0.01257 -0.02524 -0.00342 0.01529 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01289 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00516 0.01939 0.28751 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872718D-03 Quartic linear search produced a step of -0.00067. Iteration 1 RMS(Cart)= 0.00051032 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 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 5.91484 -0.00197 -0.00000 0.00000 0.00000 5.91484 R2 1.75626 -0.00096 0.00001 -0.00000 0.00001 1.75627 R3 1.75007 0.00000 0.00000 0.00000 0.00000 1.75007 R4 4.17720 -0.00098 -0.00001 -0.00020 -0.00021 4.17699 A1 2.13341 0.00000 -0.00000 0.00053 0.00052 2.13394 A2 2.96798 -0.00020 0.00000 0.00093 0.00094 2.96891 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-2.192671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.13 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9294 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9261 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2105 -DE/DX = -0.001 ! ! A1 A(3,2,4) 122.2357 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.0526 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800849 RMS(Int)= 0.00820939 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00820939 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820939 Iteration 1 RMS(Cart)= 0.00264506 RMS(Int)= 0.00271135 Iteration 2 RMS(Cart)= 0.00087362 RMS(Int)= 0.00299626 Iteration 3 RMS(Cart)= 0.00028855 RMS(Int)= 0.00319830 Iteration 4 RMS(Cart)= 0.00009530 RMS(Int)= 0.00327421 Iteration 5 RMS(Cart)= 0.00003148 RMS(Int)= 0.00330018 Iteration 6 RMS(Cart)= 0.00001040 RMS(Int)= 0.00330886 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00331173 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00331268 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.108703 0.000016 -0.317620 2 9 0 0.080902 -0.000018 2.826668 3 1 0 0.913664 0.000000 3.231838 4 1 0 -0.163543 0.000002 0.619950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.150000 0.000000 3 H 3.693763 0.926097 0.000000 4 H 0.939172 2.220216 2.825302 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 806.1271414 5.1149841 5.0827335 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.4428900869 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003576 -0.000000 -0.003950 Rot= 1.000000 0.000000 -0.000442 -0.000000 Ang= 0.05 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) = -200.972387079 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000415521 -0.000000180 0.013408070 2 9 -0.000166569 0.000000033 -0.003018245 3 1 -0.000005198 -0.000000000 0.000010347 4 1 0.000587288 0.000000147 -0.010400171 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408070 RMS 0.004979919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008011998 RMS 0.003776546 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09486 R2 0.12544 0.27848 R3 -0.01217 -0.00995 0.58818 R4 -0.05953 -0.10119 -0.00829 0.07899 A1 -0.00035 0.00814 0.00338 0.00366 0.01514 A2 -0.01257 -0.02524 -0.00342 0.01529 -0.00596 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01289 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00518 0.01937 0.28739 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95250556D-04 EMin= 3.76872707D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00739131 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95264 -0.00544 0.00000 0.00000 0.00000 5.95264 R2 1.77478 -0.00801 0.00000 -0.01872 -0.01872 1.75606 R3 1.75007 -0.00000 0.00000 -0.00009 -0.00009 1.74997 R4 4.19560 0.00242 0.00000 0.01929 0.01929 4.21489 A1 2.13394 0.00002 0.00000 0.00543 0.00543 2.13936 A2 2.97285 0.00049 0.00000 -0.00320 -0.00320 2.96964 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.003047 0.000300 NO Maximum Displacement 0.015658 0.001800 NO RMS Displacement 0.007392 0.001200 NO Predicted change in Energy=-9.769772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.109265 0.000016 -0.315906 2 9 0 0.082961 -0.000018 2.828223 3 1 0 0.913973 0.000000 3.236855 4 1 0 -0.165350 0.000002 0.611664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.150000 0.000000 3 H 3.697178 0.926046 0.000000 4 H 0.929264 2.230424 2.838409 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 810.4728955 5.1134227 5.0813634 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.4853632420 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000540 0.000000 0.002503 Rot= 1.000000 0.000000 -0.000335 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) = -200.972485838 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000177178 -0.000000033 0.002938274 2 9 -0.000182359 0.000000031 -0.002946506 3 1 0.000001309 0.000000000 0.000001742 4 1 0.000003872 0.000000001 0.000006490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946506 RMS 0.001203469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973517 RMS 0.000911458 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.88D-05 DEPred=-9.77D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2835D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09494 R2 0.12558 0.27873 R3 -0.01214 -0.00988 0.58818 R4 -0.05963 -0.10138 -0.00832 0.07911 A1 -0.00033 0.00816 0.00338 0.00365 0.01514 A2 -0.01251 -0.02511 -0.00342 0.01523 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01287 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00517 0.01938 0.28780 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872714D-03 Quartic linear search produced a step of -0.00064. Iteration 1 RMS(Cart)= 0.00050920 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 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 5.95264 -0.00197 -0.00000 0.00000 0.00000 5.95264 R2 1.75606 -0.00096 0.00001 -0.00000 0.00001 1.75607 R3 1.74997 0.00000 0.00000 0.00000 0.00000 1.74998 R4 4.21489 -0.00098 -0.00001 -0.00020 -0.00021 4.21468 A1 2.13936 0.00000 -0.00000 0.00053 0.00053 2.13989 A2 2.96964 -0.00020 0.00000 0.00093 0.00093 2.97057 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.160029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.15 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9293 -DE/DX = -0.001 ! ! R3 R(2,3) 0.926 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2304 -DE/DX = -0.001 ! ! A1 A(3,2,4) 122.5766 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.1479 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800679 RMS(Int)= 0.00820986 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00820986 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00820986 Iteration 1 RMS(Cart)= 0.00264480 RMS(Int)= 0.00271182 Iteration 2 RMS(Cart)= 0.00087363 RMS(Int)= 0.00299679 Iteration 3 RMS(Cart)= 0.00028859 RMS(Int)= 0.00319890 Iteration 4 RMS(Cart)= 0.00009533 RMS(Int)= 0.00327485 Iteration 5 RMS(Cart)= 0.00003149 RMS(Int)= 0.00330084 Iteration 6 RMS(Cart)= 0.00001040 RMS(Int)= 0.00330952 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00331240 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331335 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00331367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.112531 0.000016 -0.328418 2 9 0 0.084426 -0.000018 2.835457 3 1 0 0.915186 0.000000 3.244604 4 1 0 -0.164762 0.000002 0.609194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.170000 0.000000 3 H 3.717888 0.926048 0.000000 4 H 0.939065 2.240166 2.848101 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 812.6376549 5.0497423 5.0185569 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.3289183079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.22D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003542 -0.000000 -0.003947 Rot= 1.000000 0.000000 -0.000436 -0.000000 Ang= 0.05 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) = -200.972275564 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000382208 -0.000000180 0.013415526 2 9 -0.000171803 0.000000033 -0.003010006 3 1 -0.000005403 -0.000000000 0.000010312 4 1 0.000559413 0.000000147 -0.010415833 ------------------------------------------------------------------- Cartesian Forces: Max 0.013415526 RMS 0.004983429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008018079 RMS 0.003779069 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09494 R2 0.12558 0.27873 R3 -0.01214 -0.00988 0.58818 R4 -0.05963 -0.10138 -0.00832 0.07911 A1 -0.00033 0.00816 0.00338 0.00365 0.01514 A2 -0.01251 -0.02511 -0.00342 0.01523 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01287 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00518 0.01937 0.28768 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95523217D-04 EMin= 3.76872703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00740300 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.99043 -0.00544 0.00000 0.00000 0.00000 5.99043 R2 1.77458 -0.00802 0.00000 -0.01873 -0.01872 1.75585 R3 1.74998 -0.00000 0.00000 -0.00009 -0.00009 1.74988 R4 4.23330 0.00243 0.00000 0.01929 0.01929 4.25259 A1 2.13989 0.00002 0.00000 0.00548 0.00548 2.14537 A2 2.97448 0.00049 0.00000 -0.00320 -0.00320 2.97128 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005355 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.015665 0.001800 NO RMS Displacement 0.007403 0.001200 NO Predicted change in Energy=-9.783418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.113082 0.000016 -0.326711 2 9 0 0.086505 -0.000018 2.837000 3 1 0 0.915479 0.000000 3.249644 4 1 0 -0.166583 0.000002 0.600904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.170000 0.000000 3 H 3.721324 0.925999 0.000000 4 H 0.929157 2.250372 2.861238 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 817.1331248 5.0481990 5.0172031 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.3715936694 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000509 0.000000 0.002488 Rot= 1.000000 0.000000 -0.000333 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) = -200.972374465 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000182434 -0.000000033 0.002931429 2 9 -0.000187499 0.000000031 -0.002939209 3 1 0.000001236 0.000000000 0.000001745 4 1 0.000003829 0.000000001 0.000006034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939209 RMS 0.001200719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001968894 RMS 0.000909348 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.89D-05 DEPred=-9.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2859D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09502 R2 0.12572 0.27898 R3 -0.01210 -0.00981 0.58818 R4 -0.05973 -0.10155 -0.00836 0.07922 A1 -0.00032 0.00819 0.00338 0.00364 0.01514 A2 -0.01245 -0.02499 -0.00343 0.01518 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01284 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00517 0.01938 0.28807 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872710D-03 Quartic linear search produced a step of -0.00059. Iteration 1 RMS(Cart)= 0.00050751 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 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 5.99043 -0.00197 -0.00000 0.00000 0.00000 5.99043 R2 1.75585 -0.00096 0.00001 -0.00000 0.00001 1.75586 R3 1.74988 0.00000 0.00000 0.00000 0.00000 1.74989 R4 4.25259 -0.00097 -0.00001 -0.00019 -0.00020 4.25238 A1 2.14537 0.00000 -0.00000 0.00053 0.00053 2.14589 A2 2.97128 -0.00020 0.00000 0.00092 0.00093 2.97220 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.120827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.17 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9292 -DE/DX = -0.001 ! ! R3 R(2,3) 0.926 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2504 -DE/DX = -0.001 ! ! A1 A(3,2,4) 122.9205 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.2416 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800512 RMS(Int)= 0.00821033 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00821033 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821033 Iteration 1 RMS(Cart)= 0.00264454 RMS(Int)= 0.00271228 Iteration 2 RMS(Cart)= 0.00087365 RMS(Int)= 0.00299732 Iteration 3 RMS(Cart)= 0.00028862 RMS(Int)= 0.00319950 Iteration 4 RMS(Cart)= 0.00009535 RMS(Int)= 0.00327548 Iteration 5 RMS(Cart)= 0.00003150 RMS(Int)= 0.00330149 Iteration 6 RMS(Cart)= 0.00001041 RMS(Int)= 0.00331018 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00331306 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331401 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.116352 0.000016 -0.339216 2 9 0 0.087976 -0.000018 2.844233 3 1 0 0.916696 0.000000 3.257391 4 1 0 -0.166001 0.000003 0.598430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.190000 0.000000 3 H 3.742028 0.926001 0.000000 4 H 0.938960 2.260118 2.870942 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 819.3239499 4.9857356 4.9555800 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.2164650672 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003508 -0.000000 -0.003943 Rot= 1.000000 0.000000 -0.000430 -0.000000 Ang= 0.05 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) = -200.972164405 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 -0.000349471 -0.000000179 0.013417871 2 9 -0.000176662 0.000000033 -0.002997095 3 1 -0.000005596 -0.000000000 0.000010266 4 1 0.000531729 0.000000147 -0.010431043 ------------------------------------------------------------------- Cartesian Forces: Max 0.013417871 RMS 0.004985518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008022397 RMS 0.003780527 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09502 R2 0.12572 0.27898 R3 -0.01210 -0.00981 0.58818 R4 -0.05973 -0.10155 -0.00836 0.07922 A1 -0.00032 0.00819 0.00338 0.00364 0.01514 A2 -0.01245 -0.02499 -0.00343 0.01518 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01284 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00519 0.01936 0.28795 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95790714D-04 EMin= 3.76872699D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00741503 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.02823 -0.00543 0.00000 0.00000 0.00000 6.02823 R2 1.77438 -0.00802 0.00000 -0.01873 -0.01873 1.75565 R3 1.74989 -0.00000 0.00000 -0.00009 -0.00009 1.74980 R4 4.27100 0.00244 0.00000 0.01928 0.01928 4.29029 A1 2.14589 0.00002 0.00000 0.00553 0.00553 2.15142 A2 2.97608 0.00049 0.00000 -0.00320 -0.00320 2.97288 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.015671 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-9.796806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.116891 0.000016 -0.337516 2 9 0 0.090075 -0.000018 2.845763 3 1 0 0.916972 0.000000 3.262454 4 1 0 -0.167837 0.000003 0.590137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.190000 0.000000 3 H 3.745485 0.925953 0.000000 4 H 0.929051 2.270323 2.884110 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 823.9744861 4.9842102 4.9542421 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.2593379751 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.19D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000478 0.000000 0.002473 Rot= 1.000000 0.000000 -0.000332 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) = -200.972263445 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000187317 -0.000000032 0.002919863 2 9 -0.000192246 0.000000031 -0.002927172 3 1 0.000001170 0.000000000 0.000001756 4 1 0.000003759 0.000000002 0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927172 RMS 0.001196036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961101 RMS 0.000905774 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.90D-05 DEPred=-9.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2885D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09510 R2 0.12586 0.27922 R3 -0.01207 -0.00974 0.58818 R4 -0.05982 -0.10172 -0.00839 0.07933 A1 -0.00031 0.00822 0.00338 0.00363 0.01514 A2 -0.01240 -0.02486 -0.00344 0.01512 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01281 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00518 0.01938 0.28834 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872707D-03 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.00050433 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 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 6.02823 -0.00196 -0.00000 0.00000 0.00000 6.02823 R2 1.75565 -0.00096 0.00001 -0.00000 0.00001 1.75566 R3 1.74980 0.00000 0.00000 0.00000 0.00000 1.74980 R4 4.29029 -0.00097 -0.00001 -0.00019 -0.00020 4.29009 A1 2.15142 0.00000 -0.00000 0.00053 0.00053 2.15195 A2 2.97288 -0.00020 0.00000 0.00092 0.00092 2.97380 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-2.064725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.19 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9291 -DE/DX = -0.001 ! ! R3 R(2,3) 0.926 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2703 -DE/DX = -0.001 ! ! A1 A(3,2,4) 123.2675 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.3335 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800350 RMS(Int)= 0.00821079 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00821079 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821079 Iteration 1 RMS(Cart)= 0.00264429 RMS(Int)= 0.00271273 Iteration 2 RMS(Cart)= 0.00087366 RMS(Int)= 0.00299784 Iteration 3 RMS(Cart)= 0.00028866 RMS(Int)= 0.00320009 Iteration 4 RMS(Cart)= 0.00009537 RMS(Int)= 0.00327610 Iteration 5 RMS(Cart)= 0.00003151 RMS(Int)= 0.00330213 Iteration 6 RMS(Cart)= 0.00001041 RMS(Int)= 0.00331082 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00331370 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331466 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.120165 0.000016 -0.350015 2 9 0 0.091553 -0.000018 2.852995 3 1 0 0.918194 -0.000000 3.270198 4 1 0 -0.167263 0.000003 0.587659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.210000 0.000000 3 H 3.766182 0.925955 0.000000 4 H 0.938856 2.280073 2.893826 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 826.1898732 4.9229332 4.8937732 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.1055001985 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003472 -0.000000 -0.003939 Rot= 1.000000 0.000000 -0.000424 -0.000000 Ang= 0.05 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) = -200.972053778 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000317364 -0.000000178 0.013415423 2 9 -0.000181139 0.000000032 -0.002979802 3 1 -0.000005774 -0.000000000 0.000010214 4 1 0.000504278 0.000000146 -0.010445836 ------------------------------------------------------------------- Cartesian Forces: Max 0.013415423 RMS 0.004986283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008025071 RMS 0.003780994 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09510 R2 0.12586 0.27922 R3 -0.01207 -0.00974 0.58818 R4 -0.05982 -0.10172 -0.00839 0.07933 A1 -0.00031 0.00822 0.00338 0.00363 0.01514 A2 -0.01240 -0.02486 -0.00344 0.01512 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01281 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00519 0.01936 0.28822 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96054994D-04 EMin= 3.76872695D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00742772 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.06602 -0.00543 0.00000 0.00000 0.00000 6.06602 R2 1.77418 -0.00803 0.00000 -0.01873 -0.01873 1.75545 R3 1.74980 -0.00000 0.00000 -0.00009 -0.00009 1.74971 R4 4.30871 0.00245 0.00000 0.01928 0.01928 4.32800 A1 2.15195 0.00002 0.00000 0.00558 0.00558 2.15754 A2 2.97765 0.00048 0.00000 -0.00320 -0.00320 2.97445 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005366 0.000450 NO RMS Force 0.003058 0.000300 NO Maximum Displacement 0.015679 0.001800 NO RMS Displacement 0.007428 0.001200 NO Predicted change in Energy=-9.810034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.120692 0.000016 -0.348321 2 9 0 0.093674 -0.000018 2.854513 3 1 0 0.918452 -0.000000 3.275284 4 1 0 -0.169115 0.000003 0.579362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.210000 0.000000 3 H 3.769660 0.925909 0.000000 4 H 0.928946 2.290277 2.907025 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 831.0019577 4.9214254 4.8924509 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.1485661550 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000446 0.000000 0.002459 Rot= 1.000000 0.000000 -0.000331 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) = -200.972152955 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000191823 -0.000000032 0.002903797 2 9 -0.000196594 0.000000030 -0.002910678 3 1 0.000001111 0.000000000 0.000001774 4 1 0.000003660 0.000000002 0.000005107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910678 RMS 0.001189523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950308 RMS 0.000900813 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.92D-05 DEPred=-9.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2917D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09518 R2 0.12599 0.27946 R3 -0.01204 -0.00968 0.58818 R4 -0.05991 -0.10189 -0.00842 0.07943 A1 -0.00029 0.00825 0.00338 0.00361 0.01514 A2 -0.01234 -0.02474 -0.00344 0.01507 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01279 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00518 0.01937 0.28860 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872703D-03 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.00049958 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 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 6.06602 -0.00195 -0.00000 0.00000 0.00000 6.06602 R2 1.75545 -0.00095 0.00001 -0.00000 0.00001 1.75546 R3 1.74971 0.00000 0.00000 0.00000 0.00000 1.74972 R4 4.32800 -0.00096 -0.00001 -0.00019 -0.00020 4.32780 A1 2.15754 0.00000 -0.00000 0.00053 0.00053 2.15806 A2 2.97445 -0.00020 0.00000 0.00090 0.00090 2.97535 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.992280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.21 -DE/DX = -0.002 ! ! R2 R(1,4) 0.9289 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9259 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2903 -DE/DX = -0.001 ! ! A1 A(3,2,4) 123.6177 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.4233 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800192 RMS(Int)= 0.00821124 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00821124 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821124 Iteration 1 RMS(Cart)= 0.00264406 RMS(Int)= 0.00271317 Iteration 2 RMS(Cart)= 0.00087368 RMS(Int)= 0.00299834 Iteration 3 RMS(Cart)= 0.00028870 RMS(Int)= 0.00320066 Iteration 4 RMS(Cart)= 0.00009540 RMS(Int)= 0.00327671 Iteration 5 RMS(Cart)= 0.00003152 RMS(Int)= 0.00330274 Iteration 6 RMS(Cart)= 0.00001042 RMS(Int)= 0.00331144 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00331433 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331528 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.123967 0.000016 -0.360813 2 9 0 0.095158 -0.000018 2.861745 3 1 0 0.919678 -0.000000 3.283024 4 1 0 -0.168550 0.000003 0.576881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.230000 0.000000 3 H 3.790349 0.925910 0.000000 4 H 0.938754 2.300032 2.916753 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 833.2401421 4.8613053 4.8331079 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9959942511 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003436 -0.000000 -0.003935 Rot= 1.000000 0.000000 -0.000417 -0.000000 Ang= 0.05 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) = -200.971943844 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000285944 -0.000000177 0.013408440 2 9 -0.000185238 0.000000032 -0.002958395 3 1 -0.000005931 -0.000000000 0.000010159 4 1 0.000477113 0.000000146 -0.010460204 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408440 RMS 0.004985797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008026185 RMS 0.003780524 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09518 R2 0.12599 0.27946 R3 -0.01204 -0.00968 0.58818 R4 -0.05991 -0.10189 -0.00842 0.07943 A1 -0.00029 0.00825 0.00338 0.00361 0.01514 A2 -0.01234 -0.02474 -0.00344 0.01507 -0.00597 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01279 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00519 0.01936 0.28848 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96315128D-04 EMin= 3.76872690D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00744132 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.10381 -0.00542 0.00000 0.00000 0.00000 6.10382 R2 1.77399 -0.00803 0.00000 -0.01873 -0.01873 1.75526 R3 1.74972 -0.00000 0.00000 -0.00008 -0.00008 1.74963 R4 4.34643 0.00246 0.00000 0.01928 0.01928 4.36571 A1 2.15806 0.00002 0.00000 0.00564 0.00564 2.16370 A2 2.97918 0.00048 0.00000 -0.00320 -0.00320 2.97597 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005371 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.015687 0.001800 NO RMS Displacement 0.007441 0.001200 NO Predicted change in Energy=-9.823056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.124483 0.000016 -0.359127 2 9 0 0.097301 -0.000018 2.863250 3 1 0 0.919919 -0.000000 3.288135 4 1 0 -0.170418 0.000003 0.568580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.230000 0.000000 3 H 3.793849 0.925866 0.000000 4 H 0.928843 2.310235 2.929985 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 838.2222194 4.8598145 4.8318009 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 27.0392485120 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000415 0.000000 0.002443 Rot= 1.000000 0.000000 -0.000330 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) = -200.972043156 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000195944 -0.000000032 0.002883500 2 9 -0.000200547 0.000000030 -0.002890032 3 1 0.000001058 0.000000000 0.000001795 4 1 0.000003545 0.000000002 0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890032 RMS 0.001181296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936707 RMS 0.000894555 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.93D-05 DEPred=-9.82D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.2952D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09525 R2 0.12613 0.27969 R3 -0.01201 -0.00962 0.58818 R4 -0.06000 -0.10205 -0.00845 0.07953 A1 -0.00028 0.00828 0.00338 0.00360 0.01514 A2 -0.01228 -0.02463 -0.00345 0.01502 -0.00598 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01276 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00519 0.01937 0.28885 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872699D-03 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.00049385 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 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 6.10382 -0.00194 -0.00000 0.00000 0.00000 6.10382 R2 1.75526 -0.00095 0.00001 -0.00000 0.00001 1.75527 R3 1.74963 0.00000 0.00000 0.00000 0.00000 1.74963 R4 4.36571 -0.00096 -0.00001 -0.00018 -0.00019 4.36552 A1 2.16370 0.00000 -0.00000 0.00053 0.00053 2.16423 A2 2.97597 -0.00019 0.00000 0.00089 0.00089 2.97686 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-1.913049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.23 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9288 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9259 -DE/DX = 0.0 ! ! R4 R(2,4) 2.3102 -DE/DX = -0.001 ! ! A1 A(3,2,4) 123.9711 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.5107 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00800040 RMS(Int)= 0.00821167 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00821167 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821167 Iteration 1 RMS(Cart)= 0.00264383 RMS(Int)= 0.00271360 Iteration 2 RMS(Cart)= 0.00087369 RMS(Int)= 0.00299883 Iteration 3 RMS(Cart)= 0.00028873 RMS(Int)= 0.00320121 Iteration 4 RMS(Cart)= 0.00009542 RMS(Int)= 0.00327729 Iteration 5 RMS(Cart)= 0.00003153 RMS(Int)= 0.00330334 Iteration 6 RMS(Cart)= 0.00001042 RMS(Int)= 0.00331205 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00331494 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331589 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.127758 0.000016 -0.371612 2 9 0 0.098790 -0.000018 2.870482 3 1 0 0.921149 -0.000000 3.295871 4 1 0 -0.169862 0.000003 0.566096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.250000 0.000000 3 H 3.814530 0.925867 0.000000 4 H 0.938652 2.319994 2.939724 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 840.4823327 4.8008228 4.7735563 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.8879180248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003399 -0.000000 -0.003930 Rot= 1.000000 0.000000 -0.000411 -0.000000 Ang= 0.05 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) = -200.971834758 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000255237 -0.000000177 0.013397210 2 9 -0.000188965 0.000000031 -0.002933193 3 1 -0.000006069 -0.000000000 0.000010098 4 1 0.000450270 0.000000146 -0.010474114 ------------------------------------------------------------------- Cartesian Forces: Max 0.013397210 RMS 0.004984139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008025824 RMS 0.003779177 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09525 R2 0.12613 0.27969 R3 -0.01201 -0.00962 0.58818 R4 -0.06000 -0.10205 -0.00845 0.07953 A1 -0.00028 0.00828 0.00338 0.00360 0.01514 A2 -0.01228 -0.02463 -0.00345 0.01502 -0.00598 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01276 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00520 0.01935 0.28873 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96568171D-04 EMin= 3.76872686D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00745585 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.14161 -0.00540 0.00000 0.00000 0.00000 6.14161 R2 1.77380 -0.00803 0.00000 -0.01873 -0.01873 1.75507 R3 1.74963 -0.00000 0.00000 -0.00008 -0.00008 1.74955 R4 4.38415 0.00247 0.00000 0.01928 0.01928 4.40343 A1 2.16423 0.00002 0.00000 0.00570 0.00570 2.16993 A2 2.98066 0.00048 0.00000 -0.00321 -0.00320 2.97746 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.015696 0.001800 NO RMS Displacement 0.007456 0.001200 NO Predicted change in Energy=-9.835724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.128264 0.000016 -0.369933 2 9 0 0.100958 -0.000018 2.871973 3 1 0 0.921371 -0.000000 3.301008 4 1 0 -0.171746 0.000003 0.557790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.250000 0.000000 3 H 3.818055 0.925823 0.000000 4 H 0.928741 2.330196 2.952990 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 845.6450675 4.7993482 4.7722639 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9313554742 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000385 0.000000 0.002427 Rot= 1.000000 0.000000 -0.000330 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) = -200.971934200 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000199678 -0.000000032 0.002859349 2 9 -0.000204119 0.000000029 -0.002865617 3 1 0.000001008 0.000000000 0.000001813 4 1 0.000003434 0.000000002 0.000004455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865617 RMS 0.001171509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920556 RMS 0.000887117 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.94D-05 DEPred=-9.84D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.2990D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09532 R2 0.12626 0.27992 R3 -0.01198 -0.00955 0.58818 R4 -0.06008 -0.10220 -0.00848 0.07963 A1 -0.00026 0.00831 0.00338 0.00358 0.01514 A2 -0.01223 -0.02451 -0.00345 0.01497 -0.00598 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01274 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00519 0.01937 0.28910 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872695D-03 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.00048813 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 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 6.14161 -0.00192 -0.00000 0.00000 0.00000 6.14161 R2 1.75507 -0.00094 0.00001 -0.00000 0.00001 1.75507 R3 1.74955 0.00000 0.00000 0.00000 0.00000 1.74956 R4 4.40343 -0.00095 -0.00001 -0.00018 -0.00019 4.40325 A1 2.16993 0.00000 -0.00000 0.00053 0.00052 2.17046 A2 2.97746 -0.00019 0.00000 0.00087 0.00088 2.97833 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.840251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.25 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9287 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9258 -DE/DX = 0.0 ! ! R4 R(2,4) 2.3302 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 124.328 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.5957 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799893 RMS(Int)= 0.00821209 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00821209 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821209 Iteration 1 RMS(Cart)= 0.00264360 RMS(Int)= 0.00271402 Iteration 2 RMS(Cart)= 0.00087371 RMS(Int)= 0.00299930 Iteration 3 RMS(Cart)= 0.00028877 RMS(Int)= 0.00320174 Iteration 4 RMS(Cart)= 0.00009544 RMS(Int)= 0.00327786 Iteration 5 RMS(Cart)= 0.00003154 RMS(Int)= 0.00330392 Iteration 6 RMS(Cart)= 0.00001043 RMS(Int)= 0.00331264 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331552 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331648 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.131539 0.000016 -0.382411 2 9 0 0.102452 -0.000018 2.879206 3 1 0 0.922606 -0.000000 3.308740 4 1 0 -0.171200 0.000003 0.555303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.270000 0.000000 3 H 3.838726 0.925825 0.000000 4 H 0.938553 2.339959 2.962739 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 847.9278723 4.7414569 4.7150910 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.7812425031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003363 -0.000000 -0.003926 Rot= 1.000000 0.000000 -0.000405 -0.000000 Ang= 0.05 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) = -200.971726653 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000225216 -0.000000176 0.013382112 2 9 -0.000192342 0.000000031 -0.002904602 3 1 -0.000006188 -0.000000000 0.000010029 4 1 0.000423746 0.000000146 -0.010487539 ------------------------------------------------------------------- Cartesian Forces: Max 0.013382112 RMS 0.004981411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008024100 RMS 0.003777031 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09532 R2 0.12626 0.27992 R3 -0.01198 -0.00955 0.58818 R4 -0.06008 -0.10220 -0.00848 0.07963 A1 -0.00026 0.00831 0.00338 0.00358 0.01514 A2 -0.01223 -0.02451 -0.00345 0.01497 -0.00598 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01274 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00520 0.01935 0.28898 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96811049D-04 EMin= 3.76872682D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00747115 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17940 -0.00539 0.00000 0.00000 0.00000 6.17940 R2 1.77361 -0.00802 0.00000 -0.01873 -0.01873 1.75488 R3 1.74956 -0.00000 0.00000 -0.00008 -0.00008 1.74948 R4 4.42188 0.00249 0.00000 0.01928 0.01928 4.44116 A1 2.17046 0.00002 0.00000 0.00577 0.00577 2.17623 A2 2.98211 0.00048 0.00000 -0.00320 -0.00320 2.97890 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.003068 0.000300 NO Maximum Displacement 0.015706 0.001800 NO RMS Displacement 0.007471 0.001200 NO Predicted change in Energy=-9.847883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.132037 0.000016 -0.380741 2 9 0 0.104645 -0.000018 2.880682 3 1 0 0.922809 -0.000000 3.313904 4 1 0 -0.173098 0.000003 0.546992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.270000 0.000000 3 H 3.842278 0.925782 0.000000 4 H 0.928641 2.350160 2.976040 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 853.2833511 4.7399980 4.7138127 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.8248577820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000357 0.000000 0.002410 Rot= 1.000000 0.000000 -0.000329 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) = -200.971826220 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000203034 -0.000000031 0.002831834 2 9 -0.000207327 0.000000029 -0.002837877 3 1 0.000000955 0.000000000 0.000001827 4 1 0.000003338 0.000000002 0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837877 RMS 0.001160355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902165 RMS 0.000878644 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.96D-05 DEPred=-9.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3026D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09539 R2 0.12638 0.28015 R3 -0.01195 -0.00950 0.58818 R4 -0.06016 -0.10236 -0.00851 0.07972 A1 -0.00024 0.00835 0.00338 0.00356 0.01514 A2 -0.01218 -0.02440 -0.00346 0.01492 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01272 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00520 0.01936 0.28934 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872691D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00048302 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 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 6.17940 -0.00190 -0.00000 0.00000 0.00000 6.17940 R2 1.75488 -0.00093 0.00001 -0.00000 0.00001 1.75488 R3 1.74948 0.00000 0.00000 0.00000 0.00000 1.74948 R4 4.44116 -0.00094 -0.00001 -0.00017 -0.00018 4.44098 A1 2.17623 0.00000 -0.00000 0.00053 0.00052 2.17675 A2 2.97890 -0.00019 0.00000 0.00086 0.00086 2.97977 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.780601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.27 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9286 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9258 -DE/DX = 0.0 ! ! R4 R(2,4) 2.3502 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 124.6886 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.6787 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799750 RMS(Int)= 0.00821250 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00821250 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821250 Iteration 1 RMS(Cart)= 0.00264339 RMS(Int)= 0.00271442 Iteration 2 RMS(Cart)= 0.00087373 RMS(Int)= 0.00299976 Iteration 3 RMS(Cart)= 0.00028880 RMS(Int)= 0.00320227 Iteration 4 RMS(Cart)= 0.00009546 RMS(Int)= 0.00327841 Iteration 5 RMS(Cart)= 0.00003155 RMS(Int)= 0.00330449 Iteration 6 RMS(Cart)= 0.00001043 RMS(Int)= 0.00331321 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331610 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331706 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.135314 0.000016 -0.393212 2 9 0 0.106145 -0.000018 2.887915 3 1 0 0.924048 -0.000001 3.321632 4 1 0 -0.172560 0.000003 0.544503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.290000 0.000000 3 H 3.862942 0.925784 0.000000 4 H 0.938454 2.359927 2.985799 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 855.5907563 4.6831799 4.6576855 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.6759391185 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003328 -0.000000 -0.003921 Rot= 1.000000 0.000000 -0.000398 -0.000000 Ang= 0.05 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) = -200.971619648 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000195816 -0.000000175 0.013363588 2 9 -0.000195384 0.000000030 -0.002873052 3 1 -0.000006293 -0.000000000 0.000009954 4 1 0.000397494 0.000000145 -0.010500489 ------------------------------------------------------------------- Cartesian Forces: Max 0.013363588 RMS 0.004977741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008021153 RMS 0.003774179 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09539 R2 0.12638 0.28015 R3 -0.01195 -0.00950 0.58818 R4 -0.06016 -0.10236 -0.00851 0.07972 A1 -0.00024 0.00835 0.00338 0.00356 0.01514 A2 -0.01218 -0.02440 -0.00346 0.01492 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01272 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00521 0.01935 0.28923 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97043174D-04 EMin= 3.76872678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00748701 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.21720 -0.00537 0.00000 0.00000 0.00000 6.21720 R2 1.77342 -0.00802 0.00000 -0.01873 -0.01873 1.75469 R3 1.74948 -0.00000 0.00000 -0.00008 -0.00008 1.74940 R4 4.45962 0.00250 0.00000 0.01927 0.01927 4.47889 A1 2.17675 0.00002 0.00000 0.00583 0.00583 2.18258 A2 2.98352 0.00048 0.00000 -0.00320 -0.00320 2.98032 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.015716 0.001800 NO RMS Displacement 0.007487 0.001200 NO Predicted change in Energy=-9.859506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.135804 0.000016 -0.391551 2 9 0 0.108364 -0.000018 2.889376 3 1 0 0.924230 -0.000001 3.326826 4 1 0 -0.174470 0.000003 0.536186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.290000 0.000000 3 H 3.866522 0.925743 0.000000 4 H 0.928542 2.370126 2.999135 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 861.1510205 4.6817360 4.6564209 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.7197270327 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000331 0.000000 0.002392 Rot= 1.000000 0.000000 -0.000329 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) = -200.971719334 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000206037 -0.000000031 0.002801436 2 9 -0.000210177 0.000000029 -0.002807227 3 1 0.000000893 0.000000000 0.000001844 4 1 0.000003248 0.000000002 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807227 RMS 0.001148014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881834 RMS 0.000869274 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.97D-05 DEPred=-9.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3062D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09546 R2 0.12650 0.28038 R3 -0.01192 -0.00944 0.58818 R4 -0.06024 -0.10251 -0.00854 0.07982 A1 -0.00022 0.00839 0.00338 0.00354 0.01514 A2 -0.01212 -0.02430 -0.00346 0.01487 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01269 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00520 0.01936 0.28959 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872687D-03 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00047835 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 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 6.21720 -0.00188 -0.00000 0.00000 0.00000 6.21720 R2 1.75469 -0.00092 0.00001 -0.00000 0.00001 1.75470 R3 1.74940 0.00000 0.00000 0.00000 0.00000 1.74940 R4 4.47889 -0.00093 -0.00001 -0.00017 -0.00018 4.47871 A1 2.18258 0.00000 -0.00000 0.00052 0.00052 2.18311 A2 2.98032 -0.00018 0.00000 0.00085 0.00085 2.98117 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.729065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.29 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9285 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9257 -DE/DX = 0.0 ! ! R4 R(2,4) 2.3701 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 125.0528 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.7598 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799611 RMS(Int)= 0.00821290 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00821290 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821290 Iteration 1 RMS(Cart)= 0.00264318 RMS(Int)= 0.00271482 Iteration 2 RMS(Cart)= 0.00087374 RMS(Int)= 0.00300021 Iteration 3 RMS(Cart)= 0.00028883 RMS(Int)= 0.00320278 Iteration 4 RMS(Cart)= 0.00009548 RMS(Int)= 0.00327895 Iteration 5 RMS(Cart)= 0.00003156 RMS(Int)= 0.00330505 Iteration 6 RMS(Cart)= 0.00001043 RMS(Int)= 0.00331377 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331666 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331762 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.139082 0.000016 -0.404016 2 9 0 0.109869 -0.000018 2.896609 3 1 0 0.925473 -0.000001 3.334550 4 1 0 -0.173940 0.000003 0.533694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.310000 0.000000 3 H 3.887178 0.925744 0.000000 4 H 0.938358 2.379897 3.008904 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 863.4850542 4.6259649 4.6013142 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.5719802006 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003294 -0.000000 -0.003917 Rot= 1.000000 0.000000 -0.000393 -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) = -200.971513845 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 -0.000166975 -0.000000175 0.013342040 2 9 -0.000198093 0.000000030 -0.002838923 3 1 -0.000006393 -0.000000000 0.000009881 4 1 0.000371461 0.000000145 -0.010512998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013342040 RMS 0.004973244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008017121 RMS 0.003770708 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09546 R2 0.12650 0.28038 R3 -0.01192 -0.00944 0.58818 R4 -0.06024 -0.10251 -0.00854 0.07982 A1 -0.00022 0.00839 0.00338 0.00354 0.01514 A2 -0.01212 -0.02430 -0.00346 0.01487 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01269 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00521 0.01934 0.28947 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97266579D-04 EMin= 3.76872674D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00750370 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.25499 -0.00536 0.00000 0.00000 0.00000 6.25499 R2 1.77324 -0.00802 0.00000 -0.01873 -0.01873 1.75451 R3 1.74940 -0.00000 0.00000 -0.00008 -0.00008 1.74933 R4 4.49735 0.00252 0.00000 0.01927 0.01927 4.51662 A1 2.18311 0.00002 0.00000 0.00591 0.00591 2.18901 A2 2.98490 0.00048 0.00000 -0.00319 -0.00319 2.98171 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005389 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.015726 0.001800 NO RMS Displacement 0.007504 0.001200 NO Predicted change in Energy=-9.870693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.139566 0.000016 -0.402363 2 9 0 0.112115 -0.000018 2.898054 3 1 0 0.925633 -0.000001 3.339774 4 1 0 -0.175863 0.000003 0.525372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.310000 0.000000 3 H 3.890789 0.925704 0.000000 4 H 0.928445 2.390094 3.022276 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 869.2627623 4.6245354 4.6000628 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.6159358140 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000307 0.000000 0.002373 Rot= 1.000000 0.000000 -0.000330 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) = -200.971613647 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000208709 -0.000000030 0.002768487 2 9 -0.000212675 0.000000028 -0.002774022 3 1 0.000000818 0.000000000 0.000001876 4 1 0.000003147 0.000000002 0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774022 RMS 0.001134627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859787 RMS 0.000859111 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.98D-05 DEPred=-9.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3098D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09552 R2 0.12662 0.28060 R3 -0.01189 -0.00938 0.58818 R4 -0.06032 -0.10265 -0.00856 0.07991 A1 -0.00020 0.00843 0.00338 0.00352 0.01514 A2 -0.01207 -0.02419 -0.00347 0.01483 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01267 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00520 0.01936 0.28982 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872683D-03 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00047414 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 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 6.25499 -0.00186 -0.00000 0.00000 0.00000 6.25499 R2 1.75451 -0.00091 0.00001 -0.00000 0.00001 1.75451 R3 1.74933 0.00000 0.00000 0.00000 0.00000 1.74933 R4 4.51662 -0.00092 -0.00001 -0.00017 -0.00017 4.51645 A1 2.18901 0.00000 -0.00000 0.00052 0.00052 2.18953 A2 2.98171 -0.00018 0.00000 0.00084 0.00084 2.98255 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.682687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.31 -DE/DX = -0.0019 ! ! R2 R(1,4) 0.9284 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9257 -DE/DX = 0.0 ! ! R4 R(2,4) 2.3901 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 125.4211 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.8392 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799475 RMS(Int)= 0.00821330 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00821330 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821330 Iteration 1 RMS(Cart)= 0.00264298 RMS(Int)= 0.00271520 Iteration 2 RMS(Cart)= 0.00087376 RMS(Int)= 0.00300065 Iteration 3 RMS(Cart)= 0.00028887 RMS(Int)= 0.00320327 Iteration 4 RMS(Cart)= 0.00009550 RMS(Int)= 0.00327948 Iteration 5 RMS(Cart)= 0.00003157 RMS(Int)= 0.00330559 Iteration 6 RMS(Cart)= 0.00001044 RMS(Int)= 0.00331431 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331721 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331817 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.142847 0.000016 -0.414822 2 9 0 0.113627 -0.000018 2.905286 3 1 0 0.926880 -0.000001 3.347495 4 1 0 -0.175341 0.000003 0.522877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.330000 0.000000 3 H 3.911438 0.925705 0.000000 4 H 0.938262 2.399870 3.032055 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 871.6261540 4.5697856 4.5459520 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.4693386451 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003261 -0.000000 -0.003913 Rot= 1.000000 0.000000 -0.000387 -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) = -200.971409335 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000138655 -0.000000174 0.013317792 2 9 -0.000200469 0.000000029 -0.002802527 3 1 -0.000006497 -0.000000000 0.000009820 4 1 0.000345621 0.000000145 -0.010525085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013317792 RMS 0.004968016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008012113 RMS 0.003766689 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09552 R2 0.12662 0.28060 R3 -0.01189 -0.00938 0.58818 R4 -0.06032 -0.10265 -0.00856 0.07991 A1 -0.00020 0.00843 0.00338 0.00352 0.01514 A2 -0.01207 -0.02419 -0.00347 0.01483 -0.00599 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01267 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00522 0.01934 0.28971 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97482836D-04 EMin= 3.76872669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00752198 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 6.29279 -0.00534 0.00000 0.00000 0.00000 6.29279 R2 1.77306 -0.00801 0.00000 -0.01873 -0.01873 1.75433 R3 1.74933 -0.00000 0.00000 -0.00007 -0.00007 1.74926 R4 4.53510 0.00253 0.00000 0.01926 0.01927 4.55436 A1 2.18953 0.00002 0.00000 0.00598 0.00598 2.19552 A2 2.98625 0.00048 0.00000 -0.00319 -0.00319 2.98306 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.015738 0.001800 NO RMS Displacement 0.007522 0.001200 NO Predicted change in Energy=-9.881523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.143326 0.000016 -0.413179 2 9 0 0.115902 -0.000018 2.906715 3 1 0 0.927018 -0.000001 3.352752 4 1 0 -0.177276 0.000003 0.514549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.330000 0.000000 3 H 3.915083 0.925666 0.000000 4 H 0.928350 2.410064 3.045466 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 877.6371770 4.5683697 4.5447131 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.5134568665 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000283 0.000000 0.002353 Rot= 1.000000 0.000000 -0.000330 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) = -200.971509249 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000211070 -0.000000030 0.002733247 2 9 -0.000214832 0.000000027 -0.002738541 3 1 0.000000733 0.000000000 0.000001928 4 1 0.000003029 0.000000002 0.000003366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738541 RMS 0.001120304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836205 RMS 0.000848237 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.99D-05 DEPred=-9.88D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3138D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09558 R2 0.12674 0.28081 R3 -0.01187 -0.00933 0.58818 R4 -0.06040 -0.10280 -0.00859 0.08000 A1 -0.00018 0.00847 0.00338 0.00350 0.01514 A2 -0.01203 -0.02409 -0.00348 0.01478 -0.00600 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01265 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00521 0.01935 0.29006 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872679D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00047023 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 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 6.29279 -0.00184 -0.00000 0.00000 0.00000 6.29279 R2 1.75433 -0.00090 0.00001 -0.00000 0.00000 1.75433 R3 1.74926 0.00000 0.00000 0.00000 0.00000 1.74926 R4 4.55436 -0.00091 -0.00001 -0.00016 -0.00017 4.55419 A1 2.19552 0.00000 -0.00000 0.00053 0.00052 2.19604 A2 2.98306 -0.00018 0.00000 0.00082 0.00083 2.98389 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.639457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.33 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9283 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9257 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4101 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 125.7938 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.917 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799343 RMS(Int)= 0.00821368 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00821368 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821368 Iteration 1 RMS(Cart)= 0.00264278 RMS(Int)= 0.00271558 Iteration 2 RMS(Cart)= 0.00087377 RMS(Int)= 0.00300108 Iteration 3 RMS(Cart)= 0.00028890 RMS(Int)= 0.00320376 Iteration 4 RMS(Cart)= 0.00009552 RMS(Int)= 0.00328000 Iteration 5 RMS(Cart)= 0.00003158 RMS(Int)= 0.00330612 Iteration 6 RMS(Cart)= 0.00001044 RMS(Int)= 0.00331485 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331775 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331871 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.146608 0.000016 -0.425633 2 9 0 0.117420 -0.000018 2.913946 3 1 0 0.928269 -0.000001 3.360472 4 1 0 -0.176763 0.000003 0.512051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.350000 0.000000 3 H 3.935727 0.925667 0.000000 4 H 0.938169 2.419844 3.055257 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 880.0327260 4.5146164 4.4915744 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.3679876954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003228 -0.000000 -0.003910 Rot= 1.000000 0.000000 -0.000381 -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) = -200.971306202 A.U. after 7 cycles NFock= 7 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 -0.000110840 -0.000000173 0.013291100 2 9 -0.000202523 0.000000029 -0.002764079 3 1 -0.000006601 -0.000000000 0.000009774 4 1 0.000319963 0.000000145 -0.010536795 ------------------------------------------------------------------- Cartesian Forces: Max 0.013291100 RMS 0.004962134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008006228 RMS 0.003762181 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09558 R2 0.12674 0.28081 R3 -0.01187 -0.00933 0.58818 R4 -0.06040 -0.10280 -0.00859 0.08000 A1 -0.00018 0.00847 0.00338 0.00350 0.01514 A2 -0.01203 -0.02409 -0.00348 0.01478 -0.00600 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01265 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00522 0.01934 0.28994 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97693969D-04 EMin= 3.76872665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754235 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 6.33058 -0.00531 0.00000 0.00000 0.00000 6.33058 R2 1.77288 -0.00801 0.00000 -0.01873 -0.01873 1.75415 R3 1.74926 -0.00000 0.00000 -0.00007 -0.00007 1.74919 R4 4.57284 0.00255 0.00000 0.01926 0.01926 4.59210 A1 2.19604 0.00002 0.00000 0.00607 0.00607 2.20211 A2 2.98757 0.00048 0.00000 -0.00318 -0.00318 2.98439 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005397 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.015752 0.001800 NO RMS Displacement 0.007542 0.001200 NO Predicted change in Energy=-9.892098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.147083 0.000016 -0.424001 2 9 0 0.119728 -0.000018 2.915357 3 1 0 0.928383 -0.000001 3.365765 4 1 0 -0.178709 0.000003 0.503716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.350000 0.000000 3 H 3.939410 0.925630 0.000000 4 H 0.928256 2.430036 3.068709 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 886.2953050 4.5132132 4.4903474 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.4122634856 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000260 0.000000 0.002331 Rot= 1.000000 0.000000 -0.000331 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) = -200.971406226 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000213124 -0.000000030 0.002695895 2 9 -0.000216662 0.000000027 -0.002700951 3 1 0.000000642 0.000000000 0.000001994 4 1 0.000002897 0.000000002 0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700951 RMS 0.001105116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001811205 RMS 0.000836707 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.89D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3185D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09564 R2 0.12685 0.28103 R3 -0.01184 -0.00927 0.58818 R4 -0.06047 -0.10294 -0.00862 0.08008 A1 -0.00016 0.00852 0.00338 0.00348 0.01514 A2 -0.01198 -0.02400 -0.00348 0.01474 -0.00600 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01263 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00521 0.01935 0.29029 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872675D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00046592 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 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 6.33058 -0.00181 -0.00000 0.00000 0.00000 6.33058 R2 1.75415 -0.00089 0.00001 -0.00000 0.00000 1.75415 R3 1.74919 0.00000 0.00000 0.00000 0.00000 1.74919 R4 4.59210 -0.00090 -0.00001 -0.00016 -0.00016 4.59194 A1 2.20211 0.00000 -0.00000 0.00053 0.00053 2.20263 A2 2.98439 -0.00017 0.00000 0.00081 0.00081 2.98520 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.593470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.35 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9283 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9256 -DE/DX = 0.0 ! ! R4 R(2,4) 2.43 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 126.1715 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 170.9931 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799214 RMS(Int)= 0.00821405 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00821405 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821405 Iteration 1 RMS(Cart)= 0.00264259 RMS(Int)= 0.00271595 Iteration 2 RMS(Cart)= 0.00087379 RMS(Int)= 0.00300150 Iteration 3 RMS(Cart)= 0.00028893 RMS(Int)= 0.00320424 Iteration 4 RMS(Cart)= 0.00009554 RMS(Int)= 0.00328050 Iteration 5 RMS(Cart)= 0.00003159 RMS(Int)= 0.00330663 Iteration 6 RMS(Cart)= 0.00001045 RMS(Int)= 0.00331537 Iteration 7 RMS(Cart)= 0.00000345 RMS(Int)= 0.00331827 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331923 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00331955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.150366 0.000016 -0.436448 2 9 0 0.121252 -0.000018 2.922588 3 1 0 0.929637 -0.000001 3.373482 4 1 0 -0.178205 0.000003 0.501215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.370000 0.000000 3 H 3.960048 0.925631 0.000000 4 H 0.938076 2.439820 3.078512 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 888.7241201 4.4604325 4.4381577 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.2679014801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.62D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003195 -0.000000 -0.003907 Rot= 1.000000 0.000000 -0.000376 -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) = -200.971204523 A.U. after 7 cycles NFock= 7 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 -0.000083538 -0.000000173 0.013262130 2 9 -0.000204261 0.000000028 -0.002723685 3 1 -0.000006703 -0.000000000 0.000009732 4 1 0.000294502 0.000000145 -0.010548177 ------------------------------------------------------------------- Cartesian Forces: Max 0.013262130 RMS 0.004955655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007999536 RMS 0.003757225 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09564 R2 0.12685 0.28103 R3 -0.01184 -0.00927 0.58818 R4 -0.06047 -0.10294 -0.00862 0.08008 A1 -0.00016 0.00852 0.00338 0.00348 0.01514 A2 -0.01198 -0.02400 -0.00348 0.01474 -0.00600 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01263 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00522 0.01933 0.29017 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97901836D-04 EMin= 3.76872661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00756474 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 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 6.36838 -0.00529 0.00000 0.00000 0.00000 6.36838 R2 1.77271 -0.00800 0.00000 -0.01873 -0.01873 1.75397 R3 1.74919 -0.00000 0.00000 -0.00007 -0.00007 1.74912 R4 4.61059 0.00257 0.00000 0.01926 0.01926 4.62985 A1 2.20263 0.00002 0.00000 0.00616 0.00616 2.20879 A2 2.98886 0.00048 0.00000 -0.00318 -0.00318 2.98569 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005401 0.000450 NO RMS Force 0.003082 0.000300 NO Maximum Displacement 0.015767 0.001800 NO RMS Displacement 0.007564 0.001200 NO Predicted change in Energy=-9.902511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.150837 0.000016 -0.434828 2 9 0 0.123594 -0.000018 2.923979 3 1 0 0.929726 -0.000001 3.378814 4 1 0 -0.180164 0.000003 0.492872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.370000 0.000000 3 H 3.963772 0.925594 0.000000 4 H 0.928163 2.450011 3.092010 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 895.2568744 4.4590412 4.4369419 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.3123303335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000238 0.000000 0.002308 Rot= 1.000000 0.000000 -0.000333 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) = -200.971304655 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000214864 -0.000000029 0.002656518 2 9 -0.000218177 0.000000026 -0.002661346 3 1 0.000000551 0.000000000 0.000002060 4 1 0.000002763 0.000000003 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661346 RMS 0.001089099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784851 RMS 0.000824551 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3239D-02 Trust test= 1.01D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09570 R2 0.12697 0.28125 R3 -0.01181 -0.00922 0.58818 R4 -0.06054 -0.10307 -0.00864 0.08016 A1 -0.00013 0.00858 0.00338 0.00345 0.01514 A2 -0.01193 -0.02390 -0.00349 0.01469 -0.00601 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01261 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00522 0.01935 0.29051 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872671D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00046054 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 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 6.36838 -0.00178 -0.00000 0.00000 0.00000 6.36838 R2 1.75397 -0.00087 0.00000 -0.00000 0.00000 1.75398 R3 1.74912 0.00000 0.00000 0.00000 0.00000 1.74912 R4 4.62985 -0.00088 -0.00000 -0.00016 -0.00016 4.62969 A1 2.20879 0.00000 -0.00000 0.00053 0.00053 2.20932 A2 2.98569 -0.00017 0.00000 0.00079 0.00079 2.98648 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.540110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.37 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9282 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9256 -DE/DX = 0.0 ! ! R4 R(2,4) 2.45 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 126.5545 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.0674 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00799090 RMS(Int)= 0.00821441 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00821441 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821441 Iteration 1 RMS(Cart)= 0.00264241 RMS(Int)= 0.00271631 Iteration 2 RMS(Cart)= 0.00087380 RMS(Int)= 0.00300191 Iteration 3 RMS(Cart)= 0.00028896 RMS(Int)= 0.00320470 Iteration 4 RMS(Cart)= 0.00009556 RMS(Int)= 0.00328099 Iteration 5 RMS(Cart)= 0.00003160 RMS(Int)= 0.00330714 Iteration 6 RMS(Cart)= 0.00001045 RMS(Int)= 0.00331588 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00331878 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00331974 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.154120 0.000016 -0.447270 2 9 0 0.125125 -0.000018 2.931209 3 1 0 0.930985 -0.000001 3.386529 4 1 0 -0.179670 0.000003 0.490368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.390000 0.000000 3 H 3.984403 0.925595 0.000000 4 H 0.937985 2.459798 3.101823 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 897.7180687 4.4072100 4.3856792 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.1690554751 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003162 -0.000000 -0.003903 Rot= 1.000000 0.000000 -0.000370 -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) = -200.971104373 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 -0.000056779 -0.000000172 0.013230987 2 9 -0.000205696 0.000000027 -0.002681421 3 1 -0.000006794 -0.000000000 0.000009683 4 1 0.000269269 0.000000145 -0.010559248 ------------------------------------------------------------------- Cartesian Forces: Max 0.013230987 RMS 0.004948610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007992080 RMS 0.003751847 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09570 R2 0.12697 0.28125 R3 -0.01181 -0.00922 0.58818 R4 -0.06054 -0.10307 -0.00864 0.08016 A1 -0.00013 0.00858 0.00338 0.00345 0.01514 A2 -0.01193 -0.02390 -0.00349 0.01469 -0.00601 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01261 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00523 0.01933 0.29040 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98106387D-04 EMin= 3.76872656D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00758861 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 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 6.40617 -0.00527 0.00000 0.00000 0.00000 6.40617 R2 1.77254 -0.00799 0.00000 -0.01874 -0.01873 1.75380 R3 1.74912 -0.00000 0.00000 -0.00007 -0.00007 1.74905 R4 4.64834 0.00259 0.00000 0.01926 0.01926 4.66760 A1 2.20932 0.00002 0.00000 0.00625 0.00625 2.21558 A2 2.99012 0.00048 0.00000 -0.00317 -0.00317 2.98695 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005405 0.000450 NO RMS Force 0.003084 0.000300 NO Maximum Displacement 0.015784 0.001800 NO RMS Displacement 0.007588 0.001200 NO Predicted change in Energy=-9.912759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.154589 0.000016 -0.445662 2 9 0 0.127503 -0.000018 2.932581 3 1 0 0.931048 -0.000001 3.391902 4 1 0 -0.181642 0.000003 0.482016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.390000 0.000000 3 H 3.988171 0.925560 0.000000 4 H 0.928072 2.469988 3.115368 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 904.5387959 4.4058300 4.3844741 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.2136334594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000215 0.000000 0.002284 Rot= 1.000000 0.000000 -0.000335 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) = -200.971204610 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000216280 -0.000000029 0.002615200 2 9 -0.000219388 0.000000026 -0.002619829 3 1 0.000000468 0.000000000 0.000002110 4 1 0.000002641 0.000000003 0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619829 RMS 0.001072291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757211 RMS 0.000811800 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.91D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3299D-02 Trust test= 1.01D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09576 R2 0.12708 0.28147 R3 -0.01179 -0.00917 0.58818 R4 -0.06061 -0.10320 -0.00867 0.08024 A1 -0.00010 0.00863 0.00338 0.00343 0.01514 A2 -0.01189 -0.02381 -0.00349 0.01465 -0.00601 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01259 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00522 0.01934 0.29074 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872667D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00045396 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 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 6.40617 -0.00176 -0.00000 0.00000 0.00000 6.40617 R2 1.75380 -0.00086 0.00000 -0.00000 0.00000 1.75380 R3 1.74905 0.00000 0.00000 0.00000 0.00000 1.74906 R4 4.66760 -0.00087 -0.00000 -0.00015 -0.00016 4.66745 A1 2.21558 0.00000 -0.00000 0.00053 0.00053 2.21610 A2 2.98695 -0.00017 0.00000 0.00078 0.00078 2.98773 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.479952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.39 -DE/DX = -0.0018 ! ! R2 R(1,4) 0.9281 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9256 -DE/DX = 0.0 ! ! R4 R(2,4) 2.47 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 126.9431 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.1396 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798969 RMS(Int)= 0.00821477 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00821477 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821477 Iteration 1 RMS(Cart)= 0.00264223 RMS(Int)= 0.00271665 Iteration 2 RMS(Cart)= 0.00087382 RMS(Int)= 0.00300230 Iteration 3 RMS(Cart)= 0.00028899 RMS(Int)= 0.00320515 Iteration 4 RMS(Cart)= 0.00009558 RMS(Int)= 0.00328147 Iteration 5 RMS(Cart)= 0.00003161 RMS(Int)= 0.00330762 Iteration 6 RMS(Cart)= 0.00001045 RMS(Int)= 0.00331637 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00331927 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00332023 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.157872 0.000016 -0.458097 2 9 0 0.129039 -0.000018 2.939811 3 1 0 0.932310 -0.000001 3.399613 4 1 0 -0.181157 0.000003 0.479510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.410000 0.000000 3 H 4.008793 0.925560 0.000000 4 H 0.937896 2.479779 3.125190 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 907.0304491 4.3549264 4.3341170 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.0714263657 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003128 -0.000000 -0.003899 Rot= 1.000000 0.000000 -0.000364 -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) = -200.971005821 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000030584 -0.000000172 0.013197791 2 9 -0.000206845 0.000000026 -0.002637411 3 1 -0.000006863 -0.000000000 0.000009614 4 1 0.000244291 0.000000145 -0.010569994 ------------------------------------------------------------------- Cartesian Forces: Max 0.013197791 RMS 0.004941035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007983895 RMS 0.003746075 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09576 R2 0.12708 0.28147 R3 -0.01179 -0.00917 0.58818 R4 -0.06061 -0.10320 -0.00867 0.08024 A1 -0.00010 0.00863 0.00338 0.00343 0.01514 A2 -0.01189 -0.02381 -0.00349 0.01465 -0.00601 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01259 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00523 0.01933 0.29063 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98305558D-04 EMin= 3.76872652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00761303 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.44397 -0.00524 0.00000 0.00000 0.00000 6.44397 R2 1.77237 -0.00798 0.00000 -0.01874 -0.01874 1.75363 R3 1.74906 -0.00000 0.00000 -0.00007 -0.00007 1.74899 R4 4.68610 0.00260 0.00000 0.01925 0.01925 4.70536 A1 2.21610 0.00002 0.00000 0.00635 0.00635 2.22246 A2 2.99134 0.00048 0.00000 -0.00317 -0.00317 2.98818 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.015800 0.001800 NO RMS Displacement 0.007612 0.001200 NO Predicted change in Energy=-9.922738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.158338 0.000016 -0.456501 2 9 0 0.131454 -0.000018 2.941162 3 1 0 0.932346 -0.000001 3.405028 4 1 0 -0.183142 0.000003 0.471148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.410000 0.000000 3 H 4.012605 0.925526 0.000000 4 H 0.927981 2.489968 3.138783 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 914.1552514 4.3535576 4.3329225 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.1161500263 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000193 0.000000 0.002259 Rot= 1.000000 0.000000 -0.000336 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) = -200.971106161 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000217364 -0.000000028 0.002572123 2 9 -0.000220308 0.000000025 -0.002576571 3 1 0.000000397 0.000000000 0.000002133 4 1 0.000002547 0.000000003 0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576571 RMS 0.001054764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728405 RMS 0.000798508 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3360D-02 Trust test= 1.01D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09582 R2 0.12719 0.28169 R3 -0.01176 -0.00911 0.58818 R4 -0.06067 -0.10333 -0.00869 0.08031 A1 -0.00008 0.00869 0.00338 0.00340 0.01514 A2 -0.01185 -0.02373 -0.00349 0.01461 -0.00602 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01258 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00522 0.01934 0.29096 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872663D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.00044648 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 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 6.44397 -0.00173 -0.00000 0.00000 0.00000 6.44397 R2 1.75363 -0.00085 0.00000 -0.00000 0.00000 1.75363 R3 1.74899 0.00000 0.00000 0.00000 0.00000 1.74899 R4 4.70536 -0.00085 -0.00000 -0.00015 -0.00015 4.70521 A1 2.22246 0.00000 -0.00000 0.00052 0.00052 2.22298 A2 2.98818 -0.00016 0.00000 0.00076 0.00076 2.98894 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.417331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.41 -DE/DX = -0.0017 ! ! R2 R(1,4) 0.928 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9255 -DE/DX = 0.0 ! ! R4 R(2,4) 2.49 -DE/DX = -0.0009 ! ! A1 A(3,2,4) 127.3373 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.2099 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798852 RMS(Int)= 0.00821511 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00821511 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821511 Iteration 1 RMS(Cart)= 0.00264206 RMS(Int)= 0.00271699 Iteration 2 RMS(Cart)= 0.00087383 RMS(Int)= 0.00300268 Iteration 3 RMS(Cart)= 0.00028902 RMS(Int)= 0.00320558 Iteration 4 RMS(Cart)= 0.00009559 RMS(Int)= 0.00328193 Iteration 5 RMS(Cart)= 0.00003162 RMS(Int)= 0.00330809 Iteration 6 RMS(Cart)= 0.00001046 RMS(Int)= 0.00331684 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00331975 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00332071 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.161621 0.000016 -0.468930 2 9 0 0.132995 -0.000018 2.948393 3 1 0 0.933612 -0.000001 3.412733 4 1 0 -0.182667 0.000004 0.468641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.430000 0.000000 3 H 4.033218 0.925527 0.000000 4 H 0.937807 2.499763 3.148612 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 916.6754356 4.3035600 4.2834503 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.9749918417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 2.74D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.003094 -0.000000 -0.003894 Rot= 1.000000 0.000000 -0.000359 -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) = -200.970908929 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000004942 -0.000000171 0.013162735 2 9 -0.000207723 0.000000026 -0.002591842 3 1 -0.000006906 -0.000000000 0.000009514 4 1 0.000219571 0.000000145 -0.010580407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162735 RMS 0.004932982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007975040 RMS 0.003739947 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09582 R2 0.12719 0.28169 R3 -0.01176 -0.00911 0.58818 R4 -0.06067 -0.10333 -0.00869 0.08031 A1 -0.00008 0.00869 0.00338 0.00340 0.01514 A2 -0.01185 -0.02373 -0.00349 0.01461 -0.00602 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01258 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00524 0.01932 0.29085 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98497398D-04 EMin= 3.76872648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00763678 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.48176 -0.00522 0.00000 0.00000 0.00000 6.48176 R2 1.77220 -0.00798 0.00000 -0.01874 -0.01874 1.75346 R3 1.74899 -0.00000 0.00000 -0.00006 -0.00006 1.74893 R4 4.72387 0.00262 0.00000 0.01925 0.01925 4.74312 A1 2.22298 0.00002 0.00000 0.00645 0.00645 2.22943 A2 2.99253 0.00049 0.00000 -0.00316 -0.00316 2.98937 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.003090 0.000300 NO Maximum Displacement 0.015816 0.001800 NO RMS Displacement 0.007636 0.001200 NO Predicted change in Energy=-9.932351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.162085 0.000016 -0.467346 2 9 0 0.135447 -0.000018 2.949724 3 1 0 0.933620 -0.000001 3.418188 4 1 0 -0.184663 0.000004 0.460271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.430000 0.000000 3 H 4.037071 0.925493 0.000000 4 H 0.927892 2.509950 3.162250 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 924.1169432 4.3022026 4.2822666 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.0198583486 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000172 0.000000 0.002236 Rot= 1.000000 0.000000 -0.000338 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) = -200.971009368 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000218123 -0.000000028 0.002527550 2 9 -0.000220943 0.000000024 -0.002531777 3 1 0.000000338 0.000000000 0.000002124 4 1 0.000002483 0.000000003 0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531777 RMS 0.001036614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698588 RMS 0.000784749 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-9.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3420D-02 Trust test= 1.01D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09587 R2 0.12730 0.28190 R3 -0.01174 -0.00906 0.58818 R4 -0.06074 -0.10346 -0.00872 0.08038 A1 -0.00005 0.00874 0.00338 0.00337 0.01514 A2 -0.01181 -0.02364 -0.00350 0.01458 -0.00602 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01256 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00523 0.01934 0.29117 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872659D-03 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.00043803 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 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 6.48176 -0.00170 -0.00000 0.00000 0.00000 6.48176 R2 1.75346 -0.00083 0.00000 -0.00000 0.00000 1.75346 R3 1.74893 0.00000 0.00000 0.00000 0.00000 1.74893 R4 4.74312 -0.00084 -0.00000 -0.00014 -0.00015 4.74297 A1 2.22943 0.00000 -0.00000 0.00052 0.00051 2.22994 A2 2.98937 -0.00016 0.00000 0.00074 0.00074 2.99012 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.350987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.43 -DE/DX = -0.0017 ! ! R2 R(1,4) 0.9279 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9255 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5099 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 127.7368 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.2784 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798739 RMS(Int)= 0.00821544 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00821544 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00821544 Iteration 1 RMS(Cart)= 0.00264189 RMS(Int)= 0.00271732 Iteration 2 RMS(Cart)= 0.00087385 RMS(Int)= 0.00300306 Iteration 3 RMS(Cart)= 0.00028905 RMS(Int)= 0.00320600 Iteration 4 RMS(Cart)= 0.00009561 RMS(Int)= 0.00328238 Iteration 5 RMS(Cart)= 0.00003163 RMS(Int)= 0.00330855 Iteration 6 RMS(Cart)= 0.00001046 RMS(Int)= 0.00331731 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00332021 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00332117 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.165366 0.000016 -0.479768 2 9 0 0.136991 -0.000018 2.956957 3 1 0 0.934891 -0.000002 3.425886 4 1 0 -0.184197 0.000004 0.457763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.450000 0.000000 3 H 4.057672 0.925494 0.000000 4 H 0.937720 2.519749 3.172084 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 926.6632372 4.2530902 4.2336590 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.8797309086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003061 -0.000000 -0.003888 Rot= 1.000000 0.000000 -0.000353 -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) = -200.970813750 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000000170 0.013126032 2 9 -0.000208332 0.000000025 -0.002544885 3 1 -0.000006921 -0.000000000 0.000009386 4 1 0.000195080 0.000000145 -0.010590533 ------------------------------------------------------------------- Cartesian Forces: Max 0.013126032 RMS 0.004924518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007965596 RMS 0.003733513 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09587 R2 0.12730 0.28190 R3 -0.01174 -0.00906 0.58818 R4 -0.06074 -0.10346 -0.00872 0.08038 A1 -0.00005 0.00874 0.00338 0.00337 0.01514 A2 -0.01181 -0.02364 -0.00350 0.01458 -0.00602 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01256 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00524 0.01932 0.29107 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98683465D-04 EMin= 3.76872644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00765882 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51955 -0.00519 0.00000 0.00000 0.00000 6.51955 R2 1.77203 -0.00797 0.00000 -0.01874 -0.01874 1.75330 R3 1.74893 -0.00000 0.00000 -0.00006 -0.00006 1.74887 R4 4.76163 0.00264 0.00000 0.01925 0.01925 4.78088 A1 2.22994 0.00002 0.00000 0.00654 0.00654 2.23648 A2 2.99369 0.00049 0.00000 -0.00316 -0.00316 2.99054 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005416 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.015829 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-9.941675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.165828 0.000016 -0.478195 2 9 0 0.139480 -0.000018 2.958269 3 1 0 0.934872 -0.000002 3.431377 4 1 0 -0.186205 0.000004 0.449386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.450000 0.000000 3 H 4.061563 0.925461 0.000000 4 H 0.927805 2.529934 3.185763 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 934.4284245 4.2517450 4.2324867 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.9247383633 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000150 0.000000 0.002214 Rot= 1.000000 0.000000 -0.000340 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) = -200.970914285 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000218570 -0.000000027 0.002481653 2 9 -0.000221271 0.000000024 -0.002485560 3 1 0.000000286 0.000000000 0.000002097 4 1 0.000002416 0.000000003 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485560 RMS 0.001017896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667853 RMS 0.000770565 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3477D-02 Trust test= 1.01D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09593 R2 0.12741 0.28211 R3 -0.01171 -0.00902 0.58818 R4 -0.06080 -0.10358 -0.00874 0.08045 A1 -0.00002 0.00880 0.00338 0.00335 0.01514 A2 -0.01177 -0.02356 -0.00350 0.01454 -0.00603 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01254 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00523 0.01933 0.29139 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872655D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00042782 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 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 6.51955 -0.00167 -0.00000 0.00000 0.00000 6.51955 R2 1.75330 -0.00082 0.00000 -0.00000 0.00000 1.75330 R3 1.74887 0.00000 0.00000 0.00000 0.00000 1.74887 R4 4.78088 -0.00082 -0.00000 -0.00014 -0.00014 4.78074 A1 2.23648 0.00000 -0.00000 0.00051 0.00050 2.23699 A2 2.99054 -0.00016 0.00000 0.00073 0.00073 2.99126 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.270885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.45 -DE/DX = -0.0017 ! ! R2 R(1,4) 0.9278 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9255 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5299 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 128.141 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.3452 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798629 RMS(Int)= 0.00821576 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00821576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821576 Iteration 1 RMS(Cart)= 0.00264173 RMS(Int)= 0.00271763 Iteration 2 RMS(Cart)= 0.00087386 RMS(Int)= 0.00300342 Iteration 3 RMS(Cart)= 0.00028907 RMS(Int)= 0.00320641 Iteration 4 RMS(Cart)= 0.00009563 RMS(Int)= 0.00328281 Iteration 5 RMS(Cart)= 0.00003163 RMS(Int)= 0.00330899 Iteration 6 RMS(Cart)= 0.00001046 RMS(Int)= 0.00331775 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00332066 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332162 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.169107 0.000016 -0.490610 2 9 0 0.141027 -0.000018 2.965503 3 1 0 0.936148 -0.000002 3.439067 4 1 0 -0.185749 0.000004 0.446877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.470000 0.000000 3 H 4.082150 0.925462 0.000000 4 H 0.937634 2.539736 3.195599 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 936.9970528 4.2034974 4.1847242 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.7856241149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.003027 -0.000000 -0.003882 Rot= 1.000000 0.000000 -0.000347 -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) = -200.970720336 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000044742 -0.000000169 0.013087771 2 9 -0.000208648 0.000000024 -0.002496595 3 1 -0.000006912 -0.000000000 0.000009249 4 1 0.000170817 0.000000145 -0.010600425 ------------------------------------------------------------------- Cartesian Forces: Max 0.013087771 RMS 0.004915677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007955609 RMS 0.003726799 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09593 R2 0.12741 0.28211 R3 -0.01171 -0.00902 0.58818 R4 -0.06080 -0.10358 -0.00874 0.08045 A1 -0.00002 0.00880 0.00338 0.00335 0.01514 A2 -0.01177 -0.02356 -0.00350 0.01454 -0.00603 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01254 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00524 0.01932 0.29128 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98867715D-04 EMin= 3.76872640D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00767910 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.55735 -0.00516 0.00000 0.00000 0.00000 6.55735 R2 1.77187 -0.00796 0.00000 -0.01874 -0.01874 1.75313 R3 1.74887 -0.00000 0.00000 -0.00006 -0.00006 1.74881 R4 4.79941 0.00266 0.00000 0.01924 0.01924 4.81865 A1 2.23699 0.00002 0.00000 0.00663 0.00663 2.24361 A2 2.99482 0.00049 0.00000 -0.00315 -0.00315 2.99167 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.015841 0.001800 NO RMS Displacement 0.007678 0.001200 NO Predicted change in Energy=-9.950908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.169565 0.000016 -0.489046 2 9 0 0.143551 -0.000018 2.966798 3 1 0 0.936101 -0.000002 3.444591 4 1 0 -0.187768 0.000004 0.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.470000 0.000000 3 H 4.086073 0.925430 0.000000 4 H 0.927719 2.549920 3.209314 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 945.0900129 4.2021653 4.1835639 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.8307713264 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000125 0.000000 0.002194 Rot= 1.000000 0.000000 -0.000341 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) = -200.970820967 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000218715 -0.000000027 0.002434370 2 9 -0.000221267 0.000000023 -0.002437941 3 1 0.000000237 0.000000000 0.000002072 4 1 0.000002315 0.000000003 0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437941 RMS 0.000998604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636180 RMS 0.000755946 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3533D-02 Trust test= 1.01D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09598 R2 0.12751 0.28231 R3 -0.01169 -0.00897 0.58818 R4 -0.06086 -0.10370 -0.00876 0.08052 A1 0.00000 0.00885 0.00338 0.00332 0.01514 A2 -0.01173 -0.02348 -0.00351 0.01450 -0.00603 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01253 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00524 0.01933 0.29159 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872651D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00041579 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.55735 -0.00164 -0.00000 0.00000 0.00000 6.55735 R2 1.75313 -0.00080 0.00000 -0.00000 0.00000 1.75313 R3 1.74881 0.00000 0.00000 0.00000 0.00000 1.74881 R4 4.81865 -0.00081 -0.00000 -0.00013 -0.00014 4.81852 A1 2.24361 0.00000 -0.00000 0.00049 0.00049 2.24411 A2 2.99167 -0.00015 0.00000 0.00070 0.00070 2.99237 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.175248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.47 -DE/DX = -0.0016 ! ! R2 R(1,4) 0.9277 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9254 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5499 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 128.5496 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.4099 -DE/DX = -0.0002 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798524 RMS(Int)= 0.00821606 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00821606 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821606 Iteration 1 RMS(Cart)= 0.00264157 RMS(Int)= 0.00271794 Iteration 2 RMS(Cart)= 0.00087387 RMS(Int)= 0.00300376 Iteration 3 RMS(Cart)= 0.00028910 RMS(Int)= 0.00320680 Iteration 4 RMS(Cart)= 0.00009564 RMS(Int)= 0.00328322 Iteration 5 RMS(Cart)= 0.00003164 RMS(Int)= 0.00330942 Iteration 6 RMS(Cart)= 0.00001047 RMS(Int)= 0.00331818 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00332109 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332205 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.172840 0.000016 -0.501453 2 9 0 0.145100 -0.000018 2.974034 3 1 0 0.937383 -0.000002 3.452272 4 1 0 -0.187324 0.000004 0.435984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.490000 0.000000 3 H 4.106645 0.925431 0.000000 4 H 0.937549 2.559727 3.219154 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 947.6779310 4.1547628 4.1366272 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.6926525928 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002991 -0.000000 -0.003875 Rot= 1.000000 0.000000 -0.000341 -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) = -200.970628741 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000068695 -0.000000168 0.013047936 2 9 -0.000208641 0.000000024 -0.002446989 3 1 -0.000006889 -0.000000000 0.000009119 4 1 0.000146834 0.000000144 -0.010610066 ------------------------------------------------------------------- Cartesian Forces: Max 0.013047936 RMS 0.004906457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007945072 RMS 0.003719803 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09598 R2 0.12751 0.28231 R3 -0.01169 -0.00897 0.58818 R4 -0.06086 -0.10370 -0.00876 0.08052 A1 0.00000 0.00885 0.00338 0.00332 0.01514 A2 -0.01173 -0.02348 -0.00351 0.01450 -0.00603 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01253 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00525 0.01931 0.29149 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99050557D-04 EMin= 3.76872636D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00769847 RMS(Int)= 0.00001155 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.59514 -0.00513 0.00000 0.00000 0.00000 6.59514 R2 1.77171 -0.00795 0.00000 -0.01874 -0.01874 1.75297 R3 1.74881 -0.00000 0.00000 -0.00006 -0.00006 1.74875 R4 4.83718 0.00268 0.00000 0.01924 0.01924 4.85643 A1 2.24411 0.00002 0.00000 0.00671 0.00671 2.25082 A2 2.99591 0.00049 0.00000 -0.00315 -0.00315 2.99276 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005424 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.015851 0.001800 NO RMS Displacement 0.007697 0.001200 NO Predicted change in Energy=-9.960070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.173292 0.000016 -0.499898 2 9 0 0.147658 -0.000018 2.975313 3 1 0 0.937309 -0.000002 3.457825 4 1 0 -0.189357 0.000004 0.427596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.490000 0.000000 3 H 4.110596 0.925400 0.000000 4 H 0.927633 2.569911 3.232903 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 956.1067057 4.1534442 4.1354792 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.7379379147 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000098 0.000000 0.002175 Rot= 1.000000 0.000000 -0.000342 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) = -200.970729467 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000218556 -0.000000026 0.002385646 2 9 -0.000220916 0.000000023 -0.002388955 3 1 0.000000188 0.000000000 0.000002063 4 1 0.000002172 0.000000003 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388955 RMS 0.000978732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603557 RMS 0.000740887 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.96D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3591D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09603 R2 0.12762 0.28251 R3 -0.01167 -0.00892 0.58818 R4 -0.06092 -0.10382 -0.00878 0.08059 A1 0.00003 0.00890 0.00338 0.00330 0.01514 A2 -0.01169 -0.02341 -0.00351 0.01447 -0.00604 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01251 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00524 0.01932 0.29180 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872647D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00040264 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.59514 -0.00160 -0.00000 0.00000 0.00000 6.59514 R2 1.75297 -0.00079 0.00000 -0.00000 0.00000 1.75297 R3 1.74875 0.00000 0.00000 0.00000 0.00000 1.74875 R4 4.85643 -0.00079 -0.00000 -0.00013 -0.00013 4.85630 A1 2.25082 0.00000 -0.00000 0.00048 0.00048 2.25130 A2 2.99276 -0.00015 0.00000 0.00068 0.00068 2.99343 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.071649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.49 -DE/DX = -0.0016 ! ! R2 R(1,4) 0.9276 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9254 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5699 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 128.9622 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.4723 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798423 RMS(Int)= 0.00821635 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00821635 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821635 Iteration 1 RMS(Cart)= 0.00264142 RMS(Int)= 0.00271822 Iteration 2 RMS(Cart)= 0.00087389 RMS(Int)= 0.00300409 Iteration 3 RMS(Cart)= 0.00028912 RMS(Int)= 0.00320717 Iteration 4 RMS(Cart)= 0.00009566 RMS(Int)= 0.00328361 Iteration 5 RMS(Cart)= 0.00003165 RMS(Int)= 0.00330982 Iteration 6 RMS(Cart)= 0.00001047 RMS(Int)= 0.00331859 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00332150 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332246 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.176562 0.000016 -0.512297 2 9 0 0.149210 -0.000018 2.982552 3 1 0 0.938596 -0.000002 3.465497 4 1 0 -0.188925 0.000004 0.425086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.510000 0.000000 3 H 4.131153 0.925401 0.000000 4 H 0.937465 2.579722 3.242746 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 958.7130617 4.1068672 4.0893495 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.6007969363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002954 -0.000000 -0.003868 Rot= 1.000000 0.000000 -0.000335 -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) = -200.970539018 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000091969 -0.000000167 0.013006531 2 9 -0.000208307 0.000000023 -0.002396127 3 1 -0.000006855 -0.000000000 0.000009006 4 1 0.000123193 0.000000144 -0.010619410 ------------------------------------------------------------------- Cartesian Forces: Max 0.013006531 RMS 0.004896855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007933975 RMS 0.003712525 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09603 R2 0.12762 0.28251 R3 -0.01167 -0.00892 0.58818 R4 -0.06092 -0.10382 -0.00878 0.08059 A1 0.00003 0.00890 0.00338 0.00330 0.01514 A2 -0.01169 -0.02341 -0.00351 0.01447 -0.00604 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01251 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00525 0.01931 0.29169 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99229440D-04 EMin= 3.76872632D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00771793 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63294 -0.00510 0.00000 0.00000 0.00000 6.63294 R2 1.77155 -0.00793 0.00000 -0.01874 -0.01874 1.75281 R3 1.74875 -0.00000 0.00000 -0.00006 -0.00006 1.74870 R4 4.87497 0.00270 0.00000 0.01924 0.01924 4.89421 A1 2.25130 0.00002 0.00000 0.00679 0.00679 2.25809 A2 2.99695 0.00049 0.00000 -0.00316 -0.00316 2.99380 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005427 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.015860 0.001800 NO RMS Displacement 0.007717 0.001200 NO Predicted change in Energy=-9.969034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.177007 0.000016 -0.510750 2 9 0 0.151803 -0.000018 2.983814 3 1 0 0.938495 -0.000002 3.471080 4 1 0 -0.190972 0.000004 0.416693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.510000 0.000000 3 H 4.135132 0.925371 0.000000 4 H 0.927548 2.589905 3.256528 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 967.4923905 4.1055621 4.0882137 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.6462176929 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000071 0.000000 0.002157 Rot= 1.000000 0.000000 -0.000343 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) = -200.970639837 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000218089 -0.000000025 0.002335562 2 9 -0.000220229 0.000000022 -0.002338708 3 1 0.000000139 0.000000000 0.000002067 4 1 0.000002001 0.000000003 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338708 RMS 0.000958318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570048 RMS 0.000725417 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.97D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3651D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09609 R2 0.12772 0.28271 R3 -0.01165 -0.00888 0.58818 R4 -0.06098 -0.10394 -0.00881 0.08065 A1 0.00006 0.00896 0.00337 0.00327 0.01514 A2 -0.01166 -0.02334 -0.00352 0.01444 -0.00604 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01250 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00524 0.01932 0.29200 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872643D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00038933 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.63294 -0.00157 -0.00000 0.00000 0.00000 6.63294 R2 1.75281 -0.00077 0.00000 -0.00000 0.00000 1.75281 R3 1.74870 0.00000 0.00000 0.00000 0.00000 1.74870 R4 4.89421 -0.00078 -0.00000 -0.00012 -0.00012 4.89409 A1 2.25809 0.00000 -0.00000 0.00047 0.00047 2.25856 A2 2.99380 -0.00014 0.00000 0.00065 0.00065 2.99444 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-9.707652D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.51 -DE/DX = -0.0016 ! ! R2 R(1,4) 0.9275 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9254 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5899 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 129.3789 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.5319 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798328 RMS(Int)= 0.00821663 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00821663 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821663 Iteration 1 RMS(Cart)= 0.00264128 RMS(Int)= 0.00271849 Iteration 2 RMS(Cart)= 0.00087390 RMS(Int)= 0.00300439 Iteration 3 RMS(Cart)= 0.00028914 RMS(Int)= 0.00320752 Iteration 4 RMS(Cart)= 0.00009567 RMS(Int)= 0.00328398 Iteration 5 RMS(Cart)= 0.00003165 RMS(Int)= 0.00331020 Iteration 6 RMS(Cart)= 0.00001047 RMS(Int)= 0.00331897 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332188 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332284 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.180273 0.000016 -0.523143 2 9 0 0.153357 -0.000018 2.991055 3 1 0 0.939788 -0.000002 3.478743 4 1 0 -0.190553 0.000004 0.414182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.530000 0.000000 3 H 4.155674 0.925372 0.000000 4 H 0.937381 2.599721 3.266375 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 970.1186752 4.0597915 4.0428728 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.5100369618 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002918 -0.000000 -0.003862 Rot= 1.000000 0.000000 -0.000329 -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) = -200.970451215 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000114543 -0.000000166 0.012963661 2 9 -0.000207660 0.000000023 -0.002344157 3 1 -0.000006813 -0.000000000 0.000008903 4 1 0.000099930 0.000000143 -0.010628407 ------------------------------------------------------------------- Cartesian Forces: Max 0.012963661 RMS 0.004886895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007922336 RMS 0.003704982 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09609 R2 0.12772 0.28271 R3 -0.01165 -0.00888 0.58818 R4 -0.06098 -0.10394 -0.00881 0.08065 A1 0.00006 0.00896 0.00337 0.00327 0.01514 A2 -0.01166 -0.02334 -0.00352 0.01444 -0.00604 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01250 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00525 0.01931 0.29190 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99400915D-04 EMin= 3.76872628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00773803 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.67073 -0.00507 0.00000 0.00000 0.00000 6.67073 R2 1.77139 -0.00792 0.00000 -0.01874 -0.01874 1.75265 R3 1.74870 -0.00000 0.00000 -0.00005 -0.00005 1.74864 R4 4.91276 0.00272 0.00000 0.01924 0.01924 4.93200 A1 2.25856 0.00002 0.00000 0.00688 0.00688 2.26544 A2 2.99795 0.00049 0.00000 -0.00316 -0.00316 2.99479 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005430 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.015870 0.001800 NO RMS Displacement 0.007737 0.001200 NO Predicted change in Energy=-9.977629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.180712 0.000016 -0.521605 2 9 0 0.155987 -0.000018 2.992301 3 1 0 0.939658 -0.000002 3.484357 4 1 0 -0.192613 0.000004 0.405784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.530000 0.000000 3 H 4.159682 0.925343 0.000000 4 H 0.927465 2.609903 3.280191 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 979.2690645 4.0584996 4.0417489 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.5555896418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000044 0.000000 0.002138 Rot= 1.000000 0.000000 -0.000345 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) = -200.970552121 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000217318 -0.000000025 0.002284340 2 9 -0.000219238 0.000000021 -0.002287405 3 1 0.000000091 0.000000000 0.000002074 4 1 0.000001829 0.000000003 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287405 RMS 0.000937449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535797 RMS 0.000709604 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3713D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09614 R2 0.12782 0.28291 R3 -0.01162 -0.00883 0.58818 R4 -0.06104 -0.10405 -0.00883 0.08072 A1 0.00008 0.00901 0.00337 0.00324 0.01514 A2 -0.01163 -0.02328 -0.00352 0.01441 -0.00605 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01249 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00525 0.01932 0.29220 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872640D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00037682 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 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 6.67073 -0.00154 -0.00000 0.00000 0.00000 6.67073 R2 1.75265 -0.00075 0.00000 -0.00000 0.00000 1.75265 R3 1.74864 0.00000 0.00000 0.00000 0.00000 1.74865 R4 4.93200 -0.00076 -0.00000 -0.00012 -0.00012 4.93188 A1 2.26544 0.00000 -0.00000 0.00046 0.00046 2.26590 A2 2.99479 -0.00014 0.00000 0.00062 0.00062 2.99541 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-8.821509D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.53 -DE/DX = -0.0015 ! ! R2 R(1,4) 0.9275 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9253 -DE/DX = 0.0 ! ! R4 R(2,4) 2.6099 -DE/DX = -0.0008 ! ! A1 A(3,2,4) 129.8 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.5889 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798238 RMS(Int)= 0.00821688 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00821688 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821688 Iteration 1 RMS(Cart)= 0.00264114 RMS(Int)= 0.00271874 Iteration 2 RMS(Cart)= 0.00087390 RMS(Int)= 0.00300468 Iteration 3 RMS(Cart)= 0.00028917 RMS(Int)= 0.00320785 Iteration 4 RMS(Cart)= 0.00009568 RMS(Int)= 0.00328433 Iteration 5 RMS(Cart)= 0.00003166 RMS(Int)= 0.00331055 Iteration 6 RMS(Cart)= 0.00001048 RMS(Int)= 0.00331933 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332224 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332321 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.183973 0.000016 -0.533991 2 9 0 0.157543 -0.000018 2.999544 3 1 0 0.940956 -0.000002 3.492012 4 1 0 -0.192207 0.000004 0.403272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.550000 0.000000 3 H 4.180211 0.925344 0.000000 4 H 0.937299 2.619723 3.290042 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 981.9187651 4.0135169 3.9971788 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.4203521391 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002882 -0.000000 -0.003855 Rot= 1.000000 0.000000 -0.000323 -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) = -200.970365367 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000136457 -0.000000165 0.012919546 2 9 -0.000206738 0.000000022 -0.002291333 3 1 -0.000006760 -0.000000000 0.000008801 4 1 0.000077041 0.000000143 -0.010637015 ------------------------------------------------------------------- Cartesian Forces: Max 0.012919546 RMS 0.004876631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007910210 RMS 0.003697215 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09614 R2 0.12782 0.28291 R3 -0.01162 -0.00883 0.58818 R4 -0.06104 -0.10405 -0.00883 0.08072 A1 0.00008 0.00901 0.00337 0.00324 0.01514 A2 -0.01163 -0.02328 -0.00352 0.01441 -0.00605 A3 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01249 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00526 0.01930 0.29210 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99561378D-04 EMin= 3.76872624D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00775867 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.70853 -0.00504 0.00000 0.00000 0.00000 6.70853 R2 1.77124 -0.00791 0.00000 -0.01874 -0.01874 1.75250 R3 1.74865 -0.00000 0.00000 -0.00005 -0.00005 1.74859 R4 4.95056 0.00274 0.00000 0.01924 0.01924 4.96980 A1 2.26590 0.00002 0.00000 0.00696 0.00696 2.27286 A2 2.99890 0.00049 0.00000 -0.00316 -0.00316 2.99575 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005434 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.015880 0.001800 NO RMS Displacement 0.007757 0.001200 NO Predicted change in Energy=-9.985673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.184409 0.000016 -0.532461 2 9 0 0.160211 -0.000018 3.000772 3 1 0 0.940796 -0.000002 3.497657 4 1 0 -0.194279 0.000004 0.394869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.550000 0.000000 3 H 4.184249 0.925316 0.000000 4 H 0.927382 2.629904 3.303891 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 991.4639100 4.0122379 3.9960666 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.4660327842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.000020 0.000000 0.002119 Rot= 1.000000 0.000000 -0.000346 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) = -200.970466355 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000216254 -0.000000024 0.002232329 2 9 -0.000217992 0.000000021 -0.002235375 3 1 0.000000050 0.000000000 0.000002071 4 1 0.000001689 0.000000003 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235375 RMS 0.000916265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501036 RMS 0.000693553 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3774D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09618 R2 0.12791 0.28311 R3 -0.01160 -0.00879 0.58818 R4 -0.06109 -0.10416 -0.00885 0.08078 A1 0.00011 0.00907 0.00337 0.00322 0.01514 A2 -0.01160 -0.02323 -0.00352 0.01438 -0.00605 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01248 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00525 0.01931 0.29241 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872636D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00036624 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 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 6.70853 -0.00150 -0.00000 0.00000 0.00000 6.70853 R2 1.75250 -0.00074 0.00000 -0.00000 -0.00000 1.75250 R3 1.74859 0.00000 0.00000 0.00000 0.00000 1.74859 R4 4.96980 -0.00074 -0.00000 -0.00011 -0.00011 4.96969 A1 2.27286 0.00000 -0.00000 0.00046 0.00046 2.27332 A2 2.99575 -0.00014 0.00000 0.00060 0.00060 2.99634 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-8.147654D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.55 -DE/DX = -0.0015 ! ! R2 R(1,4) 0.9274 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9253 -DE/DX = 0.0 ! ! R4 R(2,4) 2.6299 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 130.2255 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.6436 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798151 RMS(Int)= 0.00821713 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00821713 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821713 Iteration 1 RMS(Cart)= 0.00264100 RMS(Int)= 0.00271899 Iteration 2 RMS(Cart)= 0.00087391 RMS(Int)= 0.00300496 Iteration 3 RMS(Cart)= 0.00028918 RMS(Int)= 0.00320816 Iteration 4 RMS(Cart)= 0.00009569 RMS(Int)= 0.00328466 Iteration 5 RMS(Cart)= 0.00003167 RMS(Int)= 0.00331089 Iteration 6 RMS(Cart)= 0.00001048 RMS(Int)= 0.00331967 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332258 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332355 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.187667 0.000016 -0.544841 2 9 0 0.161770 -0.000018 3.008016 3 1 0 0.942099 -0.000002 3.505305 4 1 0 -0.193884 0.000004 0.392356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.570000 0.000000 3 H 4.204766 0.925316 0.000000 4 H 0.937218 2.639728 3.313745 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 994.1428657 3.9680249 3.9522499 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.3317218737 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002850 -0.000000 -0.003850 Rot= 1.000000 0.000000 -0.000317 -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) = -200.970281495 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000157811 -0.000000164 0.012874546 2 9 -0.000205594 0.000000021 -0.002238047 3 1 -0.000006696 0.000000000 0.000008682 4 1 0.000054479 0.000000143 -0.010645181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012874546 RMS 0.004866149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007897692 RMS 0.003689289 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09618 R2 0.12791 0.28311 R3 -0.01160 -0.00879 0.58818 R4 -0.06109 -0.10416 -0.00885 0.08078 A1 0.00011 0.00907 0.00337 0.00322 0.01514 A2 -0.01160 -0.02323 -0.00352 0.01438 -0.00605 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01248 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00526 0.01930 0.29231 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99706699D-04 EMin= 3.76872621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00777923 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.74632 -0.00500 0.00000 0.00000 0.00000 6.74632 R2 1.77109 -0.00790 0.00000 -0.01874 -0.01874 1.75235 R3 1.74859 -0.00000 0.00000 -0.00005 -0.00005 1.74854 R4 4.98836 0.00276 0.00000 0.01923 0.01923 5.00760 A1 2.27332 0.00002 0.00000 0.00705 0.00705 2.28037 A2 2.99982 0.00050 0.00000 -0.00315 -0.00315 2.99667 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.015890 0.001800 NO RMS Displacement 0.007778 0.001200 NO Predicted change in Energy=-9.992959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.188101 0.000016 -0.543320 2 9 0 0.164476 -0.000018 3.009227 3 1 0 0.941908 -0.000002 3.510982 4 1 0 -0.195964 0.000004 0.383948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.570000 0.000000 3 H 4.208834 0.925289 0.000000 4 H 0.927301 2.649907 3.327626 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1004.1077412 3.9667584 3.9511493 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.3775263824 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= 0.000002 0.000000 0.002099 Rot= 1.000000 0.000000 -0.000348 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) = -200.970382556 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000214925 -0.000000024 0.002180040 2 9 -0.000216557 0.000000020 -0.002183094 3 1 0.000000016 0.000000000 0.000002044 4 1 0.000001616 0.000000003 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183094 RMS 0.000894966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466096 RMS 0.000677419 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3829D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09622 R2 0.12800 0.28331 R3 -0.01158 -0.00875 0.58818 R4 -0.06114 -0.10428 -0.00887 0.08085 A1 0.00014 0.00912 0.00337 0.00319 0.01513 A2 -0.01158 -0.02317 -0.00353 0.01436 -0.00606 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01247 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00525 0.01931 0.29262 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872633D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00035902 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 6.74632 -0.00147 -0.00000 0.00000 0.00000 6.74632 R2 1.75235 -0.00072 0.00000 -0.00000 0.00000 1.75235 R3 1.74854 0.00000 0.00000 0.00000 0.00000 1.74854 R4 5.00760 -0.00073 -0.00000 -0.00011 -0.00011 5.00749 A1 2.28037 0.00000 -0.00000 0.00045 0.00045 2.28082 A2 2.99667 -0.00013 0.00000 0.00058 0.00058 2.99725 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-7.783293D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.57 -DE/DX = -0.0015 ! ! R2 R(1,4) 0.9273 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9253 -DE/DX = 0.0 ! ! R4 R(2,4) 2.6499 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 130.6558 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.6966 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798067 RMS(Int)= 0.00821737 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00821737 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821737 Iteration 1 RMS(Cart)= 0.00264087 RMS(Int)= 0.00271922 Iteration 2 RMS(Cart)= 0.00087392 RMS(Int)= 0.00300522 Iteration 3 RMS(Cart)= 0.00028920 RMS(Int)= 0.00320846 Iteration 4 RMS(Cart)= 0.00009571 RMS(Int)= 0.00328498 Iteration 5 RMS(Cart)= 0.00003167 RMS(Int)= 0.00331122 Iteration 6 RMS(Cart)= 0.00001048 RMS(Int)= 0.00332000 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332292 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332388 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.191360 0.000017 -0.555694 2 9 0 0.166039 -0.000018 3.016472 3 1 0 0.943215 -0.000002 3.518624 4 1 0 -0.195575 0.000004 0.381435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.590000 0.000000 3 H 4.229341 0.925290 0.000000 4 H 0.937138 2.659734 3.337484 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1006.8253120 3.9232975 3.9080690 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.2441257775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= -0.002822 -0.000000 -0.003845 Rot= 1.000000 0.000000 -0.000312 -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) = -200.970199599 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000178784 -0.000000163 0.012829166 2 9 -0.000204298 0.000000021 -0.002184804 3 1 -0.000006617 0.000000000 0.000008536 4 1 0.000032130 0.000000143 -0.010652897 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829166 RMS 0.004855581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007884935 RMS 0.003681299 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09622 R2 0.12800 0.28331 R3 -0.01158 -0.00875 0.58818 R4 -0.06114 -0.10428 -0.00887 0.08085 A1 0.00014 0.00912 0.00337 0.00319 0.01513 A2 -0.01158 -0.02317 -0.00353 0.01436 -0.00606 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01247 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00526 0.01929 0.29252 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99834774D-04 EMin= 3.76872617D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00779874 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.78412 -0.00497 0.00000 0.00000 0.00000 6.78412 R2 1.77093 -0.00788 0.00000 -0.01874 -0.01874 1.75220 R3 1.74854 -0.00000 0.00000 -0.00005 -0.00005 1.74849 R4 5.02617 0.00278 0.00000 0.01923 0.01923 5.04540 A1 2.28082 0.00002 0.00000 0.00714 0.00714 2.28796 A2 3.00071 0.00050 0.00000 -0.00313 -0.00313 2.99758 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005440 0.000450 NO RMS Force 0.003108 0.000300 NO Maximum Displacement 0.015898 0.001800 NO RMS Displacement 0.007797 0.001200 NO Predicted change in Energy=-9.999382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.191795 0.000017 -0.554181 2 9 0 0.168783 -0.000018 3.017665 3 1 0 0.942992 -0.000003 3.524331 4 1 0 -0.197660 0.000004 0.373022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.590000 0.000000 3 H 4.233439 0.925263 0.000000 4 H 0.927222 2.669909 3.351393 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1017.2334720 3.9220437 3.9069799 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.2900502984 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= 0.000021 0.000000 0.002080 Rot= 1.000000 0.000000 -0.000350 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) = -200.970300725 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000213383 -0.000000023 0.002128079 2 9 -0.000214985 0.000000019 -0.002131059 3 1 -0.000000012 0.000000000 0.000001993 4 1 0.000001614 0.000000003 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131059 RMS 0.000873780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431346 RMS 0.000661372 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3875D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09626 R2 0.12808 0.28350 R3 -0.01156 -0.00871 0.58818 R4 -0.06119 -0.10439 -0.00889 0.08091 A1 0.00016 0.00917 0.00337 0.00317 0.01513 A2 -0.01155 -0.02312 -0.00353 0.01433 -0.00606 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01245 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00525 0.01931 0.29283 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872629D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00035572 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 6.78412 -0.00143 -0.00000 0.00000 0.00000 6.78412 R2 1.75220 -0.00070 0.00000 -0.00000 -0.00000 1.75220 R3 1.74849 0.00000 0.00000 0.00000 0.00000 1.74849 R4 5.04540 -0.00071 -0.00000 -0.00011 -0.00011 5.04529 A1 2.28796 0.00000 -0.00000 0.00045 0.00044 2.28841 A2 2.99758 -0.00013 0.00000 0.00058 0.00058 2.99816 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-7.753454D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.59 -DE/DX = -0.0014 ! ! R2 R(1,4) 0.9272 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9253 -DE/DX = 0.0 ! ! R4 R(2,4) 2.6699 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 131.0907 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.7489 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797982 RMS(Int)= 0.00821761 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00821761 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821761 Iteration 1 RMS(Cart)= 0.00264075 RMS(Int)= 0.00271946 Iteration 2 RMS(Cart)= 0.00087393 RMS(Int)= 0.00300550 Iteration 3 RMS(Cart)= 0.00028922 RMS(Int)= 0.00320877 Iteration 4 RMS(Cart)= 0.00009572 RMS(Int)= 0.00328531 Iteration 5 RMS(Cart)= 0.00003168 RMS(Int)= 0.00331156 Iteration 6 RMS(Cart)= 0.00001048 RMS(Int)= 0.00332034 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332326 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332422 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.195058 0.000017 -0.566550 2 9 0 0.170349 -0.000018 3.024909 3 1 0 0.944302 -0.000003 3.531969 4 1 0 -0.197275 0.000004 0.370508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.610000 0.000000 3 H 4.253939 0.925264 0.000000 4 H 0.937060 2.679737 3.361255 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1020.0012066 3.8793176 3.8646195 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.1575442827 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002799 -0.000000 -0.003841 Rot= 1.000000 0.000000 -0.000308 -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) = -200.970119659 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000199598 -0.000000162 0.012783915 2 9 -0.000202876 0.000000020 -0.002132004 3 1 -0.000006532 0.000000000 0.000008370 4 1 0.000009811 0.000000142 -0.010660280 ------------------------------------------------------------------- Cartesian Forces: Max 0.012783915 RMS 0.004845072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007872129 RMS 0.003673355 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09626 R2 0.12808 0.28350 R3 -0.01156 -0.00871 0.58818 R4 -0.06119 -0.10439 -0.00889 0.08091 A1 0.00016 0.00917 0.00337 0.00317 0.01513 A2 -0.01155 -0.02312 -0.00353 0.01433 -0.00606 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01245 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00527 0.01929 0.29273 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99951232D-04 EMin= 3.76872614D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00781657 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.82191 -0.00494 0.00000 0.00000 0.00000 6.82191 R2 1.77079 -0.00787 0.00000 -0.01874 -0.01874 1.75205 R3 1.74849 -0.00000 0.00000 -0.00005 -0.00005 1.74845 R4 5.06397 0.00280 0.00000 0.01922 0.01922 5.08319 A1 2.28841 0.00002 0.00000 0.00722 0.00722 2.29563 A2 3.00161 0.00050 0.00000 -0.00311 -0.00311 2.99850 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005443 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.015904 0.001800 NO RMS Displacement 0.007815 0.001200 NO Predicted change in Energy=-1.000522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.195496 0.000017 -0.565045 2 9 0 0.173131 -0.000018 3.026085 3 1 0 0.944046 -0.000003 3.537705 4 1 0 -0.199362 0.000004 0.362092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.610000 0.000000 3 H 4.258064 0.925238 0.000000 4 H 0.927145 2.689908 3.375188 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1030.8711354 3.8780768 3.8635424 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.2035861817 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= 0.000037 -0.000000 0.002062 Rot= 1.000000 0.000000 -0.000353 -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) = -200.970220845 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000211685 -0.000000022 0.002076802 2 9 -0.000213276 0.000000019 -0.002079523 3 1 -0.000000045 0.000000000 0.000001944 4 1 0.000001636 0.000000003 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079523 RMS 0.000852830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396984 RMS 0.000645504 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3913D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09629 R2 0.12816 0.28368 R3 -0.01155 -0.00867 0.58818 R4 -0.06125 -0.10451 -0.00891 0.08098 A1 0.00019 0.00922 0.00337 0.00314 0.01513 A2 -0.01152 -0.02306 -0.00353 0.01431 -0.00607 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01244 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00526 0.01930 0.29303 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872626D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00035525 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 6.82191 -0.00140 -0.00000 0.00000 0.00000 6.82191 R2 1.75205 -0.00069 0.00000 -0.00000 -0.00000 1.75205 R3 1.74845 0.00000 0.00000 0.00000 0.00000 1.74845 R4 5.08319 -0.00069 -0.00000 -0.00011 -0.00011 5.08308 A1 2.29563 0.00000 -0.00000 0.00044 0.00044 2.29608 A2 2.99850 -0.00013 0.00000 0.00058 0.00058 2.99908 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-7.949916D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.61 -DE/DX = -0.0014 ! ! R2 R(1,4) 0.9271 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9252 -DE/DX = 0.0 ! ! R4 R(2,4) 2.6899 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 131.5301 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.8013 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797896 RMS(Int)= 0.00821785 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00821785 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821785 Iteration 1 RMS(Cart)= 0.00264062 RMS(Int)= 0.00271970 Iteration 2 RMS(Cart)= 0.00087394 RMS(Int)= 0.00300577 Iteration 3 RMS(Cart)= 0.00028924 RMS(Int)= 0.00320908 Iteration 4 RMS(Cart)= 0.00009573 RMS(Int)= 0.00328564 Iteration 5 RMS(Cart)= 0.00003168 RMS(Int)= 0.00331190 Iteration 6 RMS(Cart)= 0.00001049 RMS(Int)= 0.00332068 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332360 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332457 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.198765 0.000017 -0.577408 2 9 0 0.174702 -0.000018 3.033328 3 1 0 0.945358 -0.000003 3.545340 4 1 0 -0.198976 0.000004 0.359576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.630000 0.000000 3 H 4.278560 0.925238 0.000000 4 H 0.936985 2.699738 3.385054 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1033.6998006 3.8360687 3.8218857 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.0719596373 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.15D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002778 -0.000000 -0.003838 Rot= 1.000000 0.000000 -0.000304 -0.000000 Ang= -0.03 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) = -200.970041653 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000220384 -0.000000161 0.012739010 2 9 -0.000201310 0.000000019 -0.002079745 3 1 -0.000006452 0.000000000 0.000008215 4 1 -0.000012622 0.000000142 -0.010667479 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739010 RMS 0.004834703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007859389 RMS 0.003665512 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09629 R2 0.12816 0.28368 R3 -0.01155 -0.00867 0.58818 R4 -0.06125 -0.10451 -0.00891 0.08098 A1 0.00019 0.00922 0.00337 0.00314 0.01513 A2 -0.01152 -0.02306 -0.00353 0.01431 -0.00607 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01244 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00527 0.01929 0.29294 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00066624D-04 EMin= 3.76872610D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00783354 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85971 -0.00491 0.00000 0.00000 0.00000 6.85971 R2 1.77064 -0.00786 0.00000 -0.01874 -0.01874 1.75191 R3 1.74845 -0.00000 0.00000 -0.00005 -0.00005 1.74840 R4 5.10177 0.00282 0.00000 0.01921 0.01921 5.12098 A1 2.29608 0.00002 0.00000 0.00731 0.00731 2.30338 A2 3.00251 0.00050 0.00000 -0.00309 -0.00309 2.99942 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.003111 0.000300 NO Maximum Displacement 0.015908 0.001800 NO RMS Displacement 0.007832 0.001200 NO Predicted change in Energy=-1.001101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.199204 0.000017 -0.575910 2 9 0 0.177520 -0.000018 3.034488 3 1 0 0.945069 -0.000003 3.551101 4 1 0 -0.201066 0.000004 0.351158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.630000 0.000000 3 H 4.282708 0.925214 0.000000 4 H 0.927070 2.709905 3.399009 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1045.0496382 3.8348413 3.8208207 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.1181175059 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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-1704971/385788/Gau-747253.chk" B after Tr= 0.000055 -0.000000 0.002045 Rot= 1.000000 0.000000 -0.000355 -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) = -200.970142900 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000209869 -0.000000022 0.002026055 2 9 -0.000211442 0.000000018 -0.002028503 3 1 -0.000000050 0.000000000 0.000001968 4 1 0.000001623 0.000000003 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028503 RMS 0.000832090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362941 RMS 0.000629784 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3951D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09632 R2 0.12824 0.28385 R3 -0.01153 -0.00863 0.58818 R4 -0.06130 -0.10462 -0.00892 0.08105 A1 0.00021 0.00927 0.00337 0.00312 0.01513 A2 -0.01149 -0.02299 -0.00354 0.01428 -0.00607 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01243 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00526 0.01930 0.29323 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872622D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00035710 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 6.85971 -0.00136 0.00000 0.00000 0.00000 6.85971 R2 1.75191 -0.00067 -0.00000 -0.00000 -0.00000 1.75191 R3 1.74840 0.00000 -0.00000 0.00000 0.00000 1.74840 R4 5.12098 -0.00067 0.00000 -0.00011 -0.00011 5.12087 A1 2.30338 0.00000 0.00000 0.00045 0.00045 2.30383 A2 2.99942 -0.00012 -0.00000 0.00058 0.00058 3.00000 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-8.315282D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.63 -DE/DX = -0.0014 ! ! R2 R(1,4) 0.9271 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9252 -DE/DX = 0.0 ! ! R4 R(2,4) 2.7099 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 131.9741 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.8541 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797809 RMS(Int)= 0.00821810 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00821810 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821810 Iteration 1 RMS(Cart)= 0.00264049 RMS(Int)= 0.00271995 Iteration 2 RMS(Cart)= 0.00087395 RMS(Int)= 0.00300606 Iteration 3 RMS(Cart)= 0.00028926 RMS(Int)= 0.00320941 Iteration 4 RMS(Cart)= 0.00009574 RMS(Int)= 0.00328598 Iteration 5 RMS(Cart)= 0.00003169 RMS(Int)= 0.00331225 Iteration 6 RMS(Cart)= 0.00001049 RMS(Int)= 0.00332104 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332396 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332492 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.202480 0.000017 -0.588270 2 9 0 0.179098 -0.000018 3.041730 3 1 0 0.946382 -0.000003 3.558738 4 1 0 -0.200681 0.000004 0.348640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.650000 0.000000 3 H 4.303203 0.925214 0.000000 4 H 0.936911 2.719737 3.408883 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1047.9519575 3.7935348 3.7798519 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.9873545548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.19D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002759 -0.000000 -0.003837 Rot= 1.000000 0.000000 -0.000300 -0.000000 Ang= -0.03 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) = -200.969965566 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000241157 -0.000000160 0.012694378 2 9 -0.000199532 0.000000019 -0.002027915 3 1 -0.000006421 0.000000000 0.000008070 4 1 -0.000035204 0.000000141 -0.010674534 ------------------------------------------------------------------- Cartesian Forces: Max 0.012694378 RMS 0.004824457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846703 RMS 0.003657758 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09632 R2 0.12824 0.28385 R3 -0.01153 -0.00863 0.58818 R4 -0.06130 -0.10462 -0.00892 0.08105 A1 0.00021 0.00927 0.00337 0.00312 0.01513 A2 -0.01149 -0.02299 -0.00354 0.01428 -0.00607 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01243 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00527 0.01929 0.29313 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00185620D-04 EMin= 3.76872606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00785193 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.89750 -0.00487 0.00000 0.00000 0.00000 6.89750 R2 1.77051 -0.00785 0.00000 -0.01874 -0.01873 1.75177 R3 1.74840 -0.00000 0.00000 -0.00005 -0.00005 1.74836 R4 5.13956 0.00284 0.00000 0.01921 0.01921 5.15876 A1 2.30383 0.00002 0.00000 0.00739 0.00739 2.31122 A2 3.00342 0.00050 0.00000 -0.00307 -0.00307 3.00035 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.015914 0.001800 NO RMS Displacement 0.007850 0.001200 NO Predicted change in Energy=-1.001698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.202921 0.000017 -0.586779 2 9 0 0.181956 -0.000018 3.042872 3 1 0 0.946059 -0.000003 3.564526 4 1 0 -0.202775 0.000004 0.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.650000 0.000000 3 H 4.307376 0.925190 0.000000 4 H 0.926997 2.729900 3.422861 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1059.8127312 3.7923203 3.7787986 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.0336265162 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000074 -0.000000 0.002027 Rot= 1.000000 0.000000 -0.000357 -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) = -200.970066875 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000207927 -0.000000021 0.001975567 2 9 -0.000209355 0.000000018 -0.001977783 3 1 -0.000000139 0.000000000 0.000001979 4 1 0.000001567 0.000000003 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977783 RMS 0.000811458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329086 RMS 0.000614150 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3997D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09636 R2 0.12832 0.28403 R3 -0.01151 -0.00860 0.58818 R4 -0.06134 -0.10473 -0.00894 0.08111 A1 0.00024 0.00933 0.00337 0.00309 0.01513 A2 -0.01145 -0.02293 -0.00354 0.01425 -0.00608 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01242 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00526 0.01930 0.29341 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872618D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00036013 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 6.89750 -0.00133 0.00000 0.00000 0.00000 6.89750 R2 1.75177 -0.00065 -0.00000 -0.00000 -0.00000 1.75177 R3 1.74836 0.00000 -0.00000 0.00000 0.00000 1.74836 R4 5.15876 -0.00066 0.00000 -0.00011 -0.00011 5.15866 A1 2.31122 0.00000 0.00000 0.00045 0.00045 2.31167 A2 3.00035 -0.00012 -0.00000 0.00059 0.00059 3.00093 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-8.766562D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.65 -DE/DX = -0.0013 ! ! R2 R(1,4) 0.927 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9252 -DE/DX = 0.0 ! ! R4 R(2,4) 2.7299 -DE/DX = -0.0007 ! ! A1 A(3,2,4) 132.4231 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.9072 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797721 RMS(Int)= 0.00821836 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00821836 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821836 Iteration 1 RMS(Cart)= 0.00264036 RMS(Int)= 0.00272021 Iteration 2 RMS(Cart)= 0.00087396 RMS(Int)= 0.00300635 Iteration 3 RMS(Cart)= 0.00028929 RMS(Int)= 0.00320973 Iteration 4 RMS(Cart)= 0.00009576 RMS(Int)= 0.00328633 Iteration 5 RMS(Cart)= 0.00003170 RMS(Int)= 0.00331260 Iteration 6 RMS(Cart)= 0.00001049 RMS(Int)= 0.00332139 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332432 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332528 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.206204 0.000017 -0.599135 2 9 0 0.183541 -0.000018 3.050111 3 1 0 0.947372 -0.000003 3.572164 4 1 0 -0.202390 0.000005 0.337696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.670000 0.000000 3 H 4.327872 0.925190 0.000000 4 H 0.936839 2.739733 3.432745 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1062.7991495 3.7516995 3.7385025 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.9037120364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002741 -0.000000 -0.003836 Rot= 1.000000 0.000000 -0.000296 -0.000000 Ang= -0.03 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) = -200.969891389 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000261888 -0.000000159 0.012649893 2 9 -0.000197611 0.000000018 -0.001976464 3 1 -0.000006360 0.000000000 0.000008002 4 1 -0.000057917 0.000000140 -0.010681432 ------------------------------------------------------------------- Cartesian Forces: Max 0.012649893 RMS 0.004814304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007834029 RMS 0.003650068 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09636 R2 0.12832 0.28403 R3 -0.01151 -0.00860 0.58818 R4 -0.06134 -0.10473 -0.00894 0.08111 A1 0.00024 0.00933 0.00337 0.00309 0.01513 A2 -0.01145 -0.02293 -0.00354 0.01425 -0.00608 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01242 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00528 0.01928 0.29332 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00307755D-04 EMin= 3.76872602D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787348 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93529 -0.00484 0.00000 0.00000 0.00000 6.93529 R2 1.77037 -0.00783 0.00000 -0.01873 -0.01873 1.75164 R3 1.74836 -0.00000 0.00000 -0.00004 -0.00004 1.74831 R4 5.17734 0.00286 0.00000 0.01920 0.01920 5.19655 A1 2.31167 0.00002 0.00000 0.00749 0.00749 2.31916 A2 3.00433 0.00050 0.00000 -0.00305 -0.00305 3.00128 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005451 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.015922 0.001800 NO RMS Displacement 0.007871 0.001200 NO Predicted change in Energy=-1.002310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.206647 0.000017 -0.597652 2 9 0 0.186441 -0.000018 3.051235 3 1 0 0.947013 -0.000003 3.577983 4 1 0 -0.204488 0.000005 0.329271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.670000 0.000000 3 H 4.332074 0.925167 0.000000 4 H 0.926926 2.749894 3.446751 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1075.2168949 3.7504970 3.7374603 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.9500951856 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.12D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000093 0.000000 0.002008 Rot= 1.000000 0.000000 -0.000360 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) = -200.969992763 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000205856 -0.000000020 0.001925226 2 9 -0.000207131 0.000000017 -0.001927375 3 1 -0.000000198 0.000000000 0.000002063 4 1 0.000001473 0.000000003 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927375 RMS 0.000790915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295355 RMS 0.000598573 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4055D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09640 R2 0.12840 0.28421 R3 -0.01149 -0.00856 0.58818 R4 -0.06139 -0.10483 -0.00896 0.08117 A1 0.00027 0.00939 0.00337 0.00306 0.01513 A2 -0.01142 -0.02287 -0.00354 0.01422 -0.00608 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01241 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00527 0.01929 0.29360 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872615D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00036507 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 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 6.93529 -0.00130 0.00000 0.00000 0.00000 6.93529 R2 1.75164 -0.00064 -0.00000 -0.00000 -0.00000 1.75163 R3 1.74831 0.00000 -0.00000 0.00000 0.00000 1.74831 R4 5.19655 -0.00064 0.00000 -0.00011 -0.00011 5.19644 A1 2.31916 0.00000 0.00000 0.00047 0.00047 2.31963 A2 3.00128 -0.00011 -0.00000 0.00059 0.00059 3.00186 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-9.383322D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.67 -DE/DX = -0.0013 ! ! R2 R(1,4) 0.9269 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9252 -DE/DX = 0.0 ! ! R4 R(2,4) 2.7499 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 132.8782 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 171.9605 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797633 RMS(Int)= 0.00821861 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00821861 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821861 Iteration 1 RMS(Cart)= 0.00264023 RMS(Int)= 0.00272046 Iteration 2 RMS(Cart)= 0.00087397 RMS(Int)= 0.00300664 Iteration 3 RMS(Cart)= 0.00028931 RMS(Int)= 0.00321006 Iteration 4 RMS(Cart)= 0.00009577 RMS(Int)= 0.00328668 Iteration 5 RMS(Cart)= 0.00003170 RMS(Int)= 0.00331296 Iteration 6 RMS(Cart)= 0.00001049 RMS(Int)= 0.00332176 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00332468 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332565 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.209938 0.000017 -0.610005 2 9 0 0.188036 -0.000018 3.058471 3 1 0 0.948326 -0.000003 3.585626 4 1 0 -0.204105 0.000005 0.326745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.690000 0.000000 3 H 4.352574 0.925167 0.000000 4 H 0.936769 2.759728 3.456646 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1078.3011580 3.7105466 3.6978220 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.8210134348 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002722 -0.000000 -0.003837 Rot= 1.000000 0.000000 -0.000293 -0.000000 Ang= -0.03 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) = -200.969819117 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000282580 -0.000000158 0.012605489 2 9 -0.000195522 0.000000018 -0.001925337 3 1 -0.000006306 0.000000000 0.000007973 4 1 -0.000080752 0.000000140 -0.010688125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605489 RMS 0.004804217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007821330 RMS 0.003642425 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09640 R2 0.12840 0.28421 R3 -0.01149 -0.00856 0.58818 R4 -0.06139 -0.10483 -0.00896 0.08117 A1 0.00027 0.00939 0.00337 0.00306 0.01513 A2 -0.01142 -0.02287 -0.00354 0.01422 -0.00608 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01241 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00528 0.01928 0.29350 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00429793D-04 EMin= 3.76872598D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00789950 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.97309 -0.00481 0.00000 0.00000 0.00000 6.97309 R2 1.77024 -0.00782 0.00000 -0.01873 -0.01873 1.75150 R3 1.74831 -0.00000 0.00000 -0.00004 -0.00004 1.74827 R4 5.21513 0.00288 0.00000 0.01919 0.01920 5.23432 A1 2.31963 0.00002 0.00000 0.00760 0.00760 2.32723 A2 3.00524 0.00050 0.00000 -0.00303 -0.00303 3.00221 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005453 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.015934 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-1.002923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.210386 0.000017 -0.608533 2 9 0 0.190984 -0.000018 3.059573 3 1 0 0.947928 -0.000003 3.591483 4 1 0 -0.206207 0.000005 0.318313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.690000 0.000000 3 H 4.356814 0.925144 0.000000 4 H 0.926856 2.769885 3.470687 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1091.3371551 3.7093548 3.6967897 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.8675038215 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.16D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000110 0.000000 0.001985 Rot= 1.000000 0.000000 -0.000363 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) = -200.969920554 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000203651 -0.000000020 0.001875073 2 9 -0.000204762 0.000000017 -0.001877275 3 1 -0.000000264 0.000000000 0.000002171 4 1 0.000001375 0.000000003 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877275 RMS 0.000770469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261776 RMS 0.000583066 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4126D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09643 R2 0.12848 0.28439 R3 -0.01147 -0.00853 0.58818 R4 -0.06144 -0.10493 -0.00898 0.08123 A1 0.00030 0.00945 0.00337 0.00303 0.01513 A2 -0.01139 -0.02280 -0.00355 0.01419 -0.00609 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01239 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00527 0.01929 0.29379 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872611D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00037219 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 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 6.97309 -0.00126 0.00000 0.00000 0.00000 6.97309 R2 1.75150 -0.00062 -0.00000 -0.00000 -0.00000 1.75150 R3 1.74827 0.00000 -0.00000 0.00000 0.00000 1.74827 R4 5.23432 -0.00062 0.00000 -0.00011 -0.00011 5.23422 A1 2.32723 0.00000 0.00000 0.00048 0.00048 2.32771 A2 3.00221 -0.00011 -0.00000 0.00059 0.00059 3.00280 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.020889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.69 -DE/DX = -0.0013 ! ! R2 R(1,4) 0.9269 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9251 -DE/DX = 0.0 ! ! R4 R(2,4) 2.7699 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 133.3404 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.0139 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797544 RMS(Int)= 0.00821888 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00821888 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821888 Iteration 1 RMS(Cart)= 0.00264010 RMS(Int)= 0.00272072 Iteration 2 RMS(Cart)= 0.00087398 RMS(Int)= 0.00300693 Iteration 3 RMS(Cart)= 0.00028933 RMS(Int)= 0.00321040 Iteration 4 RMS(Cart)= 0.00009578 RMS(Int)= 0.00328703 Iteration 5 RMS(Cart)= 0.00003171 RMS(Int)= 0.00331332 Iteration 6 RMS(Cart)= 0.00001050 RMS(Int)= 0.00332212 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332505 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332602 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.213687 0.000017 -0.620883 2 9 0 0.192590 -0.000018 3.066804 3 1 0 0.949240 -0.000003 3.599132 4 1 0 -0.205824 0.000005 0.315784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.710000 0.000000 3 H 4.377320 0.925145 0.000000 4 H 0.936700 2.779721 3.480596 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1094.5337375 3.6700598 3.6577949 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.7392398797 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.31D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002706 -0.000000 -0.003838 Rot= 1.000000 0.000000 -0.000290 -0.000000 Ang= -0.03 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) = -200.969748738 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000303293 -0.000000157 0.012561235 2 9 -0.000193310 0.000000017 -0.001874621 3 1 -0.000006252 0.000000000 0.000007964 4 1 -0.000103731 0.000000140 -0.010694578 ------------------------------------------------------------------- Cartesian Forces: Max 0.012561235 RMS 0.004794207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007808617 RMS 0.003634837 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09643 R2 0.12848 0.28439 R3 -0.01147 -0.00853 0.58818 R4 -0.06144 -0.10493 -0.00898 0.08123 A1 0.00030 0.00945 0.00337 0.00303 0.01513 A2 -0.01139 -0.02280 -0.00355 0.01419 -0.00609 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01239 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00528 0.01927 0.29369 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00548090D-04 EMin= 3.76872594D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00793005 RMS(Int)= 0.00001471 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 7.01088 -0.00478 0.00000 0.00000 0.00000 7.01088 R2 1.77011 -0.00781 0.00000 -0.01873 -0.01873 1.75137 R3 1.74827 -0.00000 0.00000 -0.00004 -0.00004 1.74823 R4 5.25291 0.00290 0.00000 0.01919 0.01919 5.27210 A1 2.32771 0.00002 0.00000 0.00773 0.00773 2.33544 A2 3.00616 0.00051 0.00000 -0.00301 -0.00301 3.00315 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 0.015949 0.001800 NO RMS Displacement 0.007928 0.001200 NO Predicted change in Energy=-1.003517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.214142 0.000017 -0.619423 2 9 0 0.195591 -0.000018 3.067882 3 1 0 0.948798 -0.000003 3.605034 4 1 0 -0.207928 0.000005 0.307344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.710000 0.000000 3 H 4.381605 0.925123 0.000000 4 H 0.926787 2.789875 3.494678 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1108.2586460 3.6688773 3.6567716 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.7858331031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.20D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000124 0.000000 0.001958 Rot= 1.000000 0.000000 -0.000368 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) = -200.969850236 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000201314 -0.000000020 0.001825313 2 9 -0.000202303 0.000000016 -0.001827640 3 1 -0.000000328 0.000000000 0.000002275 4 1 0.000001317 0.000000003 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827640 RMS 0.000750194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228480 RMS 0.000567689 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4209D-02 Trust test= 1.01D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09646 R2 0.12856 0.28458 R3 -0.01145 -0.00849 0.58818 R4 -0.06148 -0.10504 -0.00900 0.08128 A1 0.00034 0.00953 0.00337 0.00299 0.01513 A2 -0.01136 -0.02274 -0.00355 0.01416 -0.00610 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01238 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00527 0.01928 0.29397 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872607D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00038173 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 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 7.01088 -0.00123 0.00000 0.00000 0.00000 7.01088 R2 1.75137 -0.00060 -0.00000 -0.00000 -0.00000 1.75137 R3 1.74823 0.00000 -0.00000 0.00000 0.00000 1.74823 R4 5.27210 -0.00061 0.00000 -0.00011 -0.00011 5.27199 A1 2.33544 0.00000 0.00000 0.00050 0.00050 2.33594 A2 3.00315 -0.00011 -0.00000 0.00060 0.00060 3.00375 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.126615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.71 -DE/DX = -0.0012 ! ! R2 R(1,4) 0.9268 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9251 -DE/DX = 0.0 ! ! R4 R(2,4) 2.7899 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 133.8109 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.0679 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797453 RMS(Int)= 0.00821915 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00821915 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821915 Iteration 1 RMS(Cart)= 0.00263997 RMS(Int)= 0.00272099 Iteration 2 RMS(Cart)= 0.00087400 RMS(Int)= 0.00300724 Iteration 3 RMS(Cart)= 0.00028935 RMS(Int)= 0.00321074 Iteration 4 RMS(Cart)= 0.00009580 RMS(Int)= 0.00328740 Iteration 5 RMS(Cart)= 0.00003172 RMS(Int)= 0.00331370 Iteration 6 RMS(Cart)= 0.00001050 RMS(Int)= 0.00332251 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332543 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332640 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.217454 0.000017 -0.631771 2 9 0 0.197208 -0.000018 3.075108 3 1 0 0.950108 -0.000003 3.612690 4 1 0 -0.207542 0.000005 0.304810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.730000 0.000000 3 H 4.402119 0.925123 0.000000 4 H 0.936633 2.799710 3.504601 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1111.5818111 3.6302234 3.6184063 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.6583726969 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.35D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002692 -0.000000 -0.003840 Rot= 1.000000 0.000000 -0.000288 -0.000000 Ang= -0.03 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) = -200.969680230 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000324141 -0.000000157 0.012517357 2 9 -0.000191042 0.000000016 -0.001824555 3 1 -0.000006189 0.000000000 0.000007940 4 1 -0.000126910 0.000000141 -0.010700742 ------------------------------------------------------------------- Cartesian Forces: Max 0.012517357 RMS 0.004784322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007795944 RMS 0.003627340 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09646 R2 0.12856 0.28458 R3 -0.01145 -0.00849 0.58818 R4 -0.06148 -0.10504 -0.00900 0.08128 A1 0.00034 0.00953 0.00337 0.00299 0.01513 A2 -0.01136 -0.02274 -0.00355 0.01416 -0.00610 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01238 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00529 0.01927 0.29388 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00658229D-04 EMin= 3.76872590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796393 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 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 7.04868 -0.00475 0.00000 0.00000 0.00000 7.04868 R2 1.76998 -0.00780 0.00000 -0.01873 -0.01873 1.75125 R3 1.74823 -0.00000 0.00000 -0.00004 -0.00004 1.74819 R4 5.29069 0.00292 0.00000 0.01918 0.01918 5.30987 A1 2.33594 0.00002 0.00000 0.00787 0.00787 2.34381 A2 3.00710 0.00051 0.00000 -0.00298 -0.00298 3.00412 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.003120 0.000300 NO Maximum Displacement 0.015967 0.001800 NO RMS Displacement 0.007961 0.001200 NO Predicted change in Energy=-1.004070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.217922 0.000017 -0.630323 2 9 0 0.200268 -0.000018 3.076160 3 1 0 0.949619 -0.000004 3.618640 4 1 0 -0.209647 0.000005 0.296360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.730000 0.000000 3 H 4.406455 0.925101 0.000000 4 H 0.926721 2.809860 3.518727 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1126.0685439 3.6290493 3.6173913 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.7050645460 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.23D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000135 0.000000 0.001929 Rot= 1.000000 0.000000 -0.000373 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) = -200.969781784 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000198863 -0.000000019 0.001776337 2 9 -0.000199831 0.000000015 -0.001778794 3 1 -0.000000381 0.000000000 0.000002339 4 1 0.000001349 0.000000004 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778794 RMS 0.000730238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195716 RMS 0.000552558 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4298D-02 Trust test= 1.01D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09649 R2 0.12864 0.28477 R3 -0.01144 -0.00845 0.58818 R4 -0.06153 -0.10514 -0.00901 0.08134 A1 0.00038 0.00961 0.00337 0.00295 0.01513 A2 -0.01132 -0.02267 -0.00355 0.01413 -0.00610 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01237 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00528 0.01928 0.29416 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872603D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00039404 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 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 7.04868 -0.00120 0.00000 0.00000 0.00000 7.04868 R2 1.75125 -0.00059 -0.00000 -0.00000 -0.00000 1.75125 R3 1.74819 0.00000 -0.00000 0.00000 0.00000 1.74819 R4 5.30987 -0.00059 0.00000 -0.00011 -0.00011 5.30976 A1 2.34381 0.00000 0.00000 0.00052 0.00052 2.34433 A2 3.00412 -0.00010 -0.00000 0.00062 0.00062 3.00474 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.257210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.73 -DE/DX = -0.0012 ! ! R2 R(1,4) 0.9267 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9251 -DE/DX = 0.0 ! ! R4 R(2,4) 2.8099 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 134.2905 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.1232 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797358 RMS(Int)= 0.00821943 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00821943 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821943 Iteration 1 RMS(Cart)= 0.00263984 RMS(Int)= 0.00272127 Iteration 2 RMS(Cart)= 0.00087401 RMS(Int)= 0.00300756 Iteration 3 RMS(Cart)= 0.00028938 RMS(Int)= 0.00321111 Iteration 4 RMS(Cart)= 0.00009581 RMS(Int)= 0.00328779 Iteration 5 RMS(Cart)= 0.00003172 RMS(Int)= 0.00331410 Iteration 6 RMS(Cart)= 0.00001050 RMS(Int)= 0.00332291 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332583 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332680 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.221248 0.000017 -0.642669 2 9 0 0.201895 -0.000018 3.083381 3 1 0 0.950927 -0.000004 3.626304 4 1 0 -0.209254 0.000005 0.293822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.750000 0.000000 3 H 4.426977 0.925102 0.000000 4 H 0.936568 2.819695 3.528662 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1129.5322429 3.5910228 3.5796423 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.5783940278 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.39D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002682 -0.000000 -0.003842 Rot= 1.000000 0.000000 -0.000285 -0.000000 Ang= -0.03 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) = -200.969613554 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000345307 -0.000000157 0.012474252 2 9 -0.000188798 0.000000016 -0.001775500 3 1 -0.000006107 0.000000000 0.000007869 4 1 -0.000150402 0.000000142 -0.010706620 ------------------------------------------------------------------- Cartesian Forces: Max 0.012474252 RMS 0.004774661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007783438 RMS 0.003620006 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09649 R2 0.12864 0.28477 R3 -0.01144 -0.00845 0.58818 R4 -0.06153 -0.10514 -0.00901 0.08134 A1 0.00038 0.00961 0.00337 0.00295 0.01513 A2 -0.01132 -0.02267 -0.00355 0.01413 -0.00610 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01237 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00529 0.01926 0.29407 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00757644D-04 EMin= 3.76872585D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00799870 RMS(Int)= 0.00001570 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08647 -0.00472 0.00000 0.00000 0.00000 7.08647 R2 1.76986 -0.00778 0.00000 -0.01873 -0.01873 1.75113 R3 1.74819 -0.00000 0.00000 -0.00004 -0.00004 1.74815 R4 5.32845 0.00294 0.00000 0.01917 0.01917 5.34762 A1 2.34433 0.00002 0.00000 0.00801 0.00801 2.35234 A2 3.00806 0.00051 0.00000 -0.00295 -0.00294 3.00512 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005460 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.015984 0.001800 NO RMS Displacement 0.007996 0.001200 NO Predicted change in Energy=-1.004570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.221731 0.000017 -0.641235 2 9 0 0.205016 -0.000018 3.084404 3 1 0 0.950389 -0.000004 3.632304 4 1 0 -0.211354 0.000005 0.285363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.750000 0.000000 3 H 4.431366 0.925081 0.000000 4 H 0.926656 2.829840 3.542832 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1144.8462720 3.5898568 3.5786354 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.6251812809 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000142 0.000000 0.001899 Rot= 1.000000 0.000000 -0.000379 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) = -200.969715158 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000196337 -0.000000019 0.001728667 2 9 -0.000197408 0.000000015 -0.001731092 3 1 -0.000000419 0.000000000 0.000002340 4 1 0.000001489 0.000000004 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731092 RMS 0.000710780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163785 RMS 0.000537812 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4385D-02 Trust test= 1.01D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09652 R2 0.12871 0.28495 R3 -0.01142 -0.00841 0.58818 R4 -0.06157 -0.10525 -0.00903 0.08140 A1 0.00041 0.00968 0.00337 0.00292 0.01513 A2 -0.01128 -0.02260 -0.00356 0.01409 -0.00611 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01235 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00528 0.01927 0.29435 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872598D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00040854 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 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 7.08647 -0.00116 0.00000 0.00000 0.00000 7.08647 R2 1.75113 -0.00057 -0.00000 -0.00000 -0.00000 1.75112 R3 1.74815 0.00000 -0.00000 0.00000 0.00000 1.74815 R4 5.34762 -0.00058 0.00000 -0.00012 -0.00011 5.34751 A1 2.35234 0.00000 0.00000 0.00053 0.00053 2.35288 A2 3.00512 -0.00010 -0.00000 0.00065 0.00065 3.00577 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.408198D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.75 -DE/DX = -0.0012 ! ! R2 R(1,4) 0.9267 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9251 -DE/DX = 0.0 ! ! R4 R(2,4) 2.8298 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 134.7794 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.1806 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797258 RMS(Int)= 0.00821973 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00821973 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00821973 Iteration 1 RMS(Cart)= 0.00263970 RMS(Int)= 0.00272158 Iteration 2 RMS(Cart)= 0.00087403 RMS(Int)= 0.00300791 Iteration 3 RMS(Cart)= 0.00028941 RMS(Int)= 0.00321150 Iteration 4 RMS(Cart)= 0.00009583 RMS(Int)= 0.00328821 Iteration 5 RMS(Cart)= 0.00003173 RMS(Int)= 0.00331453 Iteration 6 RMS(Cart)= 0.00001051 RMS(Int)= 0.00332334 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332627 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332724 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.225075 0.000017 -0.653578 2 9 0 0.206654 -0.000018 3.091620 3 1 0 0.951693 -0.000004 3.639974 4 1 0 -0.210952 0.000005 0.282821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.770000 0.000000 3 H 4.451895 0.925081 0.000000 4 H 0.936505 2.839674 3.552777 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1148.4614341 3.5524445 3.5414898 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.4992880085 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.42D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002676 -0.000000 -0.003844 Rot= 1.000000 0.000000 -0.000283 -0.000000 Ang= -0.03 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) = -200.969548657 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000366999 -0.000000157 0.012432329 2 9 -0.000186607 0.000000015 -0.001727709 3 1 -0.000006009 0.000000000 0.000007737 4 1 -0.000174383 0.000000142 -0.010712357 ------------------------------------------------------------------- Cartesian Forces: Max 0.012432329 RMS 0.004765347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007771270 RMS 0.003612926 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09652 R2 0.12871 0.28495 R3 -0.01142 -0.00841 0.58818 R4 -0.06157 -0.10525 -0.00903 0.08140 A1 0.00041 0.00968 0.00337 0.00292 0.01513 A2 -0.01128 -0.02260 -0.00356 0.01409 -0.00611 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01235 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00529 0.01926 0.29425 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00852676D-04 EMin= 3.76872581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00803162 RMS(Int)= 0.00001622 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12427 -0.00469 0.00000 0.00000 0.00000 7.12427 R2 1.76974 -0.00777 0.00000 -0.01873 -0.01873 1.75101 R3 1.74815 -0.00000 0.00000 -0.00004 -0.00004 1.74811 R4 5.36621 0.00296 0.00000 0.01916 0.01916 5.38536 A1 2.35288 0.00002 0.00000 0.00815 0.00815 2.36103 A2 3.00908 0.00051 0.00000 -0.00290 -0.00290 3.00617 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.015999 0.001800 NO RMS Displacement 0.008029 0.001200 NO Predicted change in Energy=-1.005048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.225574 0.000017 -0.652155 2 9 0 0.209834 -0.000018 3.092617 3 1 0 0.951104 -0.000004 3.646021 4 1 0 -0.213046 0.000005 0.274354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.770000 0.000000 3 H 4.456332 0.925061 0.000000 4 H 0.926595 2.849812 3.566985 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1164.6499791 3.5512873 3.5404916 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.5461698342 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.30D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000148 0.000000 0.001871 Rot= 1.000000 0.000000 -0.000384 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) = -200.969650311 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000193786 -0.000000019 0.001682531 2 9 -0.000195015 0.000000014 -0.001684624 3 1 -0.000000450 0.000000001 0.000002295 4 1 0.000001678 0.000000004 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684624 RMS 0.000691885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132787 RMS 0.000523498 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4467D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09655 R2 0.12878 0.28512 R3 -0.01140 -0.00838 0.58818 R4 -0.06162 -0.10535 -0.00905 0.08146 A1 0.00045 0.00976 0.00337 0.00288 0.01513 A2 -0.01124 -0.02251 -0.00356 0.01405 -0.00612 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01234 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00528 0.01927 0.29452 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872593D-03 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00042313 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 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 7.12427 -0.00113 0.00000 0.00000 0.00000 7.12427 R2 1.75101 -0.00056 -0.00000 -0.00000 -0.00000 1.75101 R3 1.74811 0.00000 -0.00000 0.00000 0.00000 1.74811 R4 5.38536 -0.00056 0.00000 -0.00012 -0.00012 5.38525 A1 2.36103 0.00000 0.00000 0.00054 0.00055 2.36158 A2 3.00617 -0.00010 -0.00000 0.00068 0.00068 3.00686 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.564028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.77 -DE/DX = -0.0011 ! ! R2 R(1,4) 0.9266 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9251 -DE/DX = 0.0 ! ! R4 R(2,4) 2.8498 -DE/DX = -0.0006 ! ! A1 A(3,2,4) 135.2772 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.2411 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797152 RMS(Int)= 0.00822006 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00822006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822006 Iteration 1 RMS(Cart)= 0.00263956 RMS(Int)= 0.00272191 Iteration 2 RMS(Cart)= 0.00087406 RMS(Int)= 0.00300828 Iteration 3 RMS(Cart)= 0.00028944 RMS(Int)= 0.00321193 Iteration 4 RMS(Cart)= 0.00009585 RMS(Int)= 0.00328866 Iteration 5 RMS(Cart)= 0.00003174 RMS(Int)= 0.00331499 Iteration 6 RMS(Cart)= 0.00001051 RMS(Int)= 0.00332380 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332673 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332770 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.228936 0.000017 -0.664495 2 9 0 0.211481 -0.000018 3.099828 3 1 0 0.952405 -0.000004 3.653696 4 1 0 -0.212632 0.000005 0.271808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.790000 0.000000 3 H 4.476867 0.925061 0.000000 4 H 0.936445 2.859645 3.576937 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1168.4218818 3.5144764 3.5039369 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.4210420012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.46D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002671 -0.000000 -0.003844 Rot= 1.000000 0.000000 -0.000281 -0.000000 Ang= -0.03 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) = -200.969485487 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000389303 -0.000000157 0.012391645 2 9 -0.000184417 0.000000014 -0.001681103 3 1 -0.000005910 0.000000000 0.000007576 4 1 -0.000198976 0.000000142 -0.010718117 ------------------------------------------------------------------- Cartesian Forces: Max 0.012391645 RMS 0.004756419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007759512 RMS 0.003606125 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09655 R2 0.12878 0.28512 R3 -0.01140 -0.00838 0.58818 R4 -0.06162 -0.10535 -0.00905 0.08146 A1 0.00045 0.00976 0.00337 0.00288 0.01513 A2 -0.01124 -0.02251 -0.00356 0.01405 -0.00612 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01234 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00530 0.01925 0.29442 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00955288D-04 EMin= 3.76872575D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00806192 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.16206 -0.00466 0.00000 0.00000 0.00000 7.16206 R2 1.76962 -0.00776 0.00000 -0.01873 -0.01873 1.75090 R3 1.74811 -0.00000 0.00000 -0.00004 -0.00004 1.74808 R4 5.40395 0.00297 0.00000 0.01915 0.01915 5.42310 A1 2.36158 0.00002 0.00000 0.00829 0.00829 2.36986 A2 3.01014 0.00051 0.00000 -0.00286 -0.00286 3.00728 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005464 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.016011 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-1.005563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.229447 0.000017 -0.663082 2 9 0 0.214720 -0.000018 3.100800 3 1 0 0.951768 -0.000004 3.659784 4 1 0 -0.214721 0.000005 0.263335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.790000 0.000000 3 H 4.481343 0.925041 0.000000 4 H 0.926535 2.869778 3.591178 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1185.5207260 3.5133291 3.5029480 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.4680199093 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.34D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000158 0.000000 0.001846 Rot= 1.000000 0.000000 -0.000390 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) = -200.969587196 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000191227 -0.000000018 0.001637553 2 9 -0.000192589 0.000000013 -0.001639215 3 1 -0.000000482 0.000000001 0.000002252 4 1 0.000001844 0.000000004 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639215 RMS 0.000673441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102528 RMS 0.000509525 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4548D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09658 R2 0.12885 0.28528 R3 -0.01138 -0.00834 0.58818 R4 -0.06166 -0.10545 -0.00907 0.08152 A1 0.00049 0.00983 0.00337 0.00284 0.01513 A2 -0.01119 -0.02241 -0.00356 0.01401 -0.00612 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01232 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00529 0.01927 0.29467 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872588D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00043662 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 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 7.16206 -0.00110 0.00000 0.00000 0.00000 7.16206 R2 1.75090 -0.00054 -0.00000 -0.00000 -0.00000 1.75089 R3 1.74808 0.00000 -0.00000 0.00000 0.00000 1.74808 R4 5.42310 -0.00055 0.00000 -0.00013 -0.00012 5.42297 A1 2.36986 0.00000 0.00000 0.00055 0.00056 2.37042 A2 3.00728 -0.00009 -0.00000 0.00071 0.00071 3.00799 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-1.714888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.79 -DE/DX = -0.0011 ! ! R2 R(1,4) 0.9265 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.8698 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 135.7832 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.3045 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00797041 RMS(Int)= 0.00822041 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00822041 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822041 Iteration 1 RMS(Cart)= 0.00263942 RMS(Int)= 0.00272226 Iteration 2 RMS(Cart)= 0.00087408 RMS(Int)= 0.00300868 Iteration 3 RMS(Cart)= 0.00028947 RMS(Int)= 0.00321238 Iteration 4 RMS(Cart)= 0.00009587 RMS(Int)= 0.00328913 Iteration 5 RMS(Cart)= 0.00003175 RMS(Int)= 0.00331547 Iteration 6 RMS(Cart)= 0.00001051 RMS(Int)= 0.00332430 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332723 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332820 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.232826 0.000017 -0.675419 2 9 0 0.216376 -0.000018 3.108008 3 1 0 0.953066 -0.000004 3.667463 4 1 0 -0.214297 0.000005 0.260785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.810000 0.000000 3 H 4.501884 0.925042 0.000000 4 H 0.936387 2.879611 3.601138 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1189.4545830 3.4771070 3.4669720 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.3436449918 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002665 -0.000000 -0.003845 Rot= 1.000000 0.000000 -0.000279 -0.000000 Ang= -0.03 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) = -200.969424011 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000412145 -0.000000156 0.012351935 2 9 -0.000182162 0.000000014 -0.001635464 3 1 -0.000005822 0.000000000 0.000007428 4 1 -0.000224161 0.000000142 -0.010723899 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351935 RMS 0.004747810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007748082 RMS 0.003599555 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09658 R2 0.12885 0.28528 R3 -0.01138 -0.00834 0.58818 R4 -0.06166 -0.10545 -0.00907 0.08152 A1 0.00049 0.00983 0.00337 0.00284 0.01513 A2 -0.01119 -0.02241 -0.00356 0.01401 -0.00612 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01232 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00530 0.01925 0.29457 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01069138D-04 EMin= 3.76872569D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00809113 RMS(Int)= 0.00001722 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00463 0.00000 0.00000 0.00000 7.19986 R2 1.76951 -0.00775 0.00000 -0.01873 -0.01873 1.75079 R3 1.74808 -0.00000 0.00000 -0.00004 -0.00004 1.74804 R4 5.44168 0.00299 0.00000 0.01914 0.01914 5.46082 A1 2.37042 0.00002 0.00000 0.00841 0.00841 2.37883 A2 3.01126 0.00051 0.00000 -0.00283 -0.00283 3.00843 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.016021 0.001800 NO RMS Displacement 0.008088 0.001200 NO Predicted change in Energy=-1.006135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.233348 0.000017 -0.674014 2 9 0 0.219672 -0.000018 3.108957 3 1 0 0.952379 -0.000004 3.673588 4 1 0 -0.216383 0.000005 0.252307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.810000 0.000000 3 H 4.506394 0.925023 0.000000 4 H 0.926477 2.889739 3.615407 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1207.5109927 3.4759702 3.4659929 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.3907203735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000172 0.000000 0.001824 Rot= 1.000000 0.000000 -0.000394 0.000000 Ang= 0.05 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) = -200.969525781 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000188654 -0.000000018 0.001593302 2 9 -0.000190080 0.000000013 -0.001594640 3 1 -0.000000520 0.000000001 0.000002247 4 1 0.000001947 0.000000004 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594640 RMS 0.000655313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072776 RMS 0.000495787 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4634D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09662 R2 0.12893 0.28544 R3 -0.01137 -0.00831 0.58818 R4 -0.06171 -0.10555 -0.00908 0.08158 A1 0.00052 0.00990 0.00337 0.00281 0.01513 A2 -0.01114 -0.02230 -0.00356 0.01395 -0.00613 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01230 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00529 0.01926 0.29481 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872582D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00044907 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 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 7.19986 -0.00107 0.00000 0.00000 0.00000 7.19986 R2 1.75079 -0.00053 -0.00000 -0.00000 -0.00000 1.75078 R3 1.74804 0.00000 -0.00000 0.00000 0.00000 1.74804 R4 5.46082 -0.00053 0.00000 -0.00013 -0.00013 5.46069 A1 2.37883 0.00000 0.00000 0.00057 0.00057 2.37940 A2 3.00843 -0.00009 -0.00000 0.00074 0.00074 3.00916 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.860121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.81 -DE/DX = -0.0011 ! ! R2 R(1,4) 0.9265 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.8897 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 136.2971 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.3702 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796927 RMS(Int)= 0.00822078 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00822078 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822078 Iteration 1 RMS(Cart)= 0.00263928 RMS(Int)= 0.00272262 Iteration 2 RMS(Cart)= 0.00087411 RMS(Int)= 0.00300909 Iteration 3 RMS(Cart)= 0.00028951 RMS(Int)= 0.00321285 Iteration 4 RMS(Cart)= 0.00009589 RMS(Int)= 0.00328963 Iteration 5 RMS(Cart)= 0.00003176 RMS(Int)= 0.00331598 Iteration 6 RMS(Cart)= 0.00001052 RMS(Int)= 0.00332481 Iteration 7 RMS(Cart)= 0.00000348 RMS(Int)= 0.00332774 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332872 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.236741 0.000017 -0.686347 2 9 0 0.221338 -0.000018 3.116160 3 1 0 0.953674 -0.000004 3.681272 4 1 0 -0.215952 0.000005 0.249752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.830000 0.000000 3 H 4.526939 0.925023 0.000000 4 H 0.936330 2.899572 3.625376 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1211.6160383 3.4403244 3.4305835 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.2670851506 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002656 -0.000000 -0.003845 Rot= 1.000000 0.000000 -0.000277 -0.000000 Ang= -0.03 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) = -200.969364205 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000435403 -0.000000155 0.012312908 2 9 -0.000179805 0.000000013 -0.001590598 3 1 -0.000005749 0.000000000 0.000007319 4 1 -0.000249849 0.000000142 -0.010729629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012312908 RMS 0.004739436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007736868 RMS 0.003593152 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09662 R2 0.12893 0.28544 R3 -0.01137 -0.00831 0.58818 R4 -0.06171 -0.10555 -0.00908 0.08158 A1 0.00052 0.00990 0.00337 0.00281 0.01513 A2 -0.01114 -0.02230 -0.00356 0.01395 -0.00613 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01230 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00531 0.01925 0.29471 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01191570D-04 EMin= 3.76872563D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00812146 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.23765 -0.00460 0.00000 0.00000 0.00000 7.23765 R2 1.76941 -0.00774 0.00000 -0.01873 -0.01873 1.75068 R3 1.74804 -0.00000 0.00000 -0.00004 -0.00004 1.74800 R4 5.47940 0.00301 0.00000 0.01913 0.01913 5.49853 A1 2.37940 0.00002 0.00000 0.00855 0.00855 2.38795 A2 3.01241 0.00051 0.00000 -0.00280 -0.00280 3.00961 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005467 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.016031 0.001800 NO RMS Displacement 0.008118 0.001200 NO Predicted change in Energy=-1.006750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.237273 0.000017 -0.684951 2 9 0 0.224693 -0.000018 3.117086 3 1 0 0.952936 -0.000004 3.687433 4 1 0 -0.218037 0.000005 0.241269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.830000 0.000000 3 H 4.531484 0.925004 0.000000 4 H 0.926420 2.909696 3.639674 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1230.7005589 3.4391982 3.4296141 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.3142579106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.40D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000188 0.000000 0.001801 Rot= 1.000000 0.000000 -0.000399 0.000000 Ang= 0.05 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) = -200.969466038 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000186049 -0.000000017 0.001549564 2 9 -0.000187468 0.000000012 -0.001550752 3 1 -0.000000569 0.000000001 0.000002286 4 1 0.000001989 0.000000004 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550752 RMS 0.000637426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043410 RMS 0.000482226 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D-01 8.4731D-02 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09665 R2 0.12900 0.28559 R3 -0.01135 -0.00828 0.58818 R4 -0.06175 -0.10564 -0.00910 0.08163 A1 0.00056 0.00998 0.00337 0.00277 0.01513 A2 -0.01108 -0.02219 -0.00357 0.01390 -0.00613 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01228 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00530 0.01926 0.29495 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872576D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00046104 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 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 7.23765 -0.00104 0.00000 0.00000 0.00000 7.23765 R2 1.75068 -0.00051 -0.00000 -0.00000 -0.00000 1.75068 R3 1.74800 0.00000 -0.00000 0.00000 0.00000 1.74801 R4 5.49853 -0.00052 0.00000 -0.00013 -0.00013 5.49840 A1 2.38795 0.00000 0.00000 0.00058 0.00058 2.38853 A2 3.00961 -0.00009 -0.00000 0.00076 0.00076 3.01036 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.004489D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.83 -DE/DX = -0.001 ! ! R2 R(1,4) 0.9264 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.9097 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 136.8194 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.4378 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796810 RMS(Int)= 0.00822115 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00822115 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822115 Iteration 1 RMS(Cart)= 0.00263913 RMS(Int)= 0.00272299 Iteration 2 RMS(Cart)= 0.00087414 RMS(Int)= 0.00300952 Iteration 3 RMS(Cart)= 0.00028954 RMS(Int)= 0.00321333 Iteration 4 RMS(Cart)= 0.00009591 RMS(Int)= 0.00329014 Iteration 5 RMS(Cart)= 0.00003177 RMS(Int)= 0.00331651 Iteration 6 RMS(Cart)= 0.00001052 RMS(Int)= 0.00332534 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00332828 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00332925 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00332957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.240679 0.000017 -0.697281 2 9 0 0.226370 -0.000018 3.124285 3 1 0 0.954228 -0.000004 3.695123 4 1 0 -0.217601 0.000005 0.238710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.850000 0.000000 3 H 4.552034 0.925005 0.000000 4 H 0.936275 2.919529 3.649654 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1234.9904046 3.4041166 3.3947593 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.1913491935 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002645 -0.000000 -0.003846 Rot= 1.000000 0.000000 -0.000274 -0.000000 Ang= -0.03 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) = -200.969306047 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000458991 -0.000000154 0.012274394 2 9 -0.000177346 0.000000013 -0.001546420 3 1 -0.000005689 0.000000000 0.000007250 4 1 -0.000275956 0.000000141 -0.010735224 ------------------------------------------------------------------- Cartesian Forces: Max 0.012274394 RMS 0.004731240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007725794 RMS 0.003586875 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09665 R2 0.12900 0.28559 R3 -0.01135 -0.00828 0.58818 R4 -0.06175 -0.10564 -0.00910 0.08163 A1 0.00056 0.00998 0.00337 0.00277 0.01513 A2 -0.01108 -0.02219 -0.00357 0.01390 -0.00613 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01228 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00531 0.01924 0.29485 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01317783D-04 EMin= 3.76872557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00815454 RMS(Int)= 0.00001834 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.27544 -0.00458 0.00000 0.00000 0.00000 7.27545 R2 1.76930 -0.00773 0.00000 -0.01873 -0.01873 1.75058 R3 1.74801 -0.00000 0.00000 -0.00003 -0.00003 1.74797 R4 5.51711 0.00303 0.00000 0.01913 0.01913 5.53624 A1 2.38853 0.00002 0.00000 0.00869 0.00869 2.39722 A2 3.01358 0.00051 0.00000 -0.00277 -0.00277 3.01081 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.016043 0.001800 NO RMS Displacement 0.008151 0.001200 NO Predicted change in Energy=-1.007384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.241221 0.000017 -0.695894 2 9 0 0.229789 -0.000018 3.125186 3 1 0 0.953436 -0.000005 3.701324 4 1 0 -0.219685 0.000005 0.230221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.850000 0.000000 3 H 4.556614 0.924987 0.000000 4 H 0.926364 2.929650 3.663983 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1255.1974263 3.4030003 3.3937993 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.2386177509 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.44D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000204 0.000000 0.001777 Rot= 1.000000 0.000000 -0.000405 0.000000 Ang= 0.05 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) = -200.969407946 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000183396 -0.000000017 0.001506336 2 9 -0.000184768 0.000000012 -0.001507513 3 1 -0.000000624 0.000000001 0.000002354 4 1 0.000001996 0.000000004 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507513 RMS 0.000619774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014420 RMS 0.000468840 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0454D-01 8.4840D-02 Trust test= 1.01D+00 RLast= 2.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09669 R2 0.12908 0.28574 R3 -0.01133 -0.00824 0.58818 R4 -0.06180 -0.10573 -0.00911 0.08168 A1 0.00060 0.01006 0.00337 0.00273 0.01513 A2 -0.01102 -0.02207 -0.00357 0.01385 -0.00614 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01226 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00530 0.01925 0.29508 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872570D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00047305 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 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 7.27545 -0.00101 0.00000 0.00000 0.00000 7.27545 R2 1.75058 -0.00050 -0.00000 -0.00000 -0.00000 1.75057 R3 1.74797 0.00000 -0.00000 0.00000 0.00000 1.74797 R4 5.53624 -0.00050 0.00000 -0.00013 -0.00013 5.53611 A1 2.39722 0.00000 0.00000 0.00060 0.00060 2.39782 A2 3.01081 -0.00008 -0.00000 0.00077 0.00077 3.01159 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-2.153436D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.85 -DE/DX = -0.001 ! ! R2 R(1,4) 0.9264 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.9297 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 137.3507 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.5068 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796691 RMS(Int)= 0.00822154 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00822154 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822154 Iteration 1 RMS(Cart)= 0.00263898 RMS(Int)= 0.00272338 Iteration 2 RMS(Cart)= 0.00087418 RMS(Int)= 0.00300996 Iteration 3 RMS(Cart)= 0.00028958 RMS(Int)= 0.00321383 Iteration 4 RMS(Cart)= 0.00009593 RMS(Int)= 0.00329067 Iteration 5 RMS(Cart)= 0.00003178 RMS(Int)= 0.00331705 Iteration 6 RMS(Cart)= 0.00001053 RMS(Int)= 0.00332588 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00332882 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00332980 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.244640 0.000017 -0.708220 2 9 0 0.231478 -0.000018 3.132380 3 1 0 0.954726 -0.000005 3.709020 4 1 0 -0.219244 0.000005 0.227657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.870000 0.000000 3 H 4.577170 0.924987 0.000000 4 H 0.936222 2.939484 3.673975 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1259.6878261 3.3684711 3.3594877 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.1164228736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002633 -0.000000 -0.003847 Rot= 1.000000 0.000000 -0.000272 -0.000000 Ang= -0.03 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) = -200.969249517 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000482882 -0.000000154 0.012236383 2 9 -0.000174817 0.000000012 -0.001502952 3 1 -0.000005633 0.000000000 0.000007202 4 1 -0.000302433 0.000000141 -0.010740633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012236383 RMS 0.004723209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007714845 RMS 0.003580716 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09669 R2 0.12908 0.28574 R3 -0.01133 -0.00824 0.58818 R4 -0.06180 -0.10573 -0.00911 0.08168 A1 0.00060 0.01006 0.00337 0.00273 0.01513 A2 -0.01102 -0.02207 -0.00357 0.01385 -0.00614 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01226 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00532 0.01924 0.29498 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01443509D-04 EMin= 3.76872550D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819072 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.31324 -0.00455 0.00000 0.00000 0.00000 7.31324 R2 1.76920 -0.00771 0.00000 -0.01873 -0.01873 1.75047 R3 1.74797 0.00000 0.00000 -0.00003 -0.00003 1.74794 R4 5.55482 0.00304 0.00000 0.01912 0.01912 5.57394 A1 2.39782 0.00002 0.00000 0.00884 0.00884 2.40667 A2 3.01478 0.00051 0.00000 -0.00274 -0.00274 3.01204 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005471 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.016057 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-1.008016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.245194 0.000017 -0.706842 2 9 0 0.234965 -0.000018 3.133255 3 1 0 0.953876 -0.000005 3.715264 4 1 0 -0.221327 0.000005 0.219161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.870000 0.000000 3 H 4.581789 0.924969 0.000000 4 H 0.926310 2.949601 3.688339 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1281.1280735 3.3673643 3.3585365 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.1637848960 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.47D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000219 0.000000 0.001751 Rot= 1.000000 0.000000 -0.000410 0.000000 Ang= 0.05 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) = -200.969351480 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000180692 -0.000000017 0.001463767 2 9 -0.000182026 0.000000011 -0.001465002 3 1 -0.000000677 0.000000001 0.000002422 4 1 0.000002011 0.000000004 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465002 RMS 0.000602401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985890 RMS 0.000455665 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0454D-01 8.4961D-02 Trust test= 1.01D+00 RLast= 2.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09672 R2 0.12915 0.28590 R3 -0.01132 -0.00821 0.58818 R4 -0.06184 -0.10582 -0.00913 0.08174 A1 0.00064 0.01015 0.00337 0.00269 0.01513 A2 -0.01096 -0.02195 -0.00357 0.01379 -0.00615 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01224 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00531 0.01925 0.29521 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872563D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00048533 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 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 7.31324 -0.00099 0.00000 0.00000 0.00000 7.31324 R2 1.75047 -0.00049 -0.00000 -0.00000 -0.00000 1.75047 R3 1.74794 0.00000 -0.00000 0.00000 0.00000 1.74794 R4 5.57394 -0.00049 0.00000 -0.00014 -0.00013 5.57381 A1 2.40667 0.00000 0.00000 0.00062 0.00062 2.40729 A2 3.01204 -0.00008 -0.00000 0.00079 0.00079 3.01283 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.309561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.87 -DE/DX = -0.001 ! ! R2 R(1,4) 0.9263 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.9496 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 137.8918 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.5772 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796570 RMS(Int)= 0.00822194 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00822194 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822194 Iteration 1 RMS(Cart)= 0.00263884 RMS(Int)= 0.00272377 Iteration 2 RMS(Cart)= 0.00087421 RMS(Int)= 0.00301041 Iteration 3 RMS(Cart)= 0.00028962 RMS(Int)= 0.00321433 Iteration 4 RMS(Cart)= 0.00009595 RMS(Int)= 0.00329121 Iteration 5 RMS(Cart)= 0.00003179 RMS(Int)= 0.00331760 Iteration 6 RMS(Cart)= 0.00001053 RMS(Int)= 0.00332644 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00332938 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333036 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.248626 0.000017 -0.719166 2 9 0 0.236665 -0.000018 3.140444 3 1 0 0.955162 -0.000005 3.722965 4 1 0 -0.220882 0.000005 0.216593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.890000 0.000000 3 H 4.602351 0.924970 0.000000 4 H 0.936170 2.959435 3.698341 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1285.8342401 3.3333761 3.3247571 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.0422918935 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.63D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002621 -0.000000 -0.003848 Rot= 1.000000 0.000000 -0.000269 -0.000000 Ang= -0.03 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) = -200.969194583 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000507108 -0.000000153 0.012199004 2 9 -0.000172279 0.000000012 -0.001460346 3 1 -0.000005568 0.000000000 0.000007144 4 1 -0.000329261 0.000000141 -0.010745802 ------------------------------------------------------------------- Cartesian Forces: Max 0.012199004 RMS 0.004715364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007704050 RMS 0.003574692 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09672 R2 0.12915 0.28590 R3 -0.01132 -0.00821 0.58818 R4 -0.06184 -0.10582 -0.00913 0.08174 A1 0.00064 0.01015 0.00337 0.00269 0.01513 A2 -0.01096 -0.02195 -0.00357 0.01379 -0.00615 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01224 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00532 0.01923 0.29512 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01564152D-04 EMin= 3.76872543D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822891 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.35103 -0.00453 0.00000 0.00000 0.00000 7.35103 R2 1.76910 -0.00770 0.00000 -0.01873 -0.01873 1.75037 R3 1.74794 0.00000 0.00000 -0.00003 -0.00003 1.74791 R4 5.59252 0.00306 0.00000 0.01911 0.01911 5.61163 A1 2.40729 0.00002 0.00000 0.00900 0.00900 2.41629 A2 3.01600 0.00051 0.00000 -0.00271 -0.00271 3.01330 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.016070 0.001800 NO RMS Displacement 0.008225 0.001200 NO Predicted change in Energy=-1.008623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.249194 0.000017 -0.717798 2 9 0 0.240224 -0.000018 3.141292 3 1 0 0.954252 -0.000005 3.729254 4 1 0 -0.222962 0.000005 0.208089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.890000 0.000000 3 H 4.607011 0.924952 0.000000 4 H 0.926258 2.969549 3.712740 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1308.6244322 3.3322783 3.3238146 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.0897449604 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.50D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000233 0.000000 0.001725 Rot= 1.000000 0.000000 -0.000417 0.000000 Ang= 0.05 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) = -200.969296608 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000177946 -0.000000016 0.001422156 2 9 -0.000179321 0.000000011 -0.001423475 3 1 -0.000000714 0.000000001 0.000002452 4 1 0.000002090 0.000000005 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423475 RMS 0.000585423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958019 RMS 0.000442795 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5089D-02 Trust test= 1.01D+00 RLast= 2.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09676 R2 0.12922 0.28605 R3 -0.01130 -0.00818 0.58818 R4 -0.06189 -0.10592 -0.00915 0.08179 A1 0.00068 0.01023 0.00337 0.00265 0.01513 A2 -0.01090 -0.02182 -0.00358 0.01373 -0.00616 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01222 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00531 0.01924 0.29535 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872556D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00049832 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 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 7.35103 -0.00096 0.00000 0.00000 0.00000 7.35103 R2 1.75037 -0.00047 -0.00000 -0.00000 -0.00000 1.75037 R3 1.74791 0.00000 -0.00000 0.00000 0.00000 1.74791 R4 5.61163 -0.00047 0.00000 -0.00014 -0.00013 5.61150 A1 2.41629 0.00000 0.00000 0.00063 0.00064 2.41692 A2 3.01330 -0.00008 -0.00000 0.00082 0.00082 3.01411 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.476427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.89 -DE/DX = -0.001 ! ! R2 R(1,4) 0.9263 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.925 -DE/DX = 0.0 ! ! R4 R(2,4) 2.9695 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 138.4431 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.6493 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796446 RMS(Int)= 0.00822235 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00822235 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822235 Iteration 1 RMS(Cart)= 0.00263869 RMS(Int)= 0.00272418 Iteration 2 RMS(Cart)= 0.00087425 RMS(Int)= 0.00301087 Iteration 3 RMS(Cart)= 0.00028966 RMS(Int)= 0.00321486 Iteration 4 RMS(Cart)= 0.00009597 RMS(Int)= 0.00329177 Iteration 5 RMS(Cart)= 0.00003180 RMS(Int)= 0.00331817 Iteration 6 RMS(Cart)= 0.00001054 RMS(Int)= 0.00332702 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00332996 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333093 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.252640 0.000017 -0.730117 2 9 0 0.241935 -0.000018 3.148477 3 1 0 0.955535 -0.000005 3.736960 4 1 0 -0.222511 0.000005 0.205517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.910000 0.000000 3 H 4.627577 0.924953 0.000000 4 H 0.936120 2.979383 3.722752 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1313.5599681 3.2988203 3.2905565 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.9689423319 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.66D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002611 -0.000000 -0.003848 Rot= 1.000000 0.000000 -0.000267 -0.000000 Ang= -0.03 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) = -200.969141202 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000531766 -0.000000153 0.012162593 2 9 -0.000169835 0.000000011 -0.001418963 3 1 -0.000005474 0.000000000 0.000007034 4 1 -0.000356457 0.000000141 -0.010750664 ------------------------------------------------------------------- Cartesian Forces: Max 0.012162593 RMS 0.004707774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007693494 RMS 0.003568854 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09676 R2 0.12922 0.28605 R3 -0.01130 -0.00818 0.58818 R4 -0.06189 -0.10592 -0.00915 0.08179 A1 0.00068 0.01023 0.00337 0.00265 0.01513 A2 -0.01090 -0.02182 -0.00358 0.01373 -0.00616 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01222 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00533 0.01923 0.29525 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01673430D-04 EMin= 3.76872536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00826634 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.38883 -0.00450 0.00000 0.00000 0.00000 7.38883 R2 1.76901 -0.00769 0.00000 -0.01873 -0.01873 1.75028 R3 1.74791 0.00000 0.00000 -0.00003 -0.00003 1.74788 R4 5.63022 0.00308 0.00000 0.01910 0.01910 5.64932 A1 2.41692 0.00002 0.00000 0.00916 0.00916 2.42609 A2 3.01726 0.00050 0.00000 -0.00266 -0.00266 3.01460 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005474 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 0.016083 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-1.009172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.253225 0.000017 -0.728758 2 9 0 0.245565 -0.000017 3.149297 3 1 0 0.954563 -0.000005 3.743291 4 1 0 -0.224585 0.000005 0.197007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.910000 0.000000 3 H 4.632275 0.924936 0.000000 4 H 0.926208 2.989491 3.737181 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1337.8095143 3.2977319 3.2896229 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 24.0164843117 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.53D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000245 0.000000 0.001699 Rot= 1.000000 0.000000 -0.000423 0.000000 Ang= 0.05 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) = -200.969243282 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000175191 -0.000000016 0.001382076 2 9 -0.000176753 0.000000010 -0.001383357 3 1 -0.000000723 0.000000001 0.000002403 4 1 0.000002285 0.000000005 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383357 RMS 0.000569046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931154 RMS 0.000430389 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5212D-02 Trust test= 1.01D+00 RLast= 2.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09679 R2 0.12929 0.28620 R3 -0.01128 -0.00814 0.58818 R4 -0.06193 -0.10601 -0.00916 0.08185 A1 0.00073 0.01031 0.00337 0.00261 0.01513 A2 -0.01083 -0.02169 -0.00358 0.01366 -0.00616 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01220 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00532 0.01924 0.29548 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872549D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00051247 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 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 7.38883 -0.00093 0.00000 0.00000 0.00000 7.38883 R2 1.75028 -0.00046 -0.00000 -0.00000 -0.00000 1.75027 R3 1.74788 0.00000 -0.00000 0.00000 0.00000 1.74788 R4 5.64932 -0.00046 0.00000 -0.00014 -0.00014 5.64918 A1 2.42609 0.00000 0.00000 0.00064 0.00065 2.42673 A2 3.01460 -0.00007 -0.00000 0.00085 0.00085 3.01544 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-2.660333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.91 -DE/DX = -0.0009 ! ! R2 R(1,4) 0.9262 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 2.9895 -DE/DX = -0.0005 ! ! A1 A(3,2,4) 139.0045 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.7236 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796317 RMS(Int)= 0.00822277 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00822277 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822277 Iteration 1 RMS(Cart)= 0.00263853 RMS(Int)= 0.00272461 Iteration 2 RMS(Cart)= 0.00087429 RMS(Int)= 0.00301136 Iteration 3 RMS(Cart)= 0.00028970 RMS(Int)= 0.00321541 Iteration 4 RMS(Cart)= 0.00009600 RMS(Int)= 0.00329235 Iteration 5 RMS(Cart)= 0.00003181 RMS(Int)= 0.00331877 Iteration 6 RMS(Cart)= 0.00001054 RMS(Int)= 0.00332762 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00333056 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333154 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.256687 0.000017 -0.741073 2 9 0 0.247286 -0.000018 3.156478 3 1 0 0.955842 -0.000005 3.751000 4 1 0 -0.224123 0.000005 0.194432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.930000 0.000000 3 H 4.652843 0.924936 0.000000 4 H 0.936072 2.999324 3.747198 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1342.9856519 3.2647933 3.2568759 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8963613621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.69D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002604 -0.000000 -0.003847 Rot= 1.000000 0.000000 -0.000265 -0.000000 Ang= -0.03 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) = -200.969089305 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000557037 -0.000000152 0.012127644 2 9 -0.000167560 0.000000011 -0.001379184 3 1 -0.000005348 0.000000000 0.000006840 4 1 -0.000384130 0.000000141 -0.010755301 ------------------------------------------------------------------- Cartesian Forces: Max 0.012127644 RMS 0.004700571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007683367 RMS 0.003563300 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09679 R2 0.12929 0.28620 R3 -0.01128 -0.00814 0.58818 R4 -0.06193 -0.10601 -0.00916 0.08185 A1 0.00073 0.01031 0.00337 0.00261 0.01513 A2 -0.01083 -0.02169 -0.00358 0.01366 -0.00616 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01220 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00533 0.01922 0.29538 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01772748D-04 EMin= 3.76872528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829920 RMS(Int)= 0.00002109 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42662 -0.00448 0.00000 0.00000 0.00000 7.42662 R2 1.76892 -0.00768 0.00000 -0.01873 -0.01873 1.75019 R3 1.74788 0.00000 0.00000 -0.00003 -0.00003 1.74785 R4 5.66790 0.00309 0.00000 0.01909 0.01909 5.68699 A1 2.42673 0.00002 0.00000 0.00931 0.00931 2.43604 A2 3.01856 0.00050 0.00000 -0.00261 -0.00261 3.01595 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005475 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.016090 0.001800 NO RMS Displacement 0.008294 0.001200 NO Predicted change in Energy=-1.009672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.257288 0.000017 -0.739720 2 9 0 0.250986 -0.000017 3.157273 3 1 0 0.954808 -0.000005 3.757366 4 1 0 -0.226187 0.000005 0.185917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.930000 0.000000 3 H 4.657570 0.924920 0.000000 4 H 0.926159 3.009427 3.761648 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1368.7785867 3.2637156 3.2559521 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.9439918528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.56D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000256 0.000000 0.001678 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= 0.05 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) = -200.969191436 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000172491 -0.000000016 0.001344014 2 9 -0.000174339 0.000000010 -0.001344899 3 1 -0.000000720 0.000000001 0.000002275 4 1 0.000002568 0.000000005 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344899 RMS 0.000553420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905542 RMS 0.000418563 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5319D-02 Trust test= 1.01D+00 RLast= 2.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09681 R2 0.12935 0.28633 R3 -0.01127 -0.00811 0.58818 R4 -0.06197 -0.10610 -0.00918 0.08191 A1 0.00076 0.01039 0.00337 0.00257 0.01513 A2 -0.01076 -0.02154 -0.00358 0.01359 -0.00617 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01217 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00532 0.01923 0.29559 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872541D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00052720 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.42662 -0.00091 0.00000 0.00000 0.00000 7.42662 R2 1.75019 -0.00045 -0.00000 -0.00000 -0.00001 1.75018 R3 1.74785 0.00000 -0.00000 0.00000 0.00000 1.74785 R4 5.68699 -0.00045 0.00000 -0.00015 -0.00014 5.68685 A1 2.43604 0.00000 0.00000 0.00065 0.00065 2.43669 A2 3.01595 -0.00007 -0.00000 0.00089 0.00089 3.01684 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.860425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.93 -DE/DX = -0.0009 ! ! R2 R(1,4) 0.9262 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 3.0094 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 139.5748 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.8011 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796183 RMS(Int)= 0.00822322 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00822322 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822322 Iteration 1 RMS(Cart)= 0.00263838 RMS(Int)= 0.00272505 Iteration 2 RMS(Cart)= 0.00087433 RMS(Int)= 0.00301187 Iteration 3 RMS(Cart)= 0.00028975 RMS(Int)= 0.00321599 Iteration 4 RMS(Cart)= 0.00009602 RMS(Int)= 0.00329296 Iteration 5 RMS(Cart)= 0.00003182 RMS(Int)= 0.00331940 Iteration 6 RMS(Cart)= 0.00001055 RMS(Int)= 0.00332826 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00333120 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333218 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.260768 0.000017 -0.752030 2 9 0 0.252714 -0.000017 3.164452 3 1 0 0.956085 -0.000005 3.765076 4 1 0 -0.225712 0.000005 0.183339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.950000 0.000000 3 H 4.678138 0.924921 0.000000 4 H 0.936026 3.019259 3.771668 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1374.2045487 3.2312862 3.2237060 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8245390015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.72D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002600 -0.000000 -0.003845 Rot= 1.000000 0.000000 -0.000263 -0.000000 Ang= -0.03 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) = -200.969038822 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000583074 -0.000000151 0.012094380 2 9 -0.000165408 0.000000010 -0.001341038 3 1 -0.000005219 0.000000000 0.000006592 4 1 -0.000412447 0.000000140 -0.010759934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012094380 RMS 0.004693844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007673811 RMS 0.003558094 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09681 R2 0.12935 0.28633 R3 -0.01127 -0.00811 0.58818 R4 -0.06197 -0.10610 -0.00918 0.08191 A1 0.00076 0.01039 0.00337 0.00257 0.01513 A2 -0.01076 -0.02154 -0.00358 0.01359 -0.00617 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01217 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00534 0.01922 0.29549 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01876419D-04 EMin= 3.76872520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00832588 RMS(Int)= 0.00002170 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.46442 -0.00445 0.00000 0.00000 0.00000 7.46442 R2 1.76883 -0.00767 0.00000 -0.01873 -0.01873 1.75010 R3 1.74785 0.00000 0.00000 -0.00003 -0.00003 1.74782 R4 5.70557 0.00311 0.00000 0.01908 0.01908 5.72465 A1 2.43669 0.00001 0.00000 0.00944 0.00944 2.44613 A2 3.01992 0.00050 0.00000 -0.00256 -0.00256 3.01736 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005476 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.016092 0.001800 NO RMS Displacement 0.008321 0.001200 NO Predicted change in Energy=-1.010193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.261383 0.000017 -0.750679 2 9 0 0.256477 -0.000017 3.165227 3 1 0 0.954991 -0.000005 3.771466 4 1 0 -0.227766 0.000005 0.174824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.950000 0.000000 3 H 4.682880 0.924905 0.000000 4 H 0.926114 3.029356 3.786126 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1401.6035568 3.2302205 3.2227931 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8722604670 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000269 0.000000 0.001661 Rot= 1.000000 0.000000 -0.000435 0.000000 Ang= 0.05 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) = -200.969141009 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000169879 -0.000000015 0.001307702 2 9 -0.000171999 0.000000010 -0.001307978 3 1 -0.000000728 0.000000001 0.000002143 4 1 0.000002847 0.000000005 -0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307978 RMS 0.000538466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881031 RMS 0.000407246 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5410D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09685 R2 0.12941 0.28644 R3 -0.01125 -0.00808 0.58818 R4 -0.06202 -0.10619 -0.00919 0.08197 A1 0.00080 0.01046 0.00337 0.00254 0.01513 A2 -0.01068 -0.02137 -0.00358 0.01351 -0.00617 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01214 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00533 0.01923 0.29568 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872532D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00054247 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.46442 -0.00088 0.00000 0.00000 0.00000 7.46442 R2 1.75010 -0.00044 -0.00001 -0.00000 -0.00001 1.75010 R3 1.74782 0.00000 -0.00000 0.00000 0.00000 1.74782 R4 5.72465 -0.00044 0.00001 -0.00015 -0.00015 5.72451 A1 2.44613 0.00000 0.00000 0.00065 0.00066 2.44679 A2 3.01736 -0.00007 -0.00000 0.00093 0.00093 3.01829 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.078490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.95 -DE/DX = -0.0009 ! ! R2 R(1,4) 0.9261 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 3.0294 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 140.1528 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.8821 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796044 RMS(Int)= 0.00822370 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00822370 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822370 Iteration 1 RMS(Cart)= 0.00263822 RMS(Int)= 0.00272553 Iteration 2 RMS(Cart)= 0.00087438 RMS(Int)= 0.00301240 Iteration 3 RMS(Cart)= 0.00028980 RMS(Int)= 0.00321660 Iteration 4 RMS(Cart)= 0.00009605 RMS(Int)= 0.00329361 Iteration 5 RMS(Cart)= 0.00003183 RMS(Int)= 0.00332006 Iteration 6 RMS(Cart)= 0.00001055 RMS(Int)= 0.00332892 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00333187 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333285 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.264881 0.000017 -0.762984 2 9 0 0.258214 -0.000017 3.172403 3 1 0 0.956265 -0.000005 3.779176 4 1 0 -0.227279 0.000006 0.172242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.970000 0.000000 3 H 4.703448 0.924905 0.000000 4 H 0.935982 3.039188 3.796149 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1407.2985762 3.1982899 3.1910378 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.7534674098 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.75D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002596 -0.000000 -0.003843 Rot= 1.000000 0.000000 -0.000261 -0.000000 Ang= -0.03 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) = -200.968989698 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000609864 -0.000000150 0.012062536 2 9 -0.000163277 0.000000010 -0.001304302 3 1 -0.000005120 0.000000000 0.000006361 4 1 -0.000441466 0.000000139 -0.010764596 ------------------------------------------------------------------- Cartesian Forces: Max 0.012062536 RMS 0.004687537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007664753 RMS 0.003553192 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09685 R2 0.12941 0.28644 R3 -0.01125 -0.00808 0.58818 R4 -0.06202 -0.10619 -0.00919 0.08197 A1 0.00080 0.01046 0.00337 0.00254 0.01513 A2 -0.01068 -0.02137 -0.00358 0.01351 -0.00617 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01214 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00534 0.01921 0.29558 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01992699D-04 EMin= 3.76872510D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00834893 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.50221 -0.00443 0.00000 0.00000 0.00000 7.50221 R2 1.76875 -0.00766 0.00000 -0.01873 -0.01873 1.75002 R3 1.74782 0.00000 0.00000 -0.00003 -0.00003 1.74779 R4 5.74323 0.00312 0.00000 0.01907 0.01907 5.76230 A1 2.44679 0.00001 0.00000 0.00955 0.00955 2.45634 A2 3.02135 0.00050 0.00000 -0.00252 -0.00252 3.01883 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.016090 0.001800 NO RMS Displacement 0.008344 0.001200 NO Predicted change in Energy=-1.010777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.265507 0.000017 -0.761634 2 9 0 0.262036 -0.000017 3.173159 3 1 0 0.955113 -0.000006 3.785585 4 1 0 -0.229323 0.000006 0.163728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.970000 0.000000 3 H 4.708197 0.924890 0.000000 4 H 0.926069 3.049280 3.810608 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1436.3894407 3.1972373 3.1901364 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.8012826693 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.61D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000284 0.000000 0.001649 Rot= 1.000000 0.000000 -0.000440 0.000000 Ang= 0.05 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) = -200.969091947 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000167351 -0.000000015 0.001272541 2 9 -0.000169647 0.000000009 -0.001272351 3 1 -0.000000764 0.000000001 0.000002084 4 1 0.000003060 0.000000005 -0.000002273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272541 RMS 0.000524011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857318 RMS 0.000396297 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5499D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09688 R2 0.12947 0.28654 R3 -0.01124 -0.00805 0.58818 R4 -0.06206 -0.10627 -0.00921 0.08202 A1 0.00083 0.01052 0.00337 0.00251 0.01513 A2 -0.01059 -0.02119 -0.00358 0.01343 -0.00618 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01212 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00533 0.01922 0.29575 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872523D-03 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00055974 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 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 7.50221 -0.00086 0.00000 0.00000 0.00000 7.50221 R2 1.75002 -0.00042 -0.00001 -0.00000 -0.00001 1.75001 R3 1.74779 0.00000 -0.00000 0.00000 0.00000 1.74779 R4 5.76230 -0.00042 0.00001 -0.00016 -0.00015 5.76215 A1 2.45634 0.00000 0.00000 0.00067 0.00067 2.45701 A2 3.01883 -0.00006 -0.00000 0.00097 0.00097 3.01980 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.328143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.97 -DE/DX = -0.0009 ! ! R2 R(1,4) 0.9261 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 3.0493 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 140.7379 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 172.9662 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795900 RMS(Int)= 0.00822419 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00822419 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822419 Iteration 1 RMS(Cart)= 0.00263806 RMS(Int)= 0.00272602 Iteration 2 RMS(Cart)= 0.00087443 RMS(Int)= 0.00301296 Iteration 3 RMS(Cart)= 0.00028985 RMS(Int)= 0.00321723 Iteration 4 RMS(Cart)= 0.00009608 RMS(Int)= 0.00329428 Iteration 5 RMS(Cart)= 0.00003185 RMS(Int)= 0.00332074 Iteration 6 RMS(Cart)= 0.00001056 RMS(Int)= 0.00332961 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00333257 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333355 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.269022 0.000017 -0.773935 2 9 0 0.263784 -0.000017 3.180331 3 1 0 0.956383 -0.000006 3.793298 4 1 0 -0.228825 0.000006 0.161142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.990000 0.000000 3 H 4.728767 0.924891 0.000000 4 H 0.935940 3.059112 3.820638 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1442.3942776 3.1657949 3.1588618 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.6831374961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.78D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002591 -0.000000 -0.003842 Rot= 1.000000 0.000000 -0.000259 -0.000000 Ang= -0.03 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) = -200.968941896 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000637335 -0.000000148 0.012031732 2 9 -0.000161090 0.000000010 -0.001268736 3 1 -0.000005070 0.000000000 0.000006207 4 1 -0.000471174 0.000000138 -0.010769202 ------------------------------------------------------------------- Cartesian Forces: Max 0.012031732 RMS 0.004681543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007656045 RMS 0.003548514 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09688 R2 0.12947 0.28654 R3 -0.01124 -0.00805 0.58818 R4 -0.06206 -0.10627 -0.00921 0.08202 A1 0.00083 0.01052 0.00337 0.00251 0.01513 A2 -0.01059 -0.02119 -0.00358 0.01343 -0.00618 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01212 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00535 0.01921 0.29565 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02120905D-04 EMin= 3.76872501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00837319 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54001 -0.00441 0.00000 0.00000 0.00000 7.54001 R2 1.76867 -0.00766 0.00000 -0.01874 -0.01873 1.74994 R3 1.74779 0.00000 0.00000 -0.00003 -0.00003 1.74776 R4 5.78088 0.00314 0.00000 0.01906 0.01906 5.79995 A1 2.45701 0.00001 0.00000 0.00968 0.00968 2.46669 A2 3.02282 0.00050 0.00000 -0.00247 -0.00247 3.02035 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.016089 0.001800 NO RMS Displacement 0.008368 0.001200 NO Predicted change in Energy=-1.011421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.269660 0.000017 -0.772585 2 9 0 0.267669 -0.000017 3.181069 3 1 0 0.955172 -0.000006 3.799724 4 1 0 -0.230861 0.000006 0.152629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.990000 0.000000 3 H 4.733521 0.924876 0.000000 4 H 0.926026 3.069199 3.835099 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1473.3241483 3.1647553 3.1579718 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.7310473068 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.64D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000302 0.000000 0.001636 Rot= 1.000000 0.000000 -0.000445 0.000000 Ang= 0.05 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) = -200.969044212 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000164887 -0.000000014 0.001238160 2 9 -0.000167224 0.000000009 -0.001237802 3 1 -0.000000846 0.000000001 0.000002140 4 1 0.000003183 0.000000004 -0.000002498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238160 RMS 0.000509932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834191 RMS 0.000385620 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5597D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09692 R2 0.12953 0.28663 R3 -0.01123 -0.00803 0.58818 R4 -0.06211 -0.10635 -0.00922 0.08208 A1 0.00086 0.01059 0.00337 0.00247 0.01513 A2 -0.01050 -0.02100 -0.00359 0.01334 -0.00619 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01209 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00534 0.01922 0.29582 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872513D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00058082 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 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 7.54001 -0.00083 0.00000 0.00000 0.00000 7.54001 R2 1.74994 -0.00041 -0.00001 -0.00000 -0.00001 1.74993 R3 1.74776 0.00000 -0.00000 0.00000 0.00000 1.74776 R4 5.79995 -0.00041 0.00001 -0.00016 -0.00016 5.79979 A1 2.46669 0.00000 0.00000 0.00069 0.00070 2.46738 A2 3.02035 -0.00006 -0.00000 0.00100 0.00100 3.02135 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-3.629897D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.99 -DE/DX = -0.0008 ! ! R2 R(1,4) 0.926 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 3.0692 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 141.3307 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.0533 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795753 RMS(Int)= 0.00822470 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00822470 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822470 Iteration 1 RMS(Cart)= 0.00263790 RMS(Int)= 0.00272652 Iteration 2 RMS(Cart)= 0.00087448 RMS(Int)= 0.00301354 Iteration 3 RMS(Cart)= 0.00028990 RMS(Int)= 0.00321788 Iteration 4 RMS(Cart)= 0.00009611 RMS(Int)= 0.00329497 Iteration 5 RMS(Cart)= 0.00003186 RMS(Int)= 0.00332145 Iteration 6 RMS(Cart)= 0.00001056 RMS(Int)= 0.00333033 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00333329 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333427 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00333459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.273194 0.000017 -0.784882 2 9 0 0.269431 -0.000017 3.188235 3 1 0 0.956434 -0.000006 3.807446 4 1 0 -0.230353 0.000006 0.150037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.010000 0.000000 3 H 4.754099 0.924876 0.000000 4 H 0.935900 3.079031 3.845140 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1479.7031007 3.1337905 3.1271677 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.6135375346 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002586 -0.000000 -0.003844 Rot= 1.000000 0.000000 -0.000257 -0.000000 Ang= -0.03 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) = -200.968895386 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000665457 -0.000000146 0.012001675 2 9 -0.000158813 0.000000010 -0.001234181 3 1 -0.000005078 0.000000000 0.000006159 4 1 -0.000501566 0.000000136 -0.010773653 ------------------------------------------------------------------- Cartesian Forces: Max 0.012001675 RMS 0.004675777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007647564 RMS 0.003543995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09692 R2 0.12953 0.28663 R3 -0.01123 -0.00803 0.58818 R4 -0.06211 -0.10635 -0.00922 0.08208 A1 0.00086 0.01059 0.00337 0.00247 0.01513 A2 -0.01050 -0.02100 -0.00359 0.01334 -0.00619 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01209 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00536 0.01920 0.29572 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02257283D-04 EMin= 3.76872490D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00840380 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 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 7.57780 -0.00439 0.00000 0.00000 0.00000 7.57780 R2 1.76859 -0.00765 0.00000 -0.01874 -0.01874 1.74986 R3 1.74776 0.00000 0.00000 -0.00003 -0.00003 1.74773 R4 5.81852 0.00315 0.00000 0.01905 0.01905 5.83758 A1 2.46738 0.00001 0.00000 0.00982 0.00982 2.47720 A2 3.02434 0.00049 0.00000 -0.00242 -0.00242 3.02192 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005479 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.016091 0.001800 NO RMS Displacement 0.008398 0.001200 NO Predicted change in Energy=-1.012106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.273844 0.000017 -0.783534 2 9 0 0.273386 -0.000017 3.188952 3 1 0 0.955158 -0.000006 3.813897 4 1 0 -0.232380 0.000006 0.141522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.010000 0.000000 3 H 4.758866 0.924861 0.000000 4 H 0.925985 3.089114 3.859609 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1512.7006438 3.1327627 3.1262883 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.6615401237 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.66D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000318 0.000000 0.001621 Rot= 1.000000 0.000000 -0.000451 0.000000 Ang= 0.05 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) = -200.968997773 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000162471 -0.000000014 0.001204409 2 9 -0.000164718 0.000000009 -0.001204212 3 1 -0.000000979 0.000000000 0.000002317 4 1 0.000003226 0.000000004 -0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204409 RMS 0.000496175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811558 RMS 0.000375170 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5721D-02 Trust test= 1.01D+00 RLast= 2.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09696 R2 0.12959 0.28674 R3 -0.01121 -0.00800 0.58818 R4 -0.06216 -0.10643 -0.00923 0.08213 A1 0.00090 0.01067 0.00337 0.00243 0.01513 A2 -0.01040 -0.02081 -0.00359 0.01324 -0.00619 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01206 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00535 0.01922 0.29589 0.58821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872503D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00060720 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 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 7.57780 -0.00081 0.00000 0.00000 0.00000 7.57780 R2 1.74986 -0.00040 -0.00001 -0.00000 -0.00001 1.74985 R3 1.74773 0.00000 -0.00000 0.00000 0.00000 1.74774 R4 5.83758 -0.00040 0.00001 -0.00017 -0.00016 5.83742 A1 2.47720 0.00000 0.00000 0.00073 0.00074 2.47794 A2 3.02192 -0.00006 -0.00000 0.00104 0.00104 3.02296 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 0.000003 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-4.010505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.01 -DE/DX = -0.0008 ! ! R2 R(1,4) 0.926 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9249 -DE/DX = 0.0 ! ! R4 R(2,4) 3.0891 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 141.9331 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.1433 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795601 RMS(Int)= 0.00822522 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00822522 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822522 Iteration 1 RMS(Cart)= 0.00263774 RMS(Int)= 0.00272704 Iteration 2 RMS(Cart)= 0.00087454 RMS(Int)= 0.00301413 Iteration 3 RMS(Cart)= 0.00028996 RMS(Int)= 0.00321856 Iteration 4 RMS(Cart)= 0.00009614 RMS(Int)= 0.00329569 Iteration 5 RMS(Cart)= 0.00003188 RMS(Int)= 0.00332219 Iteration 6 RMS(Cart)= 0.00001057 RMS(Int)= 0.00333107 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00333403 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333501 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.277399 0.000017 -0.795829 2 9 0 0.275169 -0.000017 3.196109 3 1 0 0.956410 -0.000006 3.821633 4 1 0 -0.231861 0.000006 0.138924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.030000 0.000000 3 H 4.779460 0.924862 0.000000 4 H 0.935861 3.098945 3.869669 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1519.5381722 3.1022653 3.0959446 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.5446533591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.83D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002581 -0.000000 -0.003848 Rot= 1.000000 0.000000 -0.000257 -0.000000 Ang= -0.03 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) = -200.968850141 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000694278 -0.000000145 0.011972240 2 9 -0.000156453 0.000000009 -0.001200579 3 1 -0.000005142 0.000000000 0.000006216 4 1 -0.000532683 0.000000135 -0.010777877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011972240 RMS 0.004670197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007639251 RMS 0.003539605 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09696 R2 0.12959 0.28674 R3 -0.01121 -0.00800 0.58818 R4 -0.06216 -0.10643 -0.00923 0.08213 A1 0.00090 0.01067 0.00337 0.00243 0.01513 A2 -0.01040 -0.02081 -0.00359 0.01324 -0.00619 A3 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 A2 A3 A2 0.01206 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00536 0.01920 0.29579 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02397876D-04 EMin= 3.76872480D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844506 RMS(Int)= 0.00002450 Iteration 2 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.61560 -0.00437 0.00000 0.00000 0.00000 7.61560 R2 1.76852 -0.00764 0.00000 -0.01874 -0.01874 1.74978 R3 1.74774 0.00000 0.00000 -0.00003 -0.00003 1.74771 R4 5.85616 0.00316 0.00000 0.01905 0.01905 5.87520 A1 2.47794 0.00001 0.00000 0.01000 0.01000 2.48793 A2 3.02592 0.00049 0.00000 -0.00237 -0.00237 3.02354 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005480 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.016100 0.001800 NO RMS Displacement 0.008439 0.001200 NO Predicted change in Energy=-1.012813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.278068 0.000017 -0.794485 2 9 0 0.279207 -0.000017 3.196798 3 1 0 0.955059 -0.000006 3.828120 4 1 0 -0.233879 0.000006 0.130404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.030000 0.000000 3 H 4.784253 0.924848 0.000000 4 H 0.925944 3.109024 3.884157 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1554.9213712 3.1012475 3.0950744 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.5927449095 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.69D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000332 0.000000 0.001599 Rot= 1.000000 0.000000 -0.000458 0.000000 Ang= 0.05 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) = -200.968952601 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000160090 -0.000000013 0.001171321 2 9 -0.000162151 0.000000009 -0.001171551 3 1 -0.000001159 0.000000000 0.000002597 4 1 0.000003220 0.000000004 -0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171551 RMS 0.000482741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789426 RMS 0.000364952 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5882D-02 Trust test= 1.01D+00 RLast= 2.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09700 R2 0.12967 0.28686 R3 -0.01120 -0.00797 0.58818 R4 -0.06220 -0.10652 -0.00925 0.08218 A1 0.00095 0.01077 0.00337 0.00238 0.01513 A2 -0.01030 -0.02061 -0.00359 0.01315 -0.00620 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01202 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00536 0.01921 0.29597 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.76872492D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00063965 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.61560 -0.00079 0.00000 0.00000 0.00000 7.61560 R2 1.74978 -0.00039 -0.00001 -0.00000 -0.00001 1.74977 R3 1.74771 0.00000 -0.00000 0.00000 0.00000 1.74771 R4 5.87520 -0.00039 0.00001 -0.00017 -0.00016 5.87504 A1 2.48793 0.00000 0.00000 0.00078 0.00079 2.48872 A2 3.02354 -0.00006 -0.00000 0.00109 0.00109 3.02463 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 0.000003 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-4.497252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.03 -DE/DX = -0.0008 ! ! R2 R(1,4) 0.9259 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.109 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 142.5479 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.2363 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795446 RMS(Int)= 0.00822577 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00822577 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822577 Iteration 1 RMS(Cart)= 0.00263757 RMS(Int)= 0.00272759 Iteration 2 RMS(Cart)= 0.00087460 RMS(Int)= 0.00301475 Iteration 3 RMS(Cart)= 0.00029002 RMS(Int)= 0.00321926 Iteration 4 RMS(Cart)= 0.00009617 RMS(Int)= 0.00329643 Iteration 5 RMS(Cart)= 0.00003189 RMS(Int)= 0.00332295 Iteration 6 RMS(Cart)= 0.00001058 RMS(Int)= 0.00333184 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00333480 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333578 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.281647 0.000017 -0.806779 2 9 0 0.281015 -0.000017 3.203945 3 1 0 0.956299 -0.000006 3.835875 4 1 0 -0.233348 0.000006 0.127796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.050000 0.000000 3 H 4.804867 0.924848 0.000000 4 H 0.935823 3.118855 3.894240 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1562.3163912 3.0712073 3.0651817 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.4764693633 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002579 -0.000000 -0.003855 Rot= 1.000000 0.000000 -0.000257 -0.000000 Ang= -0.03 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) = -200.968806132 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000723916 -0.000000144 0.011943432 2 9 -0.000154045 0.000000009 -0.001167940 3 1 -0.000005252 0.000000000 0.000006356 4 1 -0.000564619 0.000000135 -0.010781848 ------------------------------------------------------------------- Cartesian Forces: Max 0.011943432 RMS 0.004664802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007631104 RMS 0.003535342 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09700 R2 0.12967 0.28686 R3 -0.01120 -0.00797 0.58818 R4 -0.06220 -0.10652 -0.00925 0.08218 A1 0.00095 0.01077 0.00337 0.00238 0.01513 A2 -0.01030 -0.02061 -0.00359 0.01315 -0.00620 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01202 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00537 0.01919 0.29587 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02540356D-04 EMin= 3.76872468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00849983 RMS(Int)= 0.00002565 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 7.65339 -0.00435 0.00000 0.00000 0.00000 7.65339 R2 1.76845 -0.00763 0.00000 -0.01874 -0.01874 1.74971 R3 1.74771 0.00000 0.00000 -0.00003 -0.00003 1.74768 R4 5.89378 0.00318 0.00000 0.01904 0.01904 5.91282 A1 2.48872 0.00001 0.00000 0.01022 0.01022 2.49894 A2 3.02755 0.00049 0.00000 -0.00232 -0.00232 3.02523 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.016117 0.001800 NO RMS Displacement 0.008493 0.001200 NO Predicted change in Energy=-1.013530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.282342 0.000017 -0.805444 2 9 0 0.285153 -0.000017 3.204600 3 1 0 0.954862 -0.000006 3.842414 4 1 0 -0.235354 0.000006 0.119267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.050000 0.000000 3 H 4.809705 0.924834 0.000000 4 H 0.925904 3.128930 3.908764 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1600.4925885 3.0701973 3.0643190 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.5246450000 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.71D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000343 0.000000 0.001569 Rot= 1.000000 0.000000 -0.000468 0.000000 Ang= 0.05 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) = -200.968908666 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000157742 -0.000000013 0.001139014 2 9 -0.000159577 0.000000008 -0.001139864 3 1 -0.000001372 0.000000000 0.000002941 4 1 0.000003207 0.000000004 -0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139864 RMS 0.000469664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767860 RMS 0.000354996 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 5.0454D-01 8.6091D-02 Trust test= 1.01D+00 RLast= 2.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09704 R2 0.12975 0.28702 R3 -0.01118 -0.00793 0.58818 R4 -0.06225 -0.10660 -0.00927 0.08223 A1 0.00101 0.01089 0.00337 0.00233 0.01513 A2 -0.01020 -0.02041 -0.00359 0.01305 -0.00621 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01199 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00536 0.01920 0.29606 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10351009D-08 EMin= 3.76872480D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00067793 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000019 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 7.65339 -0.00077 0.00000 0.00000 0.00000 7.65339 R2 1.74971 -0.00038 -0.00001 -0.00000 -0.00001 1.74970 R3 1.74768 0.00000 -0.00000 0.00000 0.00000 1.74768 R4 5.91282 -0.00038 0.00001 -0.00018 -0.00017 5.91265 A1 2.49894 0.00001 0.00000 0.00085 0.00085 2.49979 A2 3.02523 -0.00005 -0.00000 0.00114 0.00114 3.02637 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 0.000003 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-5.107913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.05 -DE/DX = -0.0008 ! ! R2 R(1,4) 0.9259 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.1289 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 143.1785 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.333 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795285 RMS(Int)= 0.00822633 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00822633 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822633 Iteration 1 RMS(Cart)= 0.00263740 RMS(Int)= 0.00272815 Iteration 2 RMS(Cart)= 0.00087466 RMS(Int)= 0.00301539 Iteration 3 RMS(Cart)= 0.00029008 RMS(Int)= 0.00321998 Iteration 4 RMS(Cart)= 0.00009620 RMS(Int)= 0.00329720 Iteration 5 RMS(Cart)= 0.00003191 RMS(Int)= 0.00332374 Iteration 6 RMS(Cart)= 0.00001058 RMS(Int)= 0.00333264 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00333560 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333658 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.285947 0.000017 -0.817738 2 9 0 0.286990 -0.000017 3.211733 3 1 0 0.956085 -0.000006 3.850193 4 1 0 -0.234808 0.000006 0.116649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.070000 0.000000 3 H 4.830344 0.924835 0.000000 4 H 0.935786 3.138760 3.918874 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1608.5508153 3.0406048 3.0348681 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.4089695675 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002580 -0.000000 -0.003864 Rot= 1.000000 0.000000 -0.000257 -0.000000 Ang= -0.03 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) = -200.968763325 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000754540 -0.000000144 0.011915373 2 9 -0.000151670 0.000000009 -0.001136395 3 1 -0.000005385 0.000000000 0.000006538 4 1 -0.000597486 0.000000136 -0.010785516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011915373 RMS 0.004659616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007623152 RMS 0.003531225 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09704 R2 0.12975 0.28702 R3 -0.01118 -0.00793 0.58818 R4 -0.06225 -0.10660 -0.00927 0.08223 A1 0.00101 0.01089 0.00337 0.00233 0.01513 A2 -0.01020 -0.02041 -0.00359 0.01305 -0.00621 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01199 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00538 0.01919 0.29596 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02680703D-04 EMin= 3.76872456D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00856880 RMS(Int)= 0.00002708 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.69118 -0.00433 0.00000 0.00000 0.00000 7.69119 R2 1.76838 -0.00762 0.00000 -0.01875 -0.01875 1.74963 R3 1.74768 0.00000 0.00000 -0.00003 -0.00003 1.74766 R4 5.93140 0.00319 0.00000 0.01903 0.01903 5.95043 A1 2.49979 0.00001 0.00000 0.01048 0.01048 2.51027 A2 3.02925 0.00048 0.00000 -0.00226 -0.00225 3.02699 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.016142 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-1.014238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.286675 0.000017 -0.816415 2 9 0 0.291245 -0.000017 3.212346 3 1 0 0.954550 -0.000006 3.856799 4 1 0 -0.236801 0.000006 0.108107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.070000 0.000000 3 H 4.835242 0.924821 0.000000 4 H 0.925866 3.148830 3.933447 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1650.0072787 3.0396006 3.0340115 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.4572240395 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.73D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000351 0.000000 0.001531 Rot= 1.000000 0.000000 -0.000480 0.000000 Ang= 0.06 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) = -200.968865930 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000155436 -0.000000013 0.001107783 2 9 -0.000157108 0.000000008 -0.001109380 3 1 -0.000001585 0.000000001 0.000003285 4 1 0.000003256 0.000000005 -0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109380 RMS 0.000457054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747056 RMS 0.000345393 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D-01 8.6351D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09708 R2 0.12983 0.28720 R3 -0.01116 -0.00789 0.58818 R4 -0.06229 -0.10669 -0.00929 0.08228 A1 0.00108 0.01103 0.00337 0.00226 0.01513 A2 -0.01010 -0.02020 -0.00360 0.01295 -0.00622 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01196 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00537 0.01920 0.29617 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25000532D-08 EMin= 3.76872468D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00072061 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.69119 -0.00075 0.00000 0.00000 0.00000 7.69119 R2 1.74963 -0.00037 -0.00001 -0.00000 -0.00001 1.74963 R3 1.74766 0.00000 -0.00000 0.00000 0.00000 1.74766 R4 5.95043 -0.00037 0.00001 -0.00018 -0.00018 5.95025 A1 2.51027 0.00001 0.00000 0.00091 0.00092 2.51119 A2 3.02699 -0.00005 -0.00000 0.00120 0.00120 3.02819 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-5.836531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.07 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9259 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.1488 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 143.828 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.434 -DE/DX = -0.0001 ! ! A3 L(1,4,2,3,-2) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00795119 RMS(Int)= 0.00822692 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00822692 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822692 Iteration 1 RMS(Cart)= 0.00263723 RMS(Int)= 0.00272874 Iteration 2 RMS(Cart)= 0.00087473 RMS(Int)= 0.00301606 Iteration 3 RMS(Cart)= 0.00029014 RMS(Int)= 0.00322074 Iteration 4 RMS(Cart)= 0.00009624 RMS(Int)= 0.00329800 Iteration 5 RMS(Cart)= 0.00003192 RMS(Int)= 0.00332456 Iteration 6 RMS(Cart)= 0.00001059 RMS(Int)= 0.00333347 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00333644 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00333742 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.290311 0.000017 -0.828709 2 9 0 0.293112 -0.000017 3.219465 3 1 0 0.955754 -0.000007 3.864602 4 1 0 -0.236237 0.000006 0.105479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.090000 0.000000 3 H 4.855908 0.924822 0.000000 4 H 0.935751 3.158659 3.943583 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1658.8274224 3.0104471 3.0049937 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.3421382806 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002584 -0.000000 -0.003874 Rot= 1.000000 0.000000 -0.000259 -0.000000 Ang= -0.03 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) = -200.968721667 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.000786365 -0.000000146 0.011888423 2 9 -0.000149472 0.000000008 -0.001106288 3 1 -0.000005498 0.000000000 0.000006688 4 1 -0.000631395 0.000000137 -0.010788823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011888423 RMS 0.004654716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007615501 RMS 0.003527312 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09708 R2 0.12983 0.28720 R3 -0.01116 -0.00789 0.58818 R4 -0.06229 -0.10669 -0.00929 0.08228 A1 0.00108 0.01103 0.00337 0.00226 0.01513 A2 -0.01010 -0.02020 -0.00360 0.01295 -0.00622 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01196 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00539 0.01918 0.29608 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02811658D-04 EMin= 3.76872443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00864890 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72898 -0.00431 0.00000 0.00000 0.00000 7.72898 R2 1.76831 -0.00762 0.00000 -0.01875 -0.01875 1.74956 R3 1.74766 0.00000 0.00000 -0.00003 -0.00003 1.74763 R4 5.96900 0.00320 0.00000 0.01902 0.01902 5.98802 A1 2.51119 0.00002 0.00000 0.01079 0.01079 2.52198 A2 3.03103 0.00048 0.00000 -0.00218 -0.00218 3.02885 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.016172 0.001800 NO RMS Displacement 0.008642 0.001200 NO Predicted change in Energy=-1.014899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.291078 0.000018 -0.827398 2 9 0 0.297499 -0.000017 3.220030 3 1 0 0.954110 -0.000007 3.871285 4 1 0 -0.238212 0.000006 0.096921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.090000 0.000000 3 H 4.860876 0.924808 0.000000 4 H 0.925830 3.168722 3.958214 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1704.0964331 3.0094475 3.0041422 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.3904666462 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.75D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000356 0.000000 0.001488 Rot= 1.000000 0.000000 -0.000494 0.000000 Ang= 0.06 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) = -200.968824339 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000153216 -0.000000013 0.001078284 2 9 -0.000154892 0.000000007 -0.001080467 3 1 -0.000001760 0.000000001 0.000003539 4 1 0.000003435 0.000000006 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080467 RMS 0.000445122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727388 RMS 0.000336315 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6652D-02 Trust test= 1.01D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09712 R2 0.12993 0.28740 R3 -0.01114 -0.00784 0.58818 R4 -0.06234 -0.10679 -0.00931 0.08233 A1 0.00115 0.01118 0.00337 0.00218 0.01513 A2 -0.00999 -0.01998 -0.00360 0.01284 -0.00623 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01193 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00538 0.01919 0.29630 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41097655D-08 EMin= 3.76872455D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00076445 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000024 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 7.72898 -0.00073 0.00000 0.00000 0.00000 7.72898 R2 1.74956 -0.00036 -0.00001 -0.00000 -0.00001 1.74956 R3 1.74763 0.00000 -0.00000 0.00000 0.00000 1.74764 R4 5.98802 -0.00036 0.00001 -0.00019 -0.00018 5.98783 A1 2.52198 0.00001 0.00000 0.00098 0.00098 2.52296 A2 3.02885 -0.00005 -0.00000 0.00127 0.00127 3.03011 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-6.632970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.09 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9258 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.1687 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 144.4987 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.5402 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794945 RMS(Int)= 0.00822754 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00822754 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822754 Iteration 1 RMS(Cart)= 0.00263705 RMS(Int)= 0.00272936 Iteration 2 RMS(Cart)= 0.00087481 RMS(Int)= 0.00301677 Iteration 3 RMS(Cart)= 0.00029021 RMS(Int)= 0.00322154 Iteration 4 RMS(Cart)= 0.00009628 RMS(Int)= 0.00329885 Iteration 5 RMS(Cart)= 0.00003194 RMS(Int)= 0.00332543 Iteration 6 RMS(Cart)= 0.00001060 RMS(Int)= 0.00333435 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00333732 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00333830 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.294747 0.000018 -0.839691 2 9 0 0.299396 -0.000017 3.227137 3 1 0 0.955296 -0.000007 3.879109 4 1 0 -0.237626 0.000006 0.094282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.110000 0.000000 3 H 4.881565 0.924809 0.000000 4 H 0.935718 3.178549 3.968372 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1713.7496259 2.9807249 2.9755495 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.2759617978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002591 -0.000000 -0.003881 Rot= 1.000000 0.000000 -0.000260 -0.000000 Ang= -0.03 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) = -200.968681085 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000819628 -0.000000148 0.011863091 2 9 -0.000147555 0.000000007 -0.001077855 3 1 -0.000005567 0.000000000 0.000006732 4 1 -0.000666507 0.000000140 -0.010791968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863091 RMS 0.004650261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007608395 RMS 0.003523721 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09712 R2 0.12993 0.28740 R3 -0.01114 -0.00784 0.58818 R4 -0.06234 -0.10679 -0.00931 0.08233 A1 0.00115 0.01118 0.00337 0.00218 0.01513 A2 -0.00999 -0.01998 -0.00360 0.01284 -0.00623 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01193 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00540 0.01917 0.29620 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02938071D-04 EMin= 3.76872429D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00873367 RMS(Int)= 0.00003058 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76677 -0.00430 0.00000 0.00000 0.00000 7.76677 R2 1.76825 -0.00761 0.00000 -0.01875 -0.01875 1.74950 R3 1.74764 0.00000 0.00000 -0.00002 -0.00002 1.74761 R4 6.00659 0.00321 0.00000 0.01900 0.01900 6.02559 A1 2.52296 0.00002 0.00000 0.01111 0.01111 2.53406 A2 3.03291 0.00047 0.00000 -0.00211 -0.00211 3.03080 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.003143 0.000300 NO Maximum Displacement 0.016202 0.001800 NO RMS Displacement 0.008726 0.001200 NO Predicted change in Energy=-1.015539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.295555 0.000018 -0.838394 2 9 0 0.303922 -0.000017 3.227652 3 1 0 0.953534 -0.000007 3.885871 4 1 0 -0.239582 0.000006 0.085708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.110000 0.000000 3 H 4.886604 0.924796 0.000000 4 H 0.925795 3.188606 3.983059 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1763.3523890 2.9797298 2.9747032 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.3243621705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.77D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000361 0.000000 0.001444 Rot= 1.000000 0.000000 -0.000509 0.000000 Ang= 0.06 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) = -200.968783824 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000151135 -0.000000014 0.001050917 2 9 -0.000152940 0.000000007 -0.001053108 3 1 -0.000001895 0.000000001 0.000003656 4 1 0.000003700 0.000000006 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053108 RMS 0.000433948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709001 RMS 0.000327828 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.6977D-02 Trust test= 1.01D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09717 R2 0.13002 0.28761 R3 -0.01111 -0.00780 0.58818 R4 -0.06238 -0.10689 -0.00933 0.08237 A1 0.00123 0.01134 0.00337 0.00210 0.01513 A2 -0.00988 -0.01975 -0.00360 0.01272 -0.00624 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01189 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00539 0.01918 0.29642 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.56573455D-08 EMin= 3.76872441D-03 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00080422 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.76677 -0.00071 0.00000 0.00000 0.00000 7.76677 R2 1.74950 -0.00035 -0.00001 -0.00000 -0.00001 1.74949 R3 1.74761 0.00000 -0.00000 0.00000 0.00000 1.74761 R4 6.02559 -0.00035 0.00001 -0.00020 -0.00019 6.02540 A1 2.53406 0.00001 0.00000 0.00102 0.00103 2.53509 A2 3.03080 -0.00005 -0.00000 0.00134 0.00134 3.03214 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-7.399669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.11 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9258 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.1886 -DE/DX = -0.0004 ! ! A1 A(3,2,4) 145.1911 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.6521 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794764 RMS(Int)= 0.00822819 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00822819 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822819 Iteration 1 RMS(Cart)= 0.00263687 RMS(Int)= 0.00273001 Iteration 2 RMS(Cart)= 0.00087488 RMS(Int)= 0.00301751 Iteration 3 RMS(Cart)= 0.00029028 RMS(Int)= 0.00322238 Iteration 4 RMS(Cart)= 0.00009631 RMS(Int)= 0.00329974 Iteration 5 RMS(Cart)= 0.00003196 RMS(Int)= 0.00332634 Iteration 6 RMS(Cart)= 0.00001060 RMS(Int)= 0.00333527 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00333824 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00333923 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00333956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.299256 0.000018 -0.850683 2 9 0 0.305843 -0.000017 3.234749 3 1 0 0.954705 -0.000007 3.893710 4 1 0 -0.238973 0.000006 0.083061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.130000 0.000000 3 H 4.907308 0.924797 0.000000 4 H 0.935687 3.198432 3.993233 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1773.8722331 2.9514306 2.9465281 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.2104317652 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002597 -0.000000 -0.003885 Rot= 1.000000 0.000000 -0.000260 -0.000000 Ang= -0.03 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) = -200.968641513 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000854391 -0.000000150 0.011839390 2 9 -0.000145843 0.000000007 -0.001050803 3 1 -0.000005606 0.000000001 0.000006666 4 1 -0.000702942 0.000000143 -0.010795253 ------------------------------------------------------------------- Cartesian Forces: Max 0.011839390 RMS 0.004646309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007601948 RMS 0.003520496 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09717 R2 0.13002 0.28761 R3 -0.01111 -0.00780 0.58818 R4 -0.06238 -0.10689 -0.00933 0.08237 A1 0.00123 0.01134 0.00337 0.00210 0.01513 A2 -0.00988 -0.01975 -0.00360 0.01272 -0.00624 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01189 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00541 0.01916 0.29633 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03078167D-04 EMin= 3.76872414D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00881779 RMS(Int)= 0.00003246 Iteration 2 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80457 -0.00428 0.00000 0.00000 0.00000 7.80457 R2 1.76819 -0.00760 0.00000 -0.01875 -0.01875 1.74944 R3 1.74761 0.00000 0.00000 -0.00002 -0.00002 1.74759 R4 6.04416 0.00323 0.00000 0.01899 0.01899 6.06315 A1 2.53509 0.00002 0.00000 0.01142 0.01142 2.54651 A2 3.03489 0.00047 0.00000 -0.00204 -0.00204 3.03285 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005483 0.000450 NO RMS Force 0.003144 0.000300 NO Maximum Displacement 0.016228 0.001800 NO RMS Displacement 0.008809 0.001200 NO Predicted change in Energy=-1.016247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.300103 0.000018 -0.849395 2 9 0 0.310511 -0.000016 3.235216 3 1 0 0.952824 -0.000007 3.900543 4 1 0 -0.240913 0.000006 0.074473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.130000 0.000000 3 H 4.912407 0.924784 0.000000 4 H 0.925763 3.208483 4.007969 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1828.3110695 2.9504414 2.9456877 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.2589071704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000372 0.000000 0.001404 Rot= 1.000000 0.000000 -0.000523 0.000000 Ang= 0.06 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) = -200.968744327 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000149172 -0.000000014 0.001025028 2 9 -0.000151156 0.000000006 -0.001026893 3 1 -0.000001988 0.000000001 0.000003679 4 1 0.000003973 0.000000007 -0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026893 RMS 0.000423313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691524 RMS 0.000319763 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7318D-02 Trust test= 1.01D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09722 R2 0.13012 0.28782 R3 -0.01109 -0.00775 0.58818 R4 -0.06243 -0.10699 -0.00936 0.08242 A1 0.00131 0.01150 0.00337 0.00203 0.01513 A2 -0.00975 -0.01950 -0.00361 0.01260 -0.00625 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01186 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00540 0.01917 0.29654 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69838505D-08 EMin= 3.76872426D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00083651 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80457 -0.00069 0.00000 0.00000 0.00000 7.80457 R2 1.74944 -0.00034 -0.00001 -0.00000 -0.00001 1.74943 R3 1.74759 0.00000 -0.00000 0.00000 0.00000 1.74759 R4 6.06315 -0.00034 0.00001 -0.00021 -0.00020 6.06296 A1 2.54651 0.00001 0.00001 0.00106 0.00106 2.54757 A2 3.03285 -0.00004 -0.00000 0.00140 0.00140 3.03425 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-8.059123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.13 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9258 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.2085 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 145.9045 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.7695 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794578 RMS(Int)= 0.00822887 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00822887 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822887 Iteration 1 RMS(Cart)= 0.00263669 RMS(Int)= 0.00273068 Iteration 2 RMS(Cart)= 0.00087497 RMS(Int)= 0.00301827 Iteration 3 RMS(Cart)= 0.00029036 RMS(Int)= 0.00322325 Iteration 4 RMS(Cart)= 0.00009635 RMS(Int)= 0.00330066 Iteration 5 RMS(Cart)= 0.00003198 RMS(Int)= 0.00332728 Iteration 6 RMS(Cart)= 0.00001061 RMS(Int)= 0.00333622 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00333919 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334018 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.303829 0.000018 -0.861679 2 9 0 0.312453 -0.000016 3.242306 3 1 0 0.953982 -0.000007 3.908391 4 1 0 -0.240287 0.000006 0.071819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.150000 0.000000 3 H 4.933118 0.924785 0.000000 4 H 0.935658 3.218309 4.018154 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1839.7135082 2.9225583 2.9179229 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.1455440522 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002598 -0.000000 -0.003885 Rot= 1.000000 0.000000 -0.000260 -0.000000 Ang= -0.03 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) = -200.968602912 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000890444 -0.000000153 0.011816812 2 9 -0.000144228 0.000000006 -0.001024677 3 1 -0.000005624 0.000000001 0.000006527 4 1 -0.000740592 0.000000146 -0.010798661 ------------------------------------------------------------------- Cartesian Forces: Max 0.011816812 RMS 0.004642739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007596002 RMS 0.003517548 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09722 R2 0.13012 0.28782 R3 -0.01109 -0.00775 0.58818 R4 -0.06243 -0.10699 -0.00936 0.08242 A1 0.00131 0.01150 0.00337 0.00203 0.01513 A2 -0.00975 -0.01950 -0.00361 0.01260 -0.00625 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01186 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00542 0.01915 0.29644 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03235730D-04 EMin= 3.76872398D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00889897 RMS(Int)= 0.00003435 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84236 -0.00427 0.00000 0.00000 0.00000 7.84236 R2 1.76814 -0.00760 0.00000 -0.01876 -0.01876 1.74938 R3 1.74759 0.00000 0.00000 -0.00002 -0.00002 1.74757 R4 6.08172 0.00324 0.00000 0.01899 0.01899 6.10071 A1 2.54757 0.00001 0.00000 0.01173 0.01173 2.55931 A2 3.03695 0.00046 0.00000 -0.00198 -0.00198 3.03497 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005483 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.016249 0.001800 NO RMS Displacement 0.008890 0.001200 NO Predicted change in Energy=-1.017042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.304709 0.000018 -0.860399 2 9 0 0.317260 -0.000016 3.242729 3 1 0 0.951981 -0.000007 3.915287 4 1 0 -0.242214 0.000006 0.063220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.150000 0.000000 3 H 4.938263 0.924773 0.000000 4 H 0.925731 3.228356 4.032929 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1899.5233047 2.9215762 2.9170895 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.1940990182 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000390 0.000000 0.001368 Rot= 1.000000 0.000000 -0.000537 0.000000 Ang= 0.06 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) = -200.968705809 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000147272 -0.000000015 0.000999897 2 9 -0.000149440 0.000000005 -0.001001411 3 1 -0.000002049 0.000000001 0.000003649 4 1 0.000004217 0.000000008 -0.000002136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001411 RMS 0.000412985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674569 RMS 0.000311939 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7669D-02 Trust test= 1.01D+00 RLast= 2.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09727 R2 0.13023 0.28802 R3 -0.01107 -0.00770 0.58818 R4 -0.06248 -0.10708 -0.00938 0.08246 A1 0.00139 0.01166 0.00337 0.00195 0.01513 A2 -0.00962 -0.01923 -0.00361 0.01247 -0.00627 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01182 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00541 0.01916 0.29664 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80390638D-08 EMin= 3.76872410D-03 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00086083 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84236 -0.00067 0.00000 0.00000 -0.00000 7.84236 R2 1.74938 -0.00034 -0.00001 -0.00000 -0.00001 1.74937 R3 1.74757 0.00000 -0.00000 0.00000 0.00000 1.74757 R4 6.10071 -0.00033 0.00001 -0.00021 -0.00020 6.10051 A1 2.55931 0.00001 0.00001 0.00108 0.00108 2.56039 A2 3.03497 -0.00004 -0.00000 0.00145 0.00145 3.03643 A3 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-8.585762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.15 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9257 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.2284 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 146.6376 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 173.8912 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794389 RMS(Int)= 0.00822955 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00822955 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00822955 Iteration 1 RMS(Cart)= 0.00263650 RMS(Int)= 0.00273137 Iteration 2 RMS(Cart)= 0.00087505 RMS(Int)= 0.00301905 Iteration 3 RMS(Cart)= 0.00029043 RMS(Int)= 0.00322413 Iteration 4 RMS(Cart)= 0.00009640 RMS(Int)= 0.00330160 Iteration 5 RMS(Cart)= 0.00003199 RMS(Int)= 0.00332824 Iteration 6 RMS(Cart)= 0.00001062 RMS(Int)= 0.00333719 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00334016 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334115 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.308455 0.000018 -0.872675 2 9 0 0.319219 -0.000016 3.249815 3 1 0 0.953130 -0.000007 3.923137 4 1 0 -0.241575 0.000006 0.060561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.170000 0.000000 3 H 4.958973 0.924774 0.000000 4 H 0.935630 3.238183 4.043119 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1911.8285520 2.8941021 2.8897277 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0812949638 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002592 -0.000000 -0.003883 Rot= 1.000000 0.000000 -0.000258 -0.000000 Ang= -0.03 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) = -200.968565259 A.U. after 7 cycles NFock= 7 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 0.000927494 -0.000000156 0.011794854 2 9 -0.000142636 0.000000006 -0.000999132 3 1 -0.000005624 0.000000001 0.000006347 4 1 -0.000779234 0.000000149 -0.010802069 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794854 RMS 0.004639409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007590362 RMS 0.003514772 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09727 R2 0.13023 0.28802 R3 -0.01107 -0.00770 0.58818 R4 -0.06248 -0.10708 -0.00938 0.08246 A1 0.00139 0.01166 0.00337 0.00195 0.01513 A2 -0.00962 -0.01923 -0.00361 0.01247 -0.00627 A3 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01182 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00543 0.01914 0.29654 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03405399D-04 EMin= 3.76872381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00897649 RMS(Int)= 0.00003623 Iteration 2 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00425 0.00000 0.00000 0.00000 7.88016 R2 1.76808 -0.00759 0.00000 -0.01876 -0.01876 1.74932 R3 1.74757 0.00000 0.00000 -0.00002 -0.00002 1.74755 R4 6.11928 0.00325 0.00000 0.01898 0.01898 6.13826 A1 2.56039 0.00001 0.00000 0.01204 0.01204 2.57243 A2 3.03908 0.00045 0.00000 -0.00193 -0.00193 3.03715 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005484 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.016264 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-1.017899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.309363 0.000018 -0.871399 2 9 0 0.324165 -0.000016 3.250195 3 1 0 0.951009 -0.000008 3.930086 4 1 0 -0.243492 0.000006 0.051954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.170000 0.000000 3 H 4.964151 0.924762 0.000000 4 H 0.925700 3.248227 4.057923 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1977.6165927 2.8931285 2.8889022 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.1299332871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000414 0.000000 0.001338 Rot= 1.000000 0.000000 -0.000550 0.000000 Ang= 0.06 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) = -200.968668245 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000145395 -0.000000015 0.000975181 2 9 -0.000147718 0.000000005 -0.000976391 3 1 -0.000002096 0.000000001 0.000003591 4 1 0.000004419 0.000000009 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976391 RMS 0.000402836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657921 RMS 0.000304255 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.0454D-01 8.8024D-02 Trust test= 1.01D+00 RLast= 2.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09733 R2 0.13034 0.28821 R3 -0.01105 -0.00766 0.58818 R4 -0.06253 -0.10717 -0.00940 0.08250 A1 0.00147 0.01182 0.00337 0.00187 0.01513 A2 -0.00948 -0.01895 -0.00361 0.01233 -0.00628 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01178 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00542 0.01915 0.29673 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88697311D-08 EMin= 3.76872393D-03 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00087901 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88016 -0.00066 0.00000 0.00000 -0.00000 7.88016 R2 1.74932 -0.00033 -0.00001 -0.00000 -0.00001 1.74931 R3 1.74755 0.00000 -0.00000 0.00000 0.00000 1.74755 R4 6.13826 -0.00033 0.00001 -0.00021 -0.00020 6.13806 A1 2.57243 0.00001 0.00001 0.00109 0.00110 2.57353 A2 3.03715 -0.00004 -0.00000 0.00149 0.00149 3.03864 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-9.002871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.17 -DE/DX = -0.0007 ! ! R2 R(1,4) 0.9257 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.2482 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 147.3893 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.0159 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794200 RMS(Int)= 0.00823024 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00823024 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823024 Iteration 1 RMS(Cart)= 0.00263632 RMS(Int)= 0.00273205 Iteration 2 RMS(Cart)= 0.00087513 RMS(Int)= 0.00301983 Iteration 3 RMS(Cart)= 0.00029051 RMS(Int)= 0.00322502 Iteration 4 RMS(Cart)= 0.00009644 RMS(Int)= 0.00330254 Iteration 5 RMS(Cart)= 0.00003201 RMS(Int)= 0.00332920 Iteration 6 RMS(Cart)= 0.00001063 RMS(Int)= 0.00333816 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00334114 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334213 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.313124 0.000018 -0.883668 2 9 0 0.326138 -0.000016 3.257279 3 1 0 0.952151 -0.000008 3.937935 4 1 0 -0.242846 0.000006 0.049291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.190000 0.000000 3 H 4.984855 0.924763 0.000000 4 H 0.935602 3.258056 4.068117 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1990.8692823 2.8660560 2.8619359 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0176799446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.99D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002581 -0.000000 -0.003879 Rot= 1.000000 0.000000 -0.000256 -0.000000 Ang= -0.03 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) = -200.968528541 A.U. after 7 cycles NFock= 7 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 0.000965303 -0.000000158 0.011773182 2 9 -0.000141026 0.000000005 -0.000973983 3 1 -0.000005613 0.000000001 0.000006149 4 1 -0.000818663 0.000000152 -0.010805349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011773182 RMS 0.004636216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584887 RMS 0.003512095 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09733 R2 0.13034 0.28821 R3 -0.01105 -0.00766 0.58818 R4 -0.06253 -0.10717 -0.00940 0.08250 A1 0.00147 0.01182 0.00337 0.00187 0.01513 A2 -0.00948 -0.01895 -0.00361 0.01233 -0.00628 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01178 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00544 0.01913 0.29663 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03580969D-04 EMin= 3.76872364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00905072 RMS(Int)= 0.00003810 Iteration 2 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.91795 -0.00424 0.00000 0.00000 0.00000 7.91795 R2 1.76803 -0.00758 0.00000 -0.01877 -0.01877 1.74926 R3 1.74755 0.00000 0.00000 -0.00002 -0.00002 1.74753 R4 6.15683 0.00326 0.00000 0.01898 0.01898 6.17581 A1 2.57353 0.00001 0.00000 0.01233 0.01233 2.58586 A2 3.04124 0.00045 0.00000 -0.00188 -0.00188 3.03936 A3 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005484 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.016273 0.001800 NO RMS Displacement 0.009040 0.001200 NO Predicted change in Energy=-1.018785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.314058 0.000018 -0.882392 2 9 0 0.331222 -0.000016 3.257621 3 1 0 0.949909 -0.000008 3.944929 4 1 0 -0.244754 0.000006 0.040679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.190000 0.000000 3 H 4.990054 0.924751 0.000000 4 H 0.925670 3.268098 4.082938 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2063.3507060 2.8650922 2.8611193 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0664042989 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.84D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000441 0.000000 0.001312 Rot= 1.000000 0.000000 -0.000563 0.000000 Ang= 0.06 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) = -200.968631618 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000143517 -0.000000015 0.000950745 2 9 -0.000145951 0.000000004 -0.000951730 3 1 -0.000002153 0.000000001 0.000003527 4 1 0.000004587 0.000000010 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951730 RMS 0.000392816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641490 RMS 0.000296671 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8380D-02 Trust test= 1.01D+00 RLast= 2.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09739 R2 0.13044 0.28840 R3 -0.01102 -0.00762 0.58818 R4 -0.06258 -0.10726 -0.00942 0.08254 A1 0.00154 0.01197 0.00337 0.00179 0.01513 A2 -0.00934 -0.01867 -0.00362 0.01219 -0.00629 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01174 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00543 0.01914 0.29681 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96025429D-08 EMin= 3.76872375D-03 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00089441 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.91795 -0.00064 0.00000 0.00000 -0.00000 7.91795 R2 1.74926 -0.00032 -0.00001 -0.00000 -0.00001 1.74925 R3 1.74753 0.00000 -0.00000 0.00000 0.00000 1.74753 R4 6.17581 -0.00032 0.00001 -0.00021 -0.00020 6.17561 A1 2.58586 0.00001 0.00001 0.00111 0.00111 2.58697 A2 3.03936 -0.00004 -0.00000 0.00153 0.00153 3.04089 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-9.372730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.19 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9257 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9248 -DE/DX = 0.0 ! ! R4 R(2,4) 3.2681 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 148.1587 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.1428 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00794011 RMS(Int)= 0.00823093 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00823093 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823093 Iteration 1 RMS(Cart)= 0.00263613 RMS(Int)= 0.00273274 Iteration 2 RMS(Cart)= 0.00087522 RMS(Int)= 0.00302061 Iteration 3 RMS(Cart)= 0.00029058 RMS(Int)= 0.00322590 Iteration 4 RMS(Cart)= 0.00009648 RMS(Int)= 0.00330348 Iteration 5 RMS(Cart)= 0.00003203 RMS(Int)= 0.00333017 Iteration 6 RMS(Cart)= 0.00001064 RMS(Int)= 0.00333913 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00334212 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334311 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.317832 0.000018 -0.894653 2 9 0 0.333208 -0.000016 3.264703 3 1 0 0.951045 -0.000008 3.952775 4 1 0 -0.244103 0.000006 0.038012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.210000 0.000000 3 H 5.010750 0.924752 0.000000 4 H 0.935575 3.277929 4.093134 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2077.6420853 2.8384137 2.8345412 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.9546932369 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002566 -0.000000 -0.003873 Rot= 1.000000 0.000000 -0.000253 -0.000000 Ang= -0.03 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) = -200.968492748 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.001003745 -0.000000160 0.011751632 2 9 -0.000139380 0.000000005 -0.000949196 3 1 -0.000005605 0.000000001 0.000005956 4 1 -0.000858760 0.000000154 -0.010808392 ------------------------------------------------------------------- Cartesian Forces: Max 0.011751632 RMS 0.004633102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007579494 RMS 0.003509475 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09739 R2 0.13044 0.28840 R3 -0.01102 -0.00762 0.58818 R4 -0.06258 -0.10726 -0.00942 0.08254 A1 0.00154 0.01197 0.00337 0.00179 0.01513 A2 -0.00934 -0.01867 -0.00362 0.01219 -0.00629 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01174 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00545 0.01913 0.29672 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03757714D-04 EMin= 3.76872346D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00912326 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.95575 -0.00423 0.00000 0.00000 0.00000 7.95575 R2 1.76798 -0.00758 0.00000 -0.01878 -0.01877 1.74921 R3 1.74753 0.00000 0.00000 -0.00002 -0.00002 1.74751 R4 6.19439 0.00327 0.00000 0.01897 0.01897 6.21336 A1 2.58697 0.00001 0.00000 0.01262 0.01262 2.59959 A2 3.04344 0.00044 0.00000 -0.00182 -0.00182 3.04161 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003148 0.000300 NO Maximum Displacement 0.016278 0.001800 NO RMS Displacement 0.009112 0.001200 NO Predicted change in Energy=-1.019677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.318791 0.000018 -0.893375 2 9 0 0.338432 -0.000016 3.265009 3 1 0 0.948679 -0.000008 3.959806 4 1 0 -0.246001 0.000005 0.029398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.210000 0.000000 3 H 5.015959 0.924741 0.000000 4 H 0.925640 3.287969 4.107964 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2157.6884084 2.8374606 2.8337341 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 23.0035051525 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000470 0.000000 0.001291 Rot= 1.000000 0.000000 -0.000575 0.000000 Ang= 0.07 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) = -200.968595917 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000141629 -0.000000015 0.000926589 2 9 -0.000144120 0.000000004 -0.000927457 3 1 -0.000002236 0.000000001 0.000003490 4 1 0.000004727 0.000000010 -0.000002622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927457 RMS 0.000382929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625275 RMS 0.000289187 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 5.0454D-01 8.8741D-02 Trust test= 1.01D+00 RLast= 2.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09745 R2 0.13055 0.28859 R3 -0.01100 -0.00757 0.58818 R4 -0.06263 -0.10735 -0.00944 0.08259 A1 0.00162 0.01212 0.00337 0.00172 0.01512 A2 -0.00920 -0.01837 -0.00362 0.01205 -0.00630 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01170 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00544 0.01913 0.29690 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04043716D-08 EMin= 3.76872357D-03 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00091103 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.95575 -0.00063 0.00000 0.00000 -0.00000 7.95575 R2 1.74921 -0.00031 -0.00001 -0.00000 -0.00001 1.74919 R3 1.74751 0.00000 -0.00000 0.00000 0.00000 1.74751 R4 6.21336 -0.00031 0.00001 -0.00021 -0.00020 6.21316 A1 2.59959 0.00001 0.00001 0.00112 0.00113 2.60072 A2 3.04161 -0.00003 -0.00000 0.00156 0.00156 3.04317 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-9.777503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.21 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9256 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.288 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 148.9455 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.2716 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793823 RMS(Int)= 0.00823162 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00823162 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823162 Iteration 1 RMS(Cart)= 0.00263595 RMS(Int)= 0.00273342 Iteration 2 RMS(Cart)= 0.00087530 RMS(Int)= 0.00302140 Iteration 3 RMS(Cart)= 0.00029066 RMS(Int)= 0.00322679 Iteration 4 RMS(Cart)= 0.00009652 RMS(Int)= 0.00330441 Iteration 5 RMS(Cart)= 0.00003205 RMS(Int)= 0.00333113 Iteration 6 RMS(Cart)= 0.00001064 RMS(Int)= 0.00334010 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00334309 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334408 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.322577 0.000018 -0.905629 2 9 0 0.340432 -0.000016 3.272088 3 1 0 0.949809 -0.000008 3.967651 4 1 0 -0.245345 0.000006 0.026727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.230000 0.000000 3 H 5.036647 0.924741 0.000000 4 H 0.935549 3.297803 4.118164 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2173.1785739 2.8111685 2.8075368 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8923277979 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.01D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002551 -0.000000 -0.003869 Rot= 1.000000 0.000000 -0.000251 -0.000000 Ang= -0.03 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) = -200.968457868 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.001042822 -0.000000162 0.011730159 2 9 -0.000137681 0.000000004 -0.000924833 3 1 -0.000005615 0.000000001 0.000005793 4 1 -0.000899526 0.000000157 -0.010811118 ------------------------------------------------------------------- Cartesian Forces: Max 0.011730159 RMS 0.004630045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007574148 RMS 0.003506895 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09745 R2 0.13055 0.28859 R3 -0.01100 -0.00757 0.58818 R4 -0.06263 -0.10735 -0.00944 0.08259 A1 0.00162 0.01212 0.00337 0.00172 0.01512 A2 -0.00920 -0.01837 -0.00362 0.01205 -0.00630 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01170 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00546 0.01912 0.29681 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03933611D-04 EMin= 3.76872327D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00919715 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00421 0.00000 0.00000 0.00000 7.99354 R2 1.76793 -0.00757 0.00000 -0.01878 -0.01878 1.74915 R3 1.74751 0.00000 0.00000 -0.00002 -0.00002 1.74749 R4 6.23194 0.00328 0.00000 0.01897 0.01897 6.25091 A1 2.60072 0.00001 0.00000 0.01292 0.01292 2.61364 A2 3.04566 0.00043 0.00000 -0.00177 -0.00177 3.04390 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.016281 0.001800 NO RMS Displacement 0.009186 0.001200 NO Predicted change in Energy=-1.020565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.323563 0.000018 -0.904346 2 9 0 0.345799 -0.000016 3.272357 3 1 0 0.947314 -0.000008 3.974715 4 1 0 -0.247231 0.000005 0.018111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.230000 0.000000 3 H 5.041861 0.924730 0.000000 4 H 0.925610 3.307839 4.132995 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2261.8878584 2.8102267 2.8067395 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.9412277676 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000499 0.000000 0.001271 Rot= 1.000000 0.000000 -0.000588 0.000000 Ang= 0.07 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) = -200.968561128 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000139734 -0.000000015 0.000902751 2 9 -0.000142222 0.000000003 -0.000903668 3 1 -0.000002357 0.000000001 0.000003514 4 1 0.000004845 0.000000011 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903668 RMS 0.000373204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609309 RMS 0.000281817 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9115D-02 Trust test= 1.01D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09751 R2 0.13066 0.28878 R3 -0.01098 -0.00753 0.58818 R4 -0.06268 -0.10744 -0.00946 0.08263 A1 0.00170 0.01228 0.00337 0.00164 0.01512 A2 -0.00905 -0.01807 -0.00362 0.01190 -0.00631 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01166 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00545 0.01913 0.29699 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14368622D-08 EMin= 3.76872338D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00093236 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00061 0.00000 0.00000 -0.00000 7.99354 R2 1.74915 -0.00030 -0.00001 -0.00000 -0.00001 1.74914 R3 1.74749 0.00000 -0.00000 0.00000 0.00000 1.74749 R4 6.25091 -0.00030 0.00001 -0.00021 -0.00020 6.25071 A1 2.61364 0.00001 0.00001 0.00115 0.00116 2.61479 A2 3.04390 -0.00003 -0.00000 0.00160 0.00160 3.04550 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.029659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.23 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9256 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.3078 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 149.7503 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.4025 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793635 RMS(Int)= 0.00823231 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00823231 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823231 Iteration 1 RMS(Cart)= 0.00263577 RMS(Int)= 0.00273411 Iteration 2 RMS(Cart)= 0.00087539 RMS(Int)= 0.00302218 Iteration 3 RMS(Cart)= 0.00029074 RMS(Int)= 0.00322768 Iteration 4 RMS(Cart)= 0.00009656 RMS(Int)= 0.00330536 Iteration 5 RMS(Cart)= 0.00003207 RMS(Int)= 0.00333209 Iteration 6 RMS(Cart)= 0.00001065 RMS(Int)= 0.00334107 Iteration 7 RMS(Cart)= 0.00000354 RMS(Int)= 0.00334407 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00334506 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.327364 0.000018 -0.916592 2 9 0 0.347819 -0.000016 3.279433 3 1 0 0.948433 -0.000008 3.982561 4 1 0 -0.246569 0.000006 0.015435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.250000 0.000000 3 H 5.062545 0.924731 0.000000 4 H 0.935523 3.317676 4.143202 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2278.8207183 2.7843132 2.7809154 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8305752693 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.03D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002538 -0.000000 -0.003866 Rot= 1.000000 0.000000 -0.000249 -0.000000 Ang= -0.03 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) = -200.968423885 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.001082641 -0.000000163 0.011708785 2 9 -0.000135937 0.000000004 -0.000901021 3 1 -0.000005658 0.000000001 0.000005677 4 1 -0.000941046 0.000000158 -0.010813441 ------------------------------------------------------------------- Cartesian Forces: Max 0.011708785 RMS 0.004627042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007568835 RMS 0.003504352 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09751 R2 0.13066 0.28878 R3 -0.01098 -0.00753 0.58818 R4 -0.06268 -0.10744 -0.00946 0.08263 A1 0.00170 0.01228 0.00337 0.00164 0.01512 A2 -0.00905 -0.01807 -0.00362 0.01190 -0.00631 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01166 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00547 0.01911 0.29690 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04106658D-04 EMin= 3.76872307D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00927605 RMS(Int)= 0.00004420 Iteration 2 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.03134 -0.00420 0.00000 0.00000 0.00000 8.03134 R2 1.76788 -0.00757 0.00000 -0.01879 -0.01879 1.74910 R3 1.74749 0.00000 0.00000 -0.00002 -0.00002 1.74747 R4 6.26950 0.00329 0.00000 0.01896 0.01896 6.28846 A1 2.61479 0.00001 0.00000 0.01323 0.01323 2.62802 A2 3.04793 0.00042 0.00000 -0.00170 -0.00170 3.04623 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003150 0.000300 NO Maximum Displacement 0.016283 0.001800 NO RMS Displacement 0.009264 0.001200 NO Predicted change in Energy=-1.021439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.328380 0.000019 -0.915304 2 9 0 0.353336 -0.000015 3.279664 3 1 0 0.945802 -0.000009 3.989658 4 1 0 -0.248438 0.000005 0.006818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.250000 0.000000 3 H 5.067761 0.924720 0.000000 4 H 0.925582 3.327710 4.158031 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2377.5976438 2.7833826 2.7801280 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8795626948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000526 0.000000 0.001251 Rot= 1.000000 0.000000 -0.000602 0.000000 Ang= 0.07 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) = -200.968527234 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000137845 -0.000000016 0.000879357 2 9 -0.000140310 0.000000003 -0.000880562 3 1 -0.000002508 0.000000001 0.000003610 4 1 0.000004972 0.000000011 -0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880562 RMS 0.000363707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593697 RMS 0.000274612 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9516D-02 Trust test= 1.01D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09757 R2 0.13077 0.28899 R3 -0.01096 -0.00749 0.58818 R4 -0.06273 -0.10754 -0.00948 0.08267 A1 0.00178 0.01245 0.00337 0.00156 0.01512 A2 -0.00890 -0.01776 -0.00362 0.01174 -0.00632 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01162 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00546 0.01912 0.29709 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28015607D-08 EMin= 3.76872318D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00096013 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000040 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 8.03134 -0.00059 0.00000 0.00000 -0.00000 8.03134 R2 1.74910 -0.00030 -0.00001 -0.00000 -0.00001 1.74908 R3 1.74747 0.00000 -0.00000 0.00000 0.00000 1.74747 R4 6.28846 -0.00029 0.00001 -0.00021 -0.00020 6.28826 A1 2.62802 0.00001 0.00001 0.00119 0.00120 2.62922 A2 3.04623 -0.00003 -0.00000 0.00164 0.00164 3.04788 A3 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-1.097813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.25 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9256 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.3277 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 150.5747 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.5363 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793446 RMS(Int)= 0.00823301 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00823301 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823301 Iteration 1 RMS(Cart)= 0.00263559 RMS(Int)= 0.00273481 Iteration 2 RMS(Cart)= 0.00087547 RMS(Int)= 0.00302297 Iteration 3 RMS(Cart)= 0.00029081 RMS(Int)= 0.00322857 Iteration 4 RMS(Cart)= 0.00009660 RMS(Int)= 0.00330630 Iteration 5 RMS(Cart)= 0.00003209 RMS(Int)= 0.00333307 Iteration 6 RMS(Cart)= 0.00001066 RMS(Int)= 0.00334206 Iteration 7 RMS(Cart)= 0.00000354 RMS(Int)= 0.00334505 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00334605 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.332200 0.000019 -0.927543 2 9 0 0.355379 -0.000015 3.286734 3 1 0 0.946908 -0.000009 3.997510 4 1 0 -0.247768 0.000006 0.004136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.270000 0.000000 3 H 5.088445 0.924721 0.000000 4 H 0.935498 3.337549 4.168247 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2396.2909242 2.7578401 2.7546699 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.7694259015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.04D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002528 -0.000000 -0.003864 Rot= 1.000000 0.000000 -0.000248 -0.000000 Ang= -0.03 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) = -200.968390774 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.001123403 -0.000000165 0.011687709 2 9 -0.000134243 0.000000003 -0.000878085 3 1 -0.000005718 0.000000001 0.000005596 4 1 -0.000983442 0.000000160 -0.010815221 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687709 RMS 0.004624120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007563584 RMS 0.003501865 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09757 R2 0.13077 0.28899 R3 -0.01096 -0.00749 0.58818 R4 -0.06273 -0.10754 -0.00948 0.08267 A1 0.00178 0.01245 0.00337 0.00156 0.01512 A2 -0.00890 -0.01776 -0.00362 0.01174 -0.00632 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01162 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00548 0.01910 0.29701 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04269698D-04 EMin= 3.76872287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00936146 RMS(Int)= 0.00004660 Iteration 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.06913 -0.00419 0.00000 0.00000 0.00000 8.06913 R2 1.76783 -0.00756 0.00000 -0.01879 -0.01879 1.74904 R3 1.74747 0.00000 0.00000 -0.00002 -0.00002 1.74745 R4 6.30705 0.00330 0.00000 0.01895 0.01895 6.32601 A1 2.62922 0.00001 0.00000 0.01357 0.01357 2.64279 A2 3.05026 0.00041 0.00000 -0.00163 -0.00163 3.04863 A3 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.016285 0.001800 NO RMS Displacement 0.009349 0.001200 NO Predicted change in Energy=-1.022264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.333252 0.000019 -0.926248 2 9 0 0.361057 -0.000015 3.286925 3 1 0 0.944130 -0.000009 4.004641 4 1 0 -0.249616 0.000005 -0.004481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.270000 0.000000 3 H 5.093660 0.924710 0.000000 4 H 0.925554 3.347578 4.183072 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2506.8848408 2.7569210 2.7538924 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.8184987809 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000552 0.000000 0.001231 Rot= 1.000000 0.000000 -0.000618 0.000000 Ang= 0.07 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) = -200.968494206 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000136013 -0.000000016 0.000856909 2 9 -0.000138538 0.000000003 -0.000858583 3 1 -0.000002648 0.000000002 0.000003726 4 1 0.000005173 0.000000011 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858583 RMS 0.000354636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578776 RMS 0.000267726 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D-01 8.9950D-02 Trust test= 1.01D+00 RLast= 3.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09763 R2 0.13088 0.28921 R3 -0.01094 -0.00745 0.58818 R4 -0.06279 -0.10764 -0.00951 0.08272 A1 0.00187 0.01262 0.00337 0.00148 0.01512 A2 -0.00874 -0.01744 -0.00363 0.01159 -0.00633 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01158 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00547 0.01911 0.29721 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44645859D-08 EMin= 3.76872297D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00099286 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000043 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 8.06913 -0.00058 0.00000 0.00000 -0.00000 8.06913 R2 1.74904 -0.00029 -0.00001 -0.00000 -0.00001 1.74903 R3 1.74745 0.00000 -0.00000 0.00000 0.00000 1.74745 R4 6.32601 -0.00029 0.00001 -0.00021 -0.00020 6.32580 A1 2.64279 0.00001 0.00001 0.00123 0.00124 2.64402 A2 3.04863 -0.00003 -0.00000 0.00170 0.00170 3.05033 A3 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.180205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.27 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9256 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.3476 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 151.4205 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.6737 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793255 RMS(Int)= 0.00823371 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00823371 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823371 Iteration 1 RMS(Cart)= 0.00263541 RMS(Int)= 0.00273551 Iteration 2 RMS(Cart)= 0.00087556 RMS(Int)= 0.00302377 Iteration 3 RMS(Cart)= 0.00029089 RMS(Int)= 0.00322948 Iteration 4 RMS(Cart)= 0.00009665 RMS(Int)= 0.00330727 Iteration 5 RMS(Cart)= 0.00003211 RMS(Int)= 0.00333405 Iteration 6 RMS(Cart)= 0.00001067 RMS(Int)= 0.00334305 Iteration 7 RMS(Cart)= 0.00000354 RMS(Int)= 0.00334605 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00334705 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.337095 0.000019 -0.938480 2 9 0 0.363126 -0.000015 3.293988 3 1 0 0.945220 -0.000009 4.012499 4 1 0 -0.248932 0.000006 -0.007170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.290000 0.000000 3 H 5.114345 0.924712 0.000000 4 H 0.935474 3.357419 4.193297 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2527.6776918 2.7317424 2.7287933 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.7088688521 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.05D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002521 -0.000000 -0.003863 Rot= 1.000000 0.000000 -0.000247 -0.000000 Ang= -0.03 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) = -200.968358484 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.001165366 -0.000000166 0.011667481 2 9 -0.000132776 0.000000003 -0.000856528 3 1 -0.000005749 0.000000001 0.000005486 4 1 -0.001026841 0.000000162 -0.010816439 ------------------------------------------------------------------- Cartesian Forces: Max 0.011667481 RMS 0.004621411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558583 RMS 0.003499534 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09763 R2 0.13088 0.28921 R3 -0.01094 -0.00745 0.58818 R4 -0.06279 -0.10764 -0.00951 0.08272 A1 0.00187 0.01262 0.00337 0.00148 0.01512 A2 -0.00874 -0.01744 -0.00363 0.01159 -0.00633 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01158 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00549 0.01909 0.29713 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04415896D-04 EMin= 3.76872266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00945000 RMS(Int)= 0.00004915 Iteration 2 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10692 -0.00418 0.00000 0.00000 0.00000 8.10692 R2 1.76779 -0.00756 0.00000 -0.01880 -0.01880 1.74899 R3 1.74745 0.00000 0.00000 -0.00002 -0.00002 1.74743 R4 6.34460 0.00331 0.00000 0.01894 0.01894 6.36355 A1 2.64402 0.00001 0.00000 0.01391 0.01391 2.65794 A2 3.05265 0.00041 0.00000 -0.00154 -0.00154 3.05111 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.016284 0.001800 NO RMS Displacement 0.009436 0.001200 NO Predicted change in Energy=-1.023005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.338186 0.000019 -0.937176 2 9 0 0.368972 -0.000015 3.294139 3 1 0 0.942288 -0.000009 4.019660 4 1 0 -0.250756 0.000005 -0.015787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.290000 0.000000 3 H 5.119554 0.924701 0.000000 4 H 0.925527 3.367443 4.208110 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2652.1384067 2.7308351 2.7280262 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.7580247421 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000577 0.000000 0.001214 Rot= 1.000000 0.000000 -0.000634 0.000000 Ang= 0.07 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) = -200.968461991 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000134336 -0.000000016 0.000836261 2 9 -0.000137029 0.000000002 -0.000838058 3 1 -0.000002757 0.000000002 0.000003771 4 1 0.000005450 0.000000012 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838058 RMS 0.000346236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564973 RMS 0.000261357 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0404D-02 Trust test= 1.01D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09768 R2 0.13100 0.28945 R3 -0.01092 -0.00740 0.58818 R4 -0.06284 -0.10775 -0.00953 0.08277 A1 0.00195 0.01279 0.00337 0.00139 0.01512 A2 -0.00857 -0.01710 -0.00363 0.01142 -0.00634 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01154 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00549 0.01910 0.29734 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.62319340D-08 EMin= 3.76872275D-03 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00102621 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.10692 -0.00056 0.00000 0.00000 -0.00000 8.10692 R2 1.74899 -0.00028 -0.00001 -0.00000 -0.00001 1.74898 R3 1.74743 0.00000 -0.00000 0.00000 0.00000 1.74743 R4 6.36355 -0.00028 0.00001 -0.00022 -0.00021 6.36334 A1 2.65794 0.00001 0.00001 0.00127 0.00128 2.65921 A2 3.05111 -0.00003 -0.00000 0.00176 0.00176 3.05287 A3 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-1.267754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.29 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9255 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.3674 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 152.2886 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.8157 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793062 RMS(Int)= 0.00823443 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00823443 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00823443 Iteration 1 RMS(Cart)= 0.00263523 RMS(Int)= 0.00273622 Iteration 2 RMS(Cart)= 0.00087565 RMS(Int)= 0.00302458 Iteration 3 RMS(Cart)= 0.00029097 RMS(Int)= 0.00323040 Iteration 4 RMS(Cart)= 0.00009669 RMS(Int)= 0.00330824 Iteration 5 RMS(Cart)= 0.00003213 RMS(Int)= 0.00333505 Iteration 6 RMS(Cart)= 0.00001068 RMS(Int)= 0.00334406 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00334707 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00334807 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.342053 0.000019 -0.949399 2 9 0 0.371065 -0.000015 3.301197 3 1 0 0.943364 -0.000009 4.027522 4 1 0 -0.250056 0.000006 -0.018482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.310000 0.000000 3 H 5.140237 0.924702 0.000000 4 H 0.935451 3.377286 4.218341 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2675.3415267 2.7060138 2.7032795 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.6488953265 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002517 -0.000000 -0.003860 Rot= 1.000000 0.000000 -0.000247 -0.000000 Ang= -0.03 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) = -200.968326946 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.001208724 -0.000000167 0.011648506 2 9 -0.000131531 0.000000003 -0.000836314 3 1 -0.000005763 0.000000001 0.000005304 4 1 -0.001071430 0.000000163 -0.010817496 ------------------------------------------------------------------- Cartesian Forces: Max 0.011648506 RMS 0.004619088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007554116 RMS 0.003497487 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09768 R2 0.13100 0.28945 R3 -0.01092 -0.00740 0.58818 R4 -0.06284 -0.10775 -0.00953 0.08277 A1 0.00195 0.01279 0.00337 0.00139 0.01512 A2 -0.00857 -0.01710 -0.00363 0.01142 -0.00634 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01154 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00551 0.01908 0.29725 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04563658D-04 EMin= 3.76872243D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953719 RMS(Int)= 0.00005177 Iteration 2 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 8.14472 -0.00417 0.00000 0.00000 0.00000 8.14472 R2 1.76775 -0.00755 0.00000 -0.01880 -0.01880 1.74895 R3 1.74743 0.00000 0.00000 -0.00002 -0.00002 1.74741 R4 6.38215 0.00332 0.00000 0.01894 0.01894 6.40108 A1 2.65921 0.00001 0.00000 0.01426 0.01426 2.67347 A2 3.05513 0.00040 0.00000 -0.00146 -0.00146 3.05367 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.016277 0.001800 NO RMS Displacement 0.009523 0.001200 NO Predicted change in Energy=-1.023754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.343181 0.000019 -0.948081 2 9 0 0.377080 -0.000015 3.301310 3 1 0 0.940275 -0.000009 4.034704 4 1 0 -0.251855 0.000005 -0.027095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.310000 0.000000 3 H 5.145426 0.924692 0.000000 4 H 0.925503 3.387306 4.233130 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2816.0149829 2.7051196 2.7025235 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.6981356765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000605 0.000000 0.001201 Rot= 1.000000 0.000000 -0.000649 0.000000 Ang= 0.07 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) = -200.968430533 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000132823 -0.000000016 0.000817223 2 9 -0.000135693 0.000000002 -0.000818648 3 1 -0.000002850 0.000000002 0.000003745 4 1 0.000005719 0.000000012 -0.000002320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818648 RMS 0.000338397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552113 RMS 0.000255423 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.0454D-01 9.0868D-02 Trust test= 1.01D+00 RLast= 3.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09774 R2 0.13112 0.28968 R3 -0.01090 -0.00736 0.58818 R4 -0.06289 -0.10785 -0.00955 0.08281 A1 0.00204 0.01297 0.00337 0.00130 0.01512 A2 -0.00840 -0.01675 -0.00363 0.01124 -0.00635 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01150 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00550 0.01909 0.29745 0.58822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.78983728D-08 EMin= 3.76872252D-03 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00105635 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.14472 -0.00055 0.00000 0.00000 -0.00000 8.14472 R2 1.74895 -0.00028 -0.00001 -0.00000 -0.00001 1.74893 R3 1.74741 0.00000 -0.00000 0.00000 0.00000 1.74742 R4 6.40108 -0.00027 0.00001 -0.00022 -0.00021 6.40087 A1 2.67347 0.00001 0.00001 0.00130 0.00131 2.67478 A2 3.05367 -0.00002 -0.00000 0.00182 0.00182 3.05550 A3 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.350957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.31 -DE/DX = -0.0006 ! ! R2 R(1,4) 0.9255 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.3873 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 153.1788 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 174.9625 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00792867 RMS(Int)= 0.00823515 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00823515 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823515 Iteration 1 RMS(Cart)= 0.00263504 RMS(Int)= 0.00273694 Iteration 2 RMS(Cart)= 0.00087575 RMS(Int)= 0.00302540 Iteration 3 RMS(Cart)= 0.00029105 RMS(Int)= 0.00323133 Iteration 4 RMS(Cart)= 0.00009673 RMS(Int)= 0.00330923 Iteration 5 RMS(Cart)= 0.00003215 RMS(Int)= 0.00333606 Iteration 6 RMS(Cart)= 0.00001068 RMS(Int)= 0.00334508 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00334809 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00334909 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00334942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.347070 0.000019 -0.960295 2 9 0 0.379194 -0.000015 3.308363 3 1 0 0.941336 -0.000009 4.042565 4 1 0 -0.251142 0.000006 -0.029797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.330000 0.000000 3 H 5.166101 0.924693 0.000000 4 H 0.935430 3.397151 4.243364 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2841.9486450 2.6806493 2.6781232 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5895015128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.06D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002510 -0.000000 -0.003854 Rot= 1.000000 0.000000 -0.000246 -0.000000 Ang= -0.03 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) = -200.968296123 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.001253393 -0.000000168 0.011630383 2 9 -0.000130372 0.000000002 -0.000816964 3 1 -0.000005782 0.000000001 0.000005079 4 1 -0.001117239 0.000000164 -0.010818498 ------------------------------------------------------------------- Cartesian Forces: Max 0.011630383 RMS 0.004617083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007550100 RMS 0.003495675 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09774 R2 0.13112 0.28968 R3 -0.01090 -0.00736 0.58818 R4 -0.06289 -0.10785 -0.00955 0.08281 A1 0.00204 0.01297 0.00337 0.00130 0.01512 A2 -0.00840 -0.01675 -0.00363 0.01124 -0.00635 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01150 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00552 0.01908 0.29737 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04726392D-04 EMin= 3.76872219D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962192 RMS(Int)= 0.00005441 Iteration 2 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.18251 -0.00416 0.00000 0.00000 0.00000 8.18251 R2 1.76771 -0.00755 0.00000 -0.01881 -0.01881 1.74890 R3 1.74742 0.00000 0.00000 -0.00002 -0.00002 1.74740 R4 6.41968 0.00333 0.00000 0.01893 0.01893 6.43861 A1 2.67478 0.00001 0.00000 0.01460 0.01460 2.68938 A2 3.05769 0.00039 0.00000 -0.00138 -0.00138 3.05631 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.016263 0.001800 NO RMS Displacement 0.009607 0.001200 NO Predicted change in Energy=-1.024579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.348231 0.000019 -0.958960 2 9 0 0.385379 -0.000015 3.308441 3 1 0 0.938088 -0.000010 4.049759 4 1 0 -0.252918 0.000005 -0.038403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.330000 0.000000 3 H 5.171255 0.924683 0.000000 4 H 0.925479 3.407167 4.258117 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3001.6415858 2.6797694 2.6773791 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.6388306207 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000639 0.000000 0.001193 Rot= 1.000000 0.000000 -0.000665 0.000000 Ang= 0.08 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) = -200.968399796 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000131385 -0.000000016 0.000798831 2 9 -0.000134425 0.000000002 -0.000799915 3 1 -0.000002923 0.000000002 0.000003696 4 1 0.000005963 0.000000012 -0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799915 RMS 0.000330831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539709 RMS 0.000249700 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 5.0454D-01 9.1342D-02 Trust test= 1.01D+00 RLast= 3.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09781 R2 0.13124 0.28991 R3 -0.01087 -0.00731 0.58818 R4 -0.06294 -0.10795 -0.00957 0.08286 A1 0.00212 0.01314 0.00337 0.00122 0.01512 A2 -0.00821 -0.01639 -0.00364 0.01106 -0.00636 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01146 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00551 0.01909 0.29756 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.93626660D-08 EMin= 3.76872228D-03 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00108159 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.18251 -0.00054 0.00000 0.00000 -0.00000 8.18251 R2 1.74890 -0.00027 -0.00001 -0.00000 -0.00001 1.74889 R3 1.74740 0.00000 -0.00000 0.00000 0.00000 1.74740 R4 6.43861 -0.00027 0.00001 -0.00022 -0.00021 6.43841 A1 2.68938 0.00001 0.00001 0.00132 0.00133 2.69071 A2 3.05631 -0.00002 -0.00000 0.00188 0.00188 3.05819 A3 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-1.424237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.33 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9255 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.4072 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 154.0902 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.1137 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00792674 RMS(Int)= 0.00823587 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00823587 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823587 Iteration 1 RMS(Cart)= 0.00263486 RMS(Int)= 0.00273766 Iteration 2 RMS(Cart)= 0.00087584 RMS(Int)= 0.00302622 Iteration 3 RMS(Cart)= 0.00029114 RMS(Int)= 0.00323226 Iteration 4 RMS(Cart)= 0.00009678 RMS(Int)= 0.00331022 Iteration 5 RMS(Cart)= 0.00003217 RMS(Int)= 0.00333707 Iteration 6 RMS(Cart)= 0.00001069 RMS(Int)= 0.00334610 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00334911 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00335012 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00335045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.352138 0.000019 -0.971163 2 9 0 0.387513 -0.000015 3.315492 3 1 0 0.939139 -0.000010 4.057617 4 1 0 -0.252195 0.000006 -0.041109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.350000 0.000000 3 H 5.191919 0.924684 0.000000 4 H 0.935409 3.417015 4.268352 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3030.6776674 2.6556438 2.6533188 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5306844907 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002500 -0.000000 -0.003847 Rot= 1.000000 0.000000 -0.000244 -0.000000 Ang= -0.03 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) = -200.968265996 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.001299144 -0.000000168 0.011612581 2 9 -0.000129220 0.000000002 -0.000798119 3 1 -0.000005806 0.000000001 0.000004839 4 1 -0.001164118 0.000000165 -0.010819301 ------------------------------------------------------------------- Cartesian Forces: Max 0.011612581 RMS 0.004615247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007546320 RMS 0.003493988 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09781 R2 0.13124 0.28991 R3 -0.01087 -0.00731 0.58818 R4 -0.06294 -0.10795 -0.00957 0.08286 A1 0.00212 0.01314 0.00337 0.00122 0.01512 A2 -0.00821 -0.01639 -0.00364 0.01106 -0.00636 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01146 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00553 0.01907 0.29748 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04898161D-04 EMin= 3.76872194D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00970403 RMS(Int)= 0.00005708 Iteration 2 RMS(Cart)= 0.00004963 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00415 0.00000 0.00000 0.00000 8.22031 R2 1.76767 -0.00755 0.00000 -0.01881 -0.01881 1.74886 R3 1.74740 0.00000 0.00000 -0.00002 -0.00002 1.74738 R4 6.45722 0.00334 0.00000 0.01892 0.01892 6.47615 A1 2.69071 0.00001 0.00000 0.01494 0.01494 2.70565 A2 3.06032 0.00038 0.00000 -0.00131 -0.00131 3.05901 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.016244 0.001800 NO RMS Displacement 0.009688 0.001200 NO Predicted change in Energy=-1.025448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.353328 0.000019 -0.969808 2 9 0 0.393868 -0.000014 3.315539 3 1 0 0.935729 -0.000010 4.064811 4 1 0 -0.253950 0.000005 -0.049704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.350000 0.000000 3 H 5.197024 0.924674 0.000000 4 H 0.925455 3.427029 4.283056 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3212.8345099 2.6547794 2.6525876 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5801056811 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.92D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000678 0.000000 0.001191 Rot= 1.000000 0.000000 -0.000680 0.000000 Ang= 0.08 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) = -200.968369759 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000129970 -0.000000016 0.000780735 2 9 -0.000133167 0.000000001 -0.000781590 3 1 -0.000002983 0.000000002 0.000003629 4 1 0.000006181 0.000000013 -0.000002774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781590 RMS 0.000323409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527550 RMS 0.000244090 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 5.0454D-01 9.1825D-02 Trust test= 1.01D+00 RLast= 3.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09787 R2 0.13136 0.29014 R3 -0.01085 -0.00727 0.58818 R4 -0.06300 -0.10805 -0.00959 0.08290 A1 0.00221 0.01331 0.00337 0.00113 0.01512 A2 -0.00803 -0.01601 -0.00364 0.01087 -0.00637 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01141 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00553 0.01908 0.29767 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.06031348D-08 EMin= 3.76872203D-03 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00110195 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.22031 -0.00053 0.00000 0.00000 -0.00000 8.22031 R2 1.74886 -0.00026 -0.00001 -0.00000 -0.00001 1.74884 R3 1.74738 0.00000 -0.00000 0.00000 0.00000 1.74738 R4 6.47615 -0.00026 0.00001 -0.00022 -0.00020 6.47594 A1 2.70565 0.00001 0.00001 0.00134 0.00135 2.70700 A2 3.05901 -0.00002 -0.00000 0.00192 0.00192 3.06093 A3 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-1.486400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.35 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9255 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.427 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 155.0224 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.2681 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00792482 RMS(Int)= 0.00823659 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00823659 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823659 Iteration 1 RMS(Cart)= 0.00263469 RMS(Int)= 0.00273838 Iteration 2 RMS(Cart)= 0.00087593 RMS(Int)= 0.00302703 Iteration 3 RMS(Cart)= 0.00029122 RMS(Int)= 0.00323318 Iteration 4 RMS(Cart)= 0.00009682 RMS(Int)= 0.00331119 Iteration 5 RMS(Cart)= 0.00003219 RMS(Int)= 0.00333808 Iteration 6 RMS(Cart)= 0.00001070 RMS(Int)= 0.00334711 Iteration 7 RMS(Cart)= 0.00000356 RMS(Int)= 0.00335013 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00335113 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00335147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.357248 0.000019 -0.982001 2 9 0 0.396018 -0.000015 3.322589 3 1 0 0.936771 -0.000010 4.072663 4 1 0 -0.253221 0.000006 -0.052414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.370000 0.000000 3 H 5.217673 0.924676 0.000000 4 H 0.935389 3.436881 4.293290 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3245.4259165 2.6309924 2.6288613 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.4724402735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.08D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002484 -0.000000 -0.003839 Rot= 1.000000 0.000000 -0.000241 -0.000000 Ang= -0.03 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) = -200.968236555 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.001345766 -0.000000169 0.011594813 2 9 -0.000128054 0.000000002 -0.000779617 3 1 -0.000005828 0.000000001 0.000004588 4 1 -0.001211884 0.000000165 -0.010819784 ------------------------------------------------------------------- Cartesian Forces: Max 0.011594813 RMS 0.004613489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007542648 RMS 0.003492361 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09787 R2 0.13136 0.29014 R3 -0.01085 -0.00727 0.58818 R4 -0.06300 -0.10805 -0.00959 0.08290 A1 0.00221 0.01331 0.00337 0.00113 0.01512 A2 -0.00803 -0.01601 -0.00364 0.01087 -0.00637 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01141 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00555 0.01906 0.29758 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05071162D-04 EMin= 3.76872169D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00978313 RMS(Int)= 0.00005977 Iteration 2 RMS(Cart)= 0.00005211 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.25810 -0.00414 0.00000 0.00000 0.00000 8.25810 R2 1.76763 -0.00754 0.00000 -0.01882 -0.01882 1.74881 R3 1.74738 0.00000 0.00000 -0.00002 -0.00002 1.74736 R4 6.49476 0.00335 0.00000 0.01892 0.01892 6.51368 A1 2.70700 0.00001 0.00000 0.01527 0.01527 2.72227 A2 3.06299 0.00037 0.00000 -0.00124 -0.00124 3.06175 A3 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003155 0.000300 NO Maximum Displacement 0.016217 0.001800 NO RMS Displacement 0.009767 0.001200 NO Predicted change in Energy=-1.026325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.358465 0.000019 -0.980620 2 9 0 0.402543 -0.000014 3.322607 3 1 0 0.933199 -0.000010 4.079846 4 1 0 -0.254957 0.000005 -0.060996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.370000 0.000000 3 H 5.222712 0.924666 0.000000 4 H 0.925432 3.446893 4.307933 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3454.3078828 2.6301447 2.6281436 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.5219555804 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000721 0.000000 0.001195 Rot= 1.000000 0.000000 -0.000694 0.000000 Ang= 0.08 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) = -200.968340408 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000128561 -0.000000016 0.000762925 2 9 -0.000131906 0.000000001 -0.000763577 3 1 -0.000003033 0.000000002 0.000003540 4 1 0.000006377 0.000000013 -0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763577 RMS 0.000316110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515602 RMS 0.000238576 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2311D-02 Trust test= 1.01D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09794 R2 0.13149 0.29037 R3 -0.01083 -0.00723 0.58818 R4 -0.06305 -0.10815 -0.00961 0.08294 A1 0.00229 0.01348 0.00337 0.00105 0.01512 A2 -0.00783 -0.01562 -0.00364 0.01068 -0.00638 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01137 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00554 0.01907 0.29777 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16666476D-08 EMin= 3.76872176D-03 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00111857 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.25810 -0.00052 0.00000 0.00000 -0.00000 8.25810 R2 1.74881 -0.00026 -0.00001 -0.00000 -0.00001 1.74880 R3 1.74736 0.00000 -0.00000 0.00000 0.00000 1.74737 R4 6.51368 -0.00026 0.00001 -0.00021 -0.00020 6.51348 A1 2.72227 0.00001 0.00001 0.00135 0.00136 2.72364 A2 3.06175 -0.00002 -0.00000 0.00196 0.00196 3.06370 A3 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-1.539865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.37 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9254 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.4469 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 155.9747 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.4253 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00792293 RMS(Int)= 0.00823730 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00823730 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823730 Iteration 1 RMS(Cart)= 0.00263451 RMS(Int)= 0.00273908 Iteration 2 RMS(Cart)= 0.00087602 RMS(Int)= 0.00302784 Iteration 3 RMS(Cart)= 0.00029130 RMS(Int)= 0.00323409 Iteration 4 RMS(Cart)= 0.00009686 RMS(Int)= 0.00331216 Iteration 5 RMS(Cart)= 0.00003221 RMS(Int)= 0.00333906 Iteration 6 RMS(Cart)= 0.00001071 RMS(Int)= 0.00334811 Iteration 7 RMS(Cart)= 0.00000356 RMS(Int)= 0.00335113 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00335214 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00335247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.362396 0.000019 -0.992802 2 9 0 0.404708 -0.000014 3.329657 3 1 0 0.934232 -0.000010 4.087690 4 1 0 -0.254225 0.000006 -0.063708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.390000 0.000000 3 H 5.243342 0.924667 0.000000 4 H 0.935370 3.456749 4.318163 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3491.0300043 2.6066902 2.6047453 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.4147641382 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002465 -0.000000 -0.003830 Rot= 1.000000 0.000000 -0.000238 -0.000000 Ang= -0.03 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) = -200.968207787 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.001393125 -0.000000169 0.011576978 2 9 -0.000126882 0.000000002 -0.000761413 3 1 -0.000005842 0.000000001 0.000004323 4 1 -0.001260401 0.000000165 -0.010819889 ------------------------------------------------------------------- Cartesian Forces: Max 0.011576978 RMS 0.004611776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007539039 RMS 0.003490768 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09794 R2 0.13149 0.29037 R3 -0.01083 -0.00723 0.58818 R4 -0.06305 -0.10815 -0.00961 0.08294 A1 0.00229 0.01348 0.00337 0.00105 0.01512 A2 -0.00783 -0.01562 -0.00364 0.01068 -0.00638 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01137 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00556 0.01906 0.29769 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05241236D-04 EMin= 3.76872142D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00985873 RMS(Int)= 0.00006246 Iteration 2 RMS(Cart)= 0.00005460 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.29590 -0.00413 0.00000 0.00000 0.00000 8.29590 R2 1.76759 -0.00754 0.00000 -0.01882 -0.01882 1.74877 R3 1.74737 0.00000 0.00000 -0.00002 -0.00002 1.74735 R4 6.53231 0.00336 0.00000 0.01892 0.01892 6.55123 A1 2.72364 0.00001 0.00000 0.01560 0.01560 2.73923 A2 3.06570 0.00036 0.00000 -0.00117 -0.00117 3.06453 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.016184 0.001800 NO RMS Displacement 0.009842 0.001200 NO Predicted change in Energy=-1.027186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.363638 0.000019 -0.991393 2 9 0 0.411401 -0.000014 3.329650 3 1 0 0.930496 -0.000010 4.094851 4 1 0 -0.255941 0.000006 -0.072272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.390000 0.000000 3 H 5.248300 0.924657 0.000000 4 H 0.925409 3.466759 4.332730 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3731.9494552 2.6058603 2.6040420 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.4643749999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000766 0.000000 0.001205 Rot= 1.000000 0.000000 -0.000708 0.000000 Ang= 0.08 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) = -200.968311728 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000127155 -0.000000015 0.000745455 2 9 -0.000130635 0.000000001 -0.000745877 3 1 -0.000003080 0.000000002 0.000003446 4 1 0.000006560 0.000000013 -0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745877 RMS 0.000308942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503875 RMS 0.000233165 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 5.0454D-01 9.2795D-02 Trust test= 1.01D+00 RLast= 3.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09801 R2 0.13161 0.29060 R3 -0.01081 -0.00719 0.58818 R4 -0.06311 -0.10825 -0.00963 0.08298 A1 0.00237 0.01364 0.00337 0.00097 0.01512 A2 -0.00764 -0.01522 -0.00364 0.01048 -0.00639 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01133 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00556 0.01907 0.29787 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26854227D-08 EMin= 3.76872150D-03 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00113399 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.29590 -0.00050 0.00000 0.00000 -0.00000 8.29590 R2 1.74877 -0.00025 -0.00001 -0.00000 -0.00001 1.74876 R3 1.74735 0.00000 -0.00000 0.00000 0.00000 1.74735 R4 6.55123 -0.00025 0.00001 -0.00021 -0.00020 6.55103 A1 2.73923 0.00001 0.00001 0.00137 0.00138 2.74061 A2 3.06453 -0.00002 -0.00000 0.00199 0.00199 3.06652 A3 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.591263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.39 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9254 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9247 -DE/DX = 0.0 ! ! R4 R(2,4) 3.4668 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 156.9465 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.5846 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00792107 RMS(Int)= 0.00823799 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00823799 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823799 Iteration 1 RMS(Cart)= 0.00263434 RMS(Int)= 0.00273977 Iteration 2 RMS(Cart)= 0.00087611 RMS(Int)= 0.00302862 Iteration 3 RMS(Cart)= 0.00029137 RMS(Int)= 0.00323498 Iteration 4 RMS(Cart)= 0.00009690 RMS(Int)= 0.00331310 Iteration 5 RMS(Cart)= 0.00003223 RMS(Int)= 0.00334003 Iteration 6 RMS(Cart)= 0.00001072 RMS(Int)= 0.00334909 Iteration 7 RMS(Cart)= 0.00000356 RMS(Int)= 0.00335211 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00335312 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00335346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.367578 0.000019 -1.003562 2 9 0 0.413582 -0.000014 3.336701 3 1 0 0.931523 -0.000010 4.102685 4 1 0 -0.255208 0.000006 -0.074986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.410000 0.000000 3 H 5.268911 0.924659 0.000000 4 H 0.935351 3.476620 4.342956 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3773.5895066 2.5827321 2.5809657 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.3576510903 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.09D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002445 -0.000000 -0.003820 Rot= 1.000000 0.000000 -0.000235 -0.000000 Ang= -0.03 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) = -200.968179682 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.001441163 -0.000000168 0.011559040 2 9 -0.000125695 0.000000001 -0.000743532 3 1 -0.000005856 0.000000001 0.000004055 4 1 -0.001309612 0.000000165 -0.010819563 ------------------------------------------------------------------- Cartesian Forces: Max 0.011559040 RMS 0.004610089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007535470 RMS 0.003489199 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09801 R2 0.13161 0.29060 R3 -0.01081 -0.00719 0.58818 R4 -0.06311 -0.10825 -0.00963 0.08298 A1 0.00237 0.01364 0.00337 0.00097 0.01512 A2 -0.00764 -0.01522 -0.00364 0.01048 -0.00639 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01133 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00558 0.01905 0.29780 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05407538D-04 EMin= 3.76872115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00993188 RMS(Int)= 0.00006518 Iteration 2 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33369 -0.00412 0.00000 0.00000 0.00000 8.33369 R2 1.76756 -0.00754 0.00000 -0.01883 -0.01883 1.74873 R3 1.74735 0.00000 0.00000 -0.00002 -0.00002 1.74733 R4 6.56986 0.00337 0.00000 0.01891 0.01891 6.58877 A1 2.74061 0.00001 0.00000 0.01592 0.01592 2.75653 A2 3.06845 0.00035 0.00000 -0.00110 -0.00110 3.06735 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003157 0.000300 NO Maximum Displacement 0.016144 0.001800 NO RMS Displacement 0.009914 0.001200 NO Predicted change in Energy=-1.028029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.368844 0.000019 -1.002120 2 9 0 0.420443 -0.000014 3.336673 3 1 0 0.927620 -0.000011 4.109814 4 1 0 -0.256901 0.000006 -0.083529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.410000 0.000000 3 H 5.273774 0.924649 0.000000 4 H 0.925387 3.486628 4.357433 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4053.3265150 2.5819212 2.5802776 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.4073586825 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000813 0.000000 0.001220 Rot= 1.000000 0.000000 -0.000722 0.000000 Ang= 0.08 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) = -200.968283710 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000125745 -0.000000015 0.000728310 2 9 -0.000129324 0.000000001 -0.000728569 3 1 -0.000003150 0.000000002 0.000003397 4 1 0.000006729 0.000000013 -0.000003139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728569 RMS 0.000301919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492375 RMS 0.000227858 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3279D-02 Trust test= 1.01D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09807 R2 0.13174 0.29083 R3 -0.01079 -0.00715 0.58818 R4 -0.06316 -0.10834 -0.00965 0.08302 A1 0.00245 0.01380 0.00337 0.00089 0.01512 A2 -0.00743 -0.01481 -0.00364 0.01028 -0.00640 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01129 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00557 0.01906 0.29798 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39292498D-08 EMin= 3.76872122D-03 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00115305 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000062 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 8.33369 -0.00049 0.00000 0.00000 -0.00000 8.33369 R2 1.74873 -0.00025 -0.00001 -0.00000 -0.00001 1.74871 R3 1.74733 0.00000 -0.00000 0.00000 0.00000 1.74734 R4 6.58877 -0.00024 0.00001 -0.00021 -0.00019 6.58858 A1 2.75653 0.00001 0.00001 0.00138 0.00140 2.75792 A2 3.06735 -0.00001 -0.00000 0.00203 0.00203 3.06938 A3 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.653930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.41 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9254 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.4866 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 157.9373 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.746 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791925 RMS(Int)= 0.00823867 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00823867 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823867 Iteration 1 RMS(Cart)= 0.00263417 RMS(Int)= 0.00274045 Iteration 2 RMS(Cart)= 0.00087620 RMS(Int)= 0.00302940 Iteration 3 RMS(Cart)= 0.00029145 RMS(Int)= 0.00323586 Iteration 4 RMS(Cart)= 0.00009695 RMS(Int)= 0.00331404 Iteration 5 RMS(Cart)= 0.00003225 RMS(Int)= 0.00334099 Iteration 6 RMS(Cart)= 0.00001073 RMS(Int)= 0.00335006 Iteration 7 RMS(Cart)= 0.00000357 RMS(Int)= 0.00335308 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00335409 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00335443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.372795 0.000019 -1.014279 2 9 0 0.422642 -0.000014 3.343723 3 1 0 0.928637 -0.000011 4.117640 4 1 0 -0.256165 0.000006 -0.086247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.430000 0.000000 3 H 5.294366 0.924651 0.000000 4 H 0.935332 3.496494 4.367656 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4101.0767269 2.5591131 2.5575171 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.3010955922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002426 -0.000000 -0.003811 Rot= 1.000000 0.000000 -0.000233 -0.000000 Ang= -0.03 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) = -200.968152227 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.001489933 -0.000000168 0.011540946 2 9 -0.000124456 0.000000001 -0.000726063 3 1 -0.000005903 0.000000001 0.000003821 4 1 -0.001359574 0.000000165 -0.010818703 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540946 RMS 0.004608406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007531900 RMS 0.003487635 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09807 R2 0.13174 0.29083 R3 -0.01079 -0.00715 0.58818 R4 -0.06316 -0.10834 -0.00965 0.08302 A1 0.00245 0.01380 0.00337 0.00089 0.01512 A2 -0.00743 -0.01481 -0.00364 0.01028 -0.00640 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01129 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00559 0.01904 0.29790 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05570494D-04 EMin= 3.76872087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01000734 RMS(Int)= 0.00006805 Iteration 2 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 8.37149 -0.00411 0.00000 0.00000 0.00000 8.37149 R2 1.76752 -0.00753 0.00000 -0.01883 -0.01883 1.74869 R3 1.74734 -0.00000 0.00000 -0.00002 -0.00002 1.74732 R4 6.60742 0.00338 0.00000 0.01891 0.01891 6.62632 A1 2.75792 0.00001 0.00000 0.01625 0.01625 2.77417 A2 3.07123 0.00033 0.00000 -0.00102 -0.00102 3.07021 A3 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.016100 0.001800 NO RMS Displacement 0.009989 0.001200 NO Predicted change in Energy=-1.028855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.374088 0.000019 -1.012800 2 9 0 0.429676 -0.000014 3.343674 3 1 0 0.924562 -0.000011 4.124730 4 1 0 -0.257832 0.000006 -0.094767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.430000 0.000000 3 H 5.299123 0.924641 0.000000 4 H 0.925365 3.506500 4.382032 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4428.6601306 2.5583217 2.5568447 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.3509004672 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000859 0.000000 0.001239 Rot= 1.000000 0.000000 -0.000737 0.000000 Ang= 0.08 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) = -200.968256341 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000124331 -0.000000015 0.000711429 2 9 -0.000127936 0.000000001 -0.000711788 3 1 -0.000003281 0.000000002 0.000003459 4 1 0.000006886 0.000000013 -0.000003100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711788 RMS 0.000295054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481102 RMS 0.000222656 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3783D-02 Trust test= 1.01D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09814 R2 0.13186 0.29107 R3 -0.01077 -0.00711 0.58818 R4 -0.06321 -0.10845 -0.00967 0.08306 A1 0.00254 0.01397 0.00337 0.00081 0.01512 A2 -0.00722 -0.01439 -0.00365 0.01007 -0.00641 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01125 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00559 0.01906 0.29809 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.57366807D-08 EMin= 3.76872094D-03 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00118137 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.37149 -0.00048 0.00000 0.00000 -0.00000 8.37149 R2 1.74869 -0.00024 -0.00001 -0.00000 -0.00001 1.74867 R3 1.74732 0.00000 -0.00000 0.00000 0.00000 1.74732 R4 6.62632 -0.00024 0.00001 -0.00020 -0.00019 6.62614 A1 2.77417 0.00001 0.00001 0.00142 0.00143 2.77560 A2 3.07021 -0.00001 -0.00000 0.00208 0.00208 3.07229 A3 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-1.744530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.43 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9254 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.5065 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 158.9482 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 175.9103 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791746 RMS(Int)= 0.00823935 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00823935 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00823935 Iteration 1 RMS(Cart)= 0.00263401 RMS(Int)= 0.00274113 Iteration 2 RMS(Cart)= 0.00087629 RMS(Int)= 0.00303016 Iteration 3 RMS(Cart)= 0.00029153 RMS(Int)= 0.00323673 Iteration 4 RMS(Cart)= 0.00009699 RMS(Int)= 0.00331496 Iteration 5 RMS(Cart)= 0.00003227 RMS(Int)= 0.00334193 Iteration 6 RMS(Cart)= 0.00001073 RMS(Int)= 0.00335101 Iteration 7 RMS(Cart)= 0.00000357 RMS(Int)= 0.00335404 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00335505 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00335538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.378056 0.000019 -1.024947 2 9 0 0.431900 -0.000014 3.350721 3 1 0 0.925564 -0.000011 4.132552 4 1 0 -0.257089 0.000006 -0.097489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.450000 0.000000 3 H 5.319702 0.924643 0.000000 4 H 0.935314 3.516370 4.392256 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4484.3655398 2.5358272 2.5343940 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2450908571 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002411 -0.000000 -0.003804 Rot= 1.000000 0.000000 -0.000231 -0.000000 Ang= -0.03 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) = -200.968125411 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.001539635 -0.000000167 0.011522652 2 9 -0.000123138 0.000000001 -0.000709151 3 1 -0.000006024 0.000000001 0.000003666 4 1 -0.001410474 0.000000164 -0.010817167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011522652 RMS 0.004606704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528286 RMS 0.003486059 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09814 R2 0.13186 0.29107 R3 -0.01077 -0.00711 0.58818 R4 -0.06321 -0.10845 -0.00967 0.08306 A1 0.00254 0.01397 0.00337 0.00081 0.01512 A2 -0.00722 -0.01439 -0.00365 0.01007 -0.00641 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01125 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00377 0.00561 0.01904 0.29802 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05729855D-04 EMin= 3.76872058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01009254 RMS(Int)= 0.00007124 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 8.40928 -0.00410 0.00000 0.00000 0.00000 8.40928 R2 1.76749 -0.00753 0.00000 -0.01884 -0.01884 1.74865 R3 1.74732 -0.00000 0.00000 -0.00002 -0.00002 1.74730 R4 6.64498 0.00339 0.00000 0.01890 0.01890 6.66388 A1 2.77560 0.00001 0.00000 0.01661 0.01661 2.79221 A2 3.07408 0.00032 0.00000 -0.00093 -0.00093 3.07315 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14154 Item Value Threshold Converged? Maximum Force 0.005486 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.016055 0.001800 NO RMS Displacement 0.010073 0.001200 NO Predicted change in Energy=-1.029665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.379381 0.000019 -1.023429 2 9 0 0.439120 -0.000014 3.350649 3 1 0 0.921303 -0.000011 4.139602 4 1 0 -0.258723 0.000006 -0.105985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.450000 0.000000 3 H 5.324346 0.924634 0.000000 4 H 0.925344 3.526373 4.406526 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4872.2591974 2.5350555 2.5337372 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2949924826 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000902 0.000000 0.001260 Rot= 1.000000 0.000000 -0.000753 0.000000 Ang= 0.09 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) = -200.968229608 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000122928 -0.000000015 0.000694826 2 9 -0.000126484 0.000000001 -0.000695673 3 1 -0.000003495 0.000000002 0.000003646 4 1 0.000007052 0.000000013 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695673 RMS 0.000288377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470106 RMS 0.000217584 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4340D-02 Trust test= 1.01D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09821 R2 0.13200 0.29134 R3 -0.01075 -0.00706 0.58818 R4 -0.06327 -0.10855 -0.00970 0.08310 A1 0.00263 0.01416 0.00337 0.00071 0.01512 A2 -0.00701 -0.01396 -0.00365 0.00985 -0.00642 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 A2 A3 A2 0.01121 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00560 0.01905 0.29823 0.58823 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.82714914D-08 EMin= 3.76872064D-03 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00122082 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.40928 -0.00047 0.00000 0.00000 -0.00000 8.40928 R2 1.74865 -0.00024 -0.00001 -0.00000 -0.00001 1.74863 R3 1.74730 0.00000 -0.00000 0.00000 0.00000 1.74731 R4 6.66388 -0.00023 0.00001 -0.00020 -0.00019 6.66369 A1 2.79221 0.00001 0.00001 0.00148 0.00149 2.79370 A2 3.07315 -0.00001 -0.00000 0.00214 0.00214 3.07529 A3 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-1.871031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.380325 0.000019 -1.023408 2 9 0 0.439744 -0.000014 3.350376 3 1 0 0.920682 -0.000011 4.140091 4 1 0 -0.257782 0.000006 -0.106222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.450000 0.000000 3 H 5.324879 0.924636 0.000000 4 H 0.925336 3.526275 4.406807 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4928.5629389 2.5350095 2.5337063 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2949657898 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.96D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000914 -0.000000 -0.000158 Rot= 1.000000 0.000000 -0.000142 -0.000000 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) = -200.968229643 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 0.000124343 -0.000000014 0.000685652 2 9 -0.000124526 0.000000001 -0.000693805 3 1 -0.000004995 0.000000002 0.000001794 4 1 0.000005178 0.000000012 0.000006359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693805 RMS 0.000286145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467219 RMS 0.000216237 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.46D-08 DEPred=-1.87D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09950 R2 0.13506 0.29598 R3 -0.01176 -0.00948 0.58897 R4 -0.06424 -0.11275 -0.00896 0.08250 A1 0.00320 0.01318 0.00290 -0.00139 0.01329 A2 -0.00818 -0.01967 -0.00276 0.00864 -0.00955 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00899 A3 -0.00002 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00092 0.00377 0.01975 0.30501 0.58899 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50593249D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00597909 RMS(Int)= 0.00003915 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001674 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.40928 -0.00047 -0.00000 0.00000 -0.00000 8.40928 R2 1.74863 -0.00023 -0.00003 0.00002 0.00003 1.74866 R3 1.74731 -0.00000 0.00001 -0.00001 -0.00001 1.74730 R4 6.66369 -0.00024 -0.00037 -0.00055 -0.00089 6.66281 A1 2.79370 0.00001 0.00298 0.00483 0.00782 2.80152 A2 3.07529 -0.00001 0.00428 0.00577 0.01005 3.08535 A3 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008527 0.001800 NO RMS Displacement 0.005980 0.001200 NO Predicted change in Energy=-5.881439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.384837 0.000018 -1.023340 2 9 0 0.443007 -0.000014 3.348979 3 1 0 0.917509 -0.000011 4.142573 4 1 0 -0.253359 0.000007 -0.107375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.449999 0.000000 3 H 5.327547 0.924632 0.000000 4 H 0.925353 3.525806 4.408286 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5227.3792486 2.5347781 2.5335496 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2945859170 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004271 -0.000001 -0.000843 Rot= 1.000000 0.000000 -0.000705 -0.000000 Ang= 0.08 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) = -200.968229707 A.U. after 7 cycles NFock= 7 Conv=0.96D-09 -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 0.000138946 -0.000000012 0.000702584 2 9 -0.000123175 0.000000002 -0.000697396 3 1 -0.000004324 0.000000001 0.000005570 4 1 -0.000011447 0.000000009 -0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702584 RMS 0.000290798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473696 RMS 0.000219314 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.42D-08 DEPred=-5.88D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09827 R2 0.13183 0.28777 R3 -0.01088 -0.00769 0.58898 R4 -0.06354 -0.11069 -0.00981 0.08228 A1 0.00240 0.01133 0.00296 -0.00072 0.01299 A2 -0.00724 -0.01822 -0.00307 0.00744 -0.01044 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.01034 A3 -0.00002 0.00377 ITU= 0 0 1 0 Eigenvalues --- 0.00082 0.00377 0.02124 0.29808 0.58902 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44245416D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.89633 0.10367 0.00000 Iteration 1 RMS(Cart)= 0.00064868 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.40928 -0.00047 0.00000 0.00000 0.00000 8.40928 R2 1.74866 -0.00024 -0.00000 -0.00004 -0.00004 1.74862 R3 1.74730 0.00000 0.00000 -0.00000 0.00000 1.74730 R4 6.66281 -0.00023 0.00009 0.00007 0.00016 6.66297 A1 2.80152 0.00001 -0.00081 0.00056 -0.00025 2.80127 A2 3.08535 -0.00003 -0.00104 -0.00043 -0.00147 3.08388 A3 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-5.805892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.45 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9254 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.5258 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 160.5153 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 176.7774 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791143 RMS(Int)= 0.00824199 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00824199 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00824199 Iteration 1 RMS(Cart)= 0.00263328 RMS(Int)= 0.00274332 Iteration 2 RMS(Cart)= 0.00087656 RMS(Int)= 0.00303267 Iteration 3 RMS(Cart)= 0.00029179 RMS(Int)= 0.00323959 Iteration 4 RMS(Cart)= 0.00009713 RMS(Int)= 0.00331800 Iteration 5 RMS(Cart)= 0.00003233 RMS(Int)= 0.00334506 Iteration 6 RMS(Cart)= 0.00001076 RMS(Int)= 0.00335417 Iteration 7 RMS(Cart)= 0.00000358 RMS(Int)= 0.00335721 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00335823 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00335856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.387276 0.000019 -1.035555 2 9 0 0.444525 -0.000014 3.356370 3 1 0 0.919324 -0.000011 4.149786 4 1 0 -0.254254 0.000006 -0.109763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.470000 0.000000 3 H 5.347426 0.924632 0.000000 4 H 0.935300 3.535869 4.418263 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5215.9954017 2.5126515 2.5114417 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1893131459 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000783 0.000000 -0.003643 Rot= 1.000000 0.000000 -0.000018 0.000000 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) = -200.968099203 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 0.001689687 -0.000000155 0.011494161 2 9 -0.000121261 0.000000001 -0.000696146 3 1 -0.000005261 0.000000001 0.000007062 4 1 -0.001563166 0.000000153 -0.010805077 ------------------------------------------------------------------- Cartesian Forces: Max 0.011494161 RMS 0.004606728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007523280 RMS 0.003484780 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09827 R2 0.13183 0.28777 R3 -0.01088 -0.00769 0.58898 R4 -0.06354 -0.11069 -0.00981 0.08228 A1 0.00240 0.01133 0.00296 -0.00072 0.01299 A2 -0.00724 -0.01822 -0.00307 0.00744 -0.01044 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.01034 A3 -0.00002 0.00377 ITU= 0 Eigenvalues --- 0.00082 0.00377 0.02124 0.29809 0.58902 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06063389D-04 EMin= 8.18901513D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00867313 RMS(Int)= 0.00004648 Iteration 2 RMS(Cart)= 0.00004343 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001796 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44708 -0.00410 0.00000 0.00000 -0.00000 8.44707 R2 1.76746 -0.00752 0.00000 -0.01885 -0.01881 1.74865 R3 1.74730 0.00000 0.00000 -0.00002 -0.00002 1.74728 R4 6.68182 0.00340 0.00000 0.01973 0.01977 6.70159 A1 2.80127 0.00001 0.00000 0.00935 0.00935 2.81061 A2 3.08537 0.00026 0.00000 -0.01136 -0.01136 3.07401 A3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 Item Value Threshold Converged? Maximum Force 0.005480 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.013731 0.001800 NO RMS Displacement 0.008660 0.001200 NO Predicted change in Energy=-1.031124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.383936 0.000019 -1.034109 2 9 0 0.448743 -0.000013 3.357650 3 1 0 0.918033 -0.000012 4.154326 4 1 0 -0.260520 0.000005 -0.117029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.469999 0.000000 3 H 5.349297 0.924622 0.000000 4 H 0.925346 3.546329 4.430966 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5379.1773439 2.5121279 2.5109552 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2395102992 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.005446 0.000001 0.002073 Rot= 1.000000 -0.000000 -0.000057 0.000000 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) = -200.968203459 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 0.000122282 -0.000000016 0.000705489 2 9 -0.000128533 -0.000000000 -0.000683855 3 1 -0.000001007 0.000000002 0.000007462 4 1 0.000007258 0.000000015 -0.000029096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705489 RMS 0.000288358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468267 RMS 0.000216934 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.2992D-02 Trust test= 1.01D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09828 R2 0.13165 0.28702 R3 -0.01079 -0.00750 0.58898 R4 -0.06358 -0.11056 -0.00990 0.08234 A1 0.00252 0.01156 0.00296 -0.00084 0.01299 A2 -0.00696 -0.01764 -0.00308 0.00716 -0.01045 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.01030 A3 -0.00002 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00377 0.02132 0.29775 0.58902 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.14952883D-07 EMin= 8.15947411D-04 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.01056295 RMS(Int)= 0.00011926 Iteration 2 RMS(Cart)= 0.00008223 RMS(Int)= 0.00004457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00001665 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001779 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44707 -0.00047 -0.00000 0.00000 0.00000 8.44707 R2 1.74865 -0.00025 -0.00004 -0.00012 -0.00005 1.74860 R3 1.74728 0.00001 -0.00000 0.00000 0.00000 1.74728 R4 6.70159 -0.00022 0.00004 -0.00149 -0.00135 6.70024 A1 2.81061 0.00001 0.00002 0.01446 0.01448 2.82509 A2 3.07401 -0.00000 -0.00002 0.01718 0.01717 3.09118 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 0.000012 0.000300 YES Maximum Displacement 0.014757 0.001800 NO RMS Displacement 0.010563 0.001200 NO Predicted change in Energy=-1.608048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.391745 0.000019 -1.033946 2 9 0 0.454815 -0.000013 3.355157 3 1 0 0.912211 -0.000012 4.158722 4 1 0 -0.252962 0.000006 -0.119096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.470000 0.000000 3 H 5.353887 0.924623 0.000000 4 H 0.925318 3.545614 4.433661 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 6026.0731610 2.5117313 2.5106849 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2391021552 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.007213 -0.000001 -0.001460 Rot= 0.999999 0.000000 -0.001251 -0.000000 Ang= 0.14 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) = -200.968203628 A.U. after 7 cycles NFock= 7 Conv=0.20D-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 0.000137811 -0.000000013 0.000669970 2 9 -0.000122373 0.000000001 -0.000683051 3 1 -0.000003923 0.000000001 0.000007074 4 1 -0.000011515 0.000000010 0.000006008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683051 RMS 0.000281309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457659 RMS 0.000211929 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-07 DEPred=-1.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09869 R2 0.13269 0.28945 R3 -0.01075 -0.00750 0.58895 R4 -0.06390 -0.11145 -0.00996 0.08257 A1 0.00295 0.01227 0.00285 -0.00128 0.01283 A2 -0.00771 -0.01949 -0.00313 0.00778 -0.01111 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.01149 A3 -0.00002 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00377 0.02206 0.29998 0.58899 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.47539536D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84498 0.15502 Iteration 1 RMS(Cart)= 0.00163729 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44707 -0.00046 -0.00000 0.00000 0.00000 8.44708 R2 1.74860 -0.00023 0.00001 -0.00002 -0.00003 1.74857 R3 1.74728 0.00000 -0.00000 0.00000 0.00000 1.74729 R4 6.70024 -0.00023 0.00021 0.00006 0.00025 6.70049 A1 2.82509 0.00001 -0.00224 0.00054 -0.00171 2.82338 A2 3.09118 -0.00003 -0.00266 -0.00045 -0.00311 3.08807 A3 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14153 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002587 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-9.527590D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.390427 0.000019 -1.034026 2 9 0 0.454084 -0.000013 3.355473 3 1 0 0.912993 -0.000012 4.158176 4 1 0 -0.254330 0.000006 -0.118786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.470000 0.000000 3 H 5.353305 0.924624 0.000000 4 H 0.925303 3.545748 4.433402 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5932.4066176 2.5117794 2.5107164 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.2392243868 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.95D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.001320 0.000000 0.000136 Rot= 1.000000 -0.000000 0.000186 0.000000 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) = -200.968203642 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000131638 -0.000000014 0.000654363 2 9 -0.000122704 0.000000001 -0.000681192 3 1 -0.000004327 0.000000002 0.000005272 4 1 -0.000004607 0.000000011 0.000021558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681192 RMS 0.000277659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452142 RMS 0.000209383 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-08 DEPred=-9.53D-09 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.56D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10131 R2 0.13786 0.29823 R3 -0.01153 -0.01017 0.58829 R4 -0.06657 -0.11698 -0.00939 0.08523 A1 0.00261 0.00844 0.00041 -0.00157 0.00567 A2 -0.00624 -0.01320 -0.00088 0.00698 -0.00361 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00418 A3 -0.00001 0.00377 ITU= 0 0 1 0 Eigenvalues --- 0.00099 0.00377 0.00805 0.31026 0.58830 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.38729782D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07443 -0.07443 0.00000 Iteration 1 RMS(Cart)= 0.00062941 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44708 -0.00045 0.00000 0.00000 -0.00000 8.44708 R2 1.74857 -0.00021 -0.00000 0.00000 0.00000 1.74857 R3 1.74729 0.00000 0.00000 0.00000 0.00000 1.74729 R4 6.70049 -0.00024 0.00002 0.00005 0.00007 6.70057 A1 2.82338 0.00001 -0.00013 0.00146 0.00133 2.82472 A2 3.08807 -0.00003 -0.00023 -0.00080 -0.00103 3.08704 A3 3.14153 0.00000 -0.00000 -0.00001 -0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-1.208493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.47 -DE/DX = -0.0005 ! ! R2 R(1,4) 0.9253 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.5457 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 161.768 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 176.9331 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00790947 RMS(Int)= 0.00824219 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00824219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00824219 Iteration 1 RMS(Cart)= 0.00263340 RMS(Int)= 0.00274420 Iteration 2 RMS(Cart)= 0.00087673 RMS(Int)= 0.00303366 Iteration 3 RMS(Cart)= 0.00029189 RMS(Int)= 0.00324069 Iteration 4 RMS(Cart)= 0.00009718 RMS(Int)= 0.00331916 Iteration 5 RMS(Cart)= 0.00003235 RMS(Int)= 0.00334624 Iteration 6 RMS(Cart)= 0.00001077 RMS(Int)= 0.00335536 Iteration 7 RMS(Cart)= 0.00000359 RMS(Int)= 0.00335840 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00335942 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00335976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.393190 0.000019 -1.046303 2 9 0 0.456253 -0.000013 3.362613 3 1 0 0.914297 -0.000012 4.165812 4 1 0 -0.255041 0.000006 -0.121285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.373609 0.924626 0.000000 4 H 0.935278 3.555768 4.443709 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5977.1066450 2.4899181 2.4888813 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1341908739 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.11D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000916 0.000000 -0.003860 Rot= 1.000000 0.000000 -0.000099 0.000000 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) = -200.968073768 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.001747178 -0.000000172 0.011469307 2 9 -0.000120437 0.000000000 -0.000678617 3 1 -0.000005916 0.000000002 0.000004989 4 1 -0.001620826 0.000000170 -0.010795680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011469307 RMS 0.004602957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516479 RMS 0.003481715 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10131 R2 0.13786 0.29823 R3 -0.01153 -0.01017 0.58829 R4 -0.06657 -0.11698 -0.00939 0.08523 A1 0.00261 0.00844 0.00041 -0.00157 0.00567 A2 -0.00624 -0.01320 -0.00088 0.00698 -0.00361 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00418 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00099 0.00377 0.00805 0.31026 0.58830 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.99468357D-04 EMin= 9.88814883D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01925004 RMS(Int)= 0.00040899 Iteration 2 RMS(Cart)= 0.00036427 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001117 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00409 0.00000 0.00000 -0.00000 8.48487 R2 1.76742 -0.00752 0.00000 -0.01823 -0.01821 1.74921 R3 1.74729 0.00000 0.00000 -0.00005 -0.00005 1.74724 R4 6.71943 0.00340 0.00000 0.01761 0.01763 6.73706 A1 2.82472 0.00001 0.00000 0.03825 0.03825 2.86296 A2 3.08845 0.00024 0.00000 0.00820 0.00820 3.09664 A3 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14148 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.003157 0.000300 NO Maximum Displacement 0.030767 0.001800 NO RMS Displacement 0.019155 0.001200 NO Predicted change in Energy=-9.993947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.399950 0.000020 -1.045117 2 9 0 0.472534 -0.000012 3.359298 3 1 0 0.902327 -0.000013 4.177934 4 1 0 -0.252592 0.000005 -0.131278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.382954 0.924601 0.000000 4 H 0.925643 3.565099 4.461295 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 7708.4774879 2.4887623 2.4879590 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1818130282 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002349 0.000001 -0.001119 Rot= 0.999998 0.000000 -0.002029 0.000001 Ang= 0.23 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968178141 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.000198455 -0.000000025 0.001041203 2 9 -0.000132004 -0.000000002 -0.000679474 3 1 0.000004323 0.000000003 0.000019096 4 1 -0.000070775 0.000000025 -0.000380824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041203 RMS 0.000382210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577729 RMS 0.000286844 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-9.99D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3983D-01 Trust test= 1.04D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09906 R2 0.13344 0.28955 R3 -0.01120 -0.00950 0.58830 R4 -0.06417 -0.11225 -0.00973 0.08267 A1 0.00263 0.00849 0.00041 -0.00160 0.00567 A2 -0.00627 -0.01326 -0.00091 0.00699 -0.00362 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00420 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00377 0.00800 0.29981 0.58830 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.66084736D-08 EMin= 9.97073476D-04 Quartic linear search produced a step of 0.03681. Iteration 1 RMS(Cart)= 0.00313244 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00058 -0.00000 0.00000 -0.00000 8.48487 R2 1.74921 -0.00048 -0.00067 -0.00003 -0.00068 1.74853 R3 1.74724 0.00002 -0.00000 0.00003 0.00003 1.74727 R4 6.73706 -0.00009 0.00065 0.00047 0.00113 6.73819 A1 2.86296 0.00001 0.00141 -0.00344 -0.00203 2.86093 A2 3.09664 -0.00002 0.00030 -0.00701 -0.00671 3.08994 A3 3.14148 0.00000 -0.00000 -0.00001 -0.00001 3.14147 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005664 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-1.516743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.397276 0.000021 -1.045327 2 9 0 0.471630 -0.000012 3.359795 3 1 0 0.903555 -0.000013 4.177327 4 1 0 -0.255589 0.000004 -0.130958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.489999 0.000000 3 H 5.382218 0.924618 0.000000 4 H 0.925281 3.565698 4.461494 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 7497.2891379 2.4888098 2.4879839 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1836288591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.94D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.002871 0.000001 0.000137 Rot= 1.000000 -0.000000 0.000326 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) = -200.968178278 A.U. after 6 cycles NFock= 6 Conv=0.65D-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 0.000124878 -0.000000021 0.000636921 2 9 -0.000126316 -0.000000003 -0.000661791 3 1 -0.000003115 0.000000003 0.000002082 4 1 0.000004553 0.000000021 0.000022788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661791 RMS 0.000270145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440653 RMS 0.000204037 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.37D-07 DEPred=-1.52D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 7.13D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10243 R2 0.14064 0.30489 R3 -0.01114 -0.00945 0.58822 R4 -0.06786 -0.12010 -0.00974 0.08668 A1 0.00372 0.01065 0.00025 -0.00267 0.00561 A2 -0.00656 -0.01384 -0.00086 0.00727 -0.00358 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00418 A3 -0.00001 0.00377 ITU= 0 1 0 Eigenvalues --- 0.00104 0.00377 0.00777 0.31761 0.58822 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.86411165D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.25021 0.74979 Iteration 1 RMS(Cart)= 0.00277341 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00044 0.00000 0.00000 0.00000 8.48487 R2 1.74853 -0.00021 0.00051 -0.00051 0.00000 1.74853 R3 1.74727 0.00000 -0.00002 0.00002 0.00000 1.74727 R4 6.73819 -0.00023 -0.00085 0.00055 -0.00031 6.73789 A1 2.86093 0.00001 0.00152 0.00235 0.00387 2.86480 A2 3.08994 -0.00001 0.00503 -0.00057 0.00446 3.09439 A3 3.14147 0.00000 0.00001 -0.00001 0.00000 3.14147 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003836 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-1.470120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.399306 0.000020 -1.045232 2 9 0 0.473278 -0.000012 3.359163 3 1 0 0.901967 -0.000013 4.178397 4 1 0 -0.253619 0.000004 -0.131491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.383272 0.924618 0.000000 4 H 0.925283 3.565536 4.462120 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 7766.0745313 2.4887187 2.4879214 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1834867333 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001841 -0.000000 -0.000323 Rot= 1.000000 0.000000 -0.000330 -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) = -200.968178299 A.U. after 6 cycles NFock= 6 Conv=0.48D-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 0.000130175 -0.000000020 0.000637900 2 9 -0.000124678 -0.000000003 -0.000661405 3 1 -0.000003924 0.000000003 0.000001761 4 1 -0.000001573 0.000000020 0.000021745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661405 RMS 0.000270394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441316 RMS 0.000204353 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-08 DEPred=-1.47D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.91D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10557 R2 0.14744 0.31892 R3 -0.01172 -0.01086 0.58822 R4 -0.07066 -0.12641 -0.00921 0.08908 A1 0.00474 0.01176 -0.00026 -0.00397 0.00416 A2 -0.00898 -0.01893 -0.00033 0.00950 -0.00412 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00574 A3 -0.00001 0.00377 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00377 0.00766 0.33286 0.58822 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69641712D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.36166 -0.76925 -0.59241 Iteration 1 RMS(Cart)= 0.00215480 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00044 0.00000 0.00000 -0.00000 8.48487 R2 1.74853 -0.00021 -0.00040 0.00039 -0.00001 1.74852 R3 1.74727 -0.00000 0.00002 -0.00002 -0.00000 1.74727 R4 6.73789 -0.00023 0.00025 -0.00037 -0.00012 6.73777 A1 2.86480 0.00001 0.00407 0.00019 0.00426 2.86906 A2 3.09439 -0.00002 0.00210 -0.00019 0.00191 3.09630 A3 3.14147 0.00000 -0.00000 -0.00000 -0.00001 3.14146 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-7.755235D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.400439 0.000020 -1.045288 2 9 0 0.475053 -0.000012 3.358529 3 1 0 0.900470 -0.000013 4.179466 4 1 0 -0.252766 0.000004 -0.131870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.384276 0.924618 0.000000 4 H 0.925278 3.565475 4.462911 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 8025.0245589 2.4886307 2.4878592 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1833511534 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.93D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000725 0.000000 -0.000457 Rot= 1.000000 0.000000 -0.000258 0.000000 Ang= 0.03 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) = -200.968178320 A.U. after 6 cycles NFock= 6 Conv=0.39D-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 0.000131080 -0.000000020 0.000632625 2 9 -0.000124766 -0.000000003 -0.000660986 3 1 -0.000003872 0.000000003 0.000001672 4 1 -0.000002442 0.000000020 0.000026690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660986 RMS 0.000269351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439559 RMS 0.000203595 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.07D-08 DEPred=-7.76D-09 R= 2.67D+00 Trust test= 2.67D+00 RLast= 4.67D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11085 R2 0.15665 0.33354 R3 -0.01281 -0.01296 0.58835 R4 -0.07569 -0.13547 -0.00813 0.09380 A1 0.00285 0.00607 -0.00023 -0.00264 0.00094 A2 -0.01112 -0.02192 0.00015 0.01169 -0.00215 A3 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 A2 A3 A2 0.00639 A3 -0.00001 0.00377 ITU= 0 0 0 1 0 Eigenvalues --- 0.00016 0.00377 0.00538 0.35173 0.58840 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.25903506D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01174666 RMS(Int)= 0.00017511 Iteration 2 RMS(Cart)= 0.00015507 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001001 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00044 -0.00000 0.00000 0.00000 8.48487 R2 1.74852 -0.00021 -0.00002 -0.00005 -0.00004 1.74848 R3 1.74727 -0.00000 -0.00000 0.00000 -0.00000 1.74727 R4 6.73777 -0.00023 -0.00023 -0.00019 -0.00040 6.73737 A1 2.86906 0.00001 0.00852 0.01622 0.02474 2.89380 A2 3.09630 -0.00002 0.00381 0.00382 0.00763 3.10393 A3 3.14146 0.00000 -0.00001 -0.00003 -0.00005 3.14142 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.019492 0.001800 NO RMS Displacement 0.011732 0.001200 NO Predicted change in Energy=-5.366491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.405738 0.000021 -1.045719 2 9 0 0.485368 -0.000011 3.354966 3 1 0 0.891991 -0.000013 4.185372 4 1 0 -0.249302 0.000003 -0.133782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.389659 0.924617 0.000000 4 H 0.925258 3.565263 4.467398 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 9746.2629935 2.4881510 2.4875160 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1825441585 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002683 0.000001 -0.002667 Rot= 0.999999 0.000000 -0.001378 0.000001 Ang= 0.16 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) = -200.968178397 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000132598 -0.000000023 0.000607842 2 9 -0.000125999 -0.000000005 -0.000656345 3 1 -0.000003884 0.000000003 -0.000000849 4 1 -0.000002715 0.000000024 0.000049352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656345 RMS 0.000263972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430951 RMS 0.000199972 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.73D-08 DEPred=-5.37D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11299 R2 0.16037 0.33971 R3 -0.01497 -0.01725 0.58900 R4 -0.07702 -0.13765 -0.00619 0.09439 A1 0.00200 0.00413 -0.00029 -0.00191 0.00047 A2 -0.01083 -0.02089 0.00081 0.01131 -0.00137 A3 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 A2 A3 A2 0.00549 A3 -0.00001 0.00377 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00011 0.00377 0.00428 0.35666 0.58927 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.98597357D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.55977 -0.55977 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00643997 RMS(Int)= 0.00005859 Iteration 2 RMS(Cart)= 0.00005239 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00043 0.00000 0.00000 -0.00000 8.48487 R2 1.74848 -0.00019 -0.00002 -0.00002 -0.00003 1.74845 R3 1.74727 -0.00000 -0.00000 0.00000 0.00000 1.74727 R4 6.73737 -0.00024 -0.00022 0.00019 -0.00002 6.73735 A1 2.89380 0.00001 0.01385 0.00103 0.01488 2.90868 A2 3.10393 -0.00003 0.00427 -0.00334 0.00093 3.10486 A3 3.14142 0.00000 -0.00003 -0.00001 -0.00004 3.14138 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011691 0.001800 NO RMS Displacement 0.006434 0.001200 NO Predicted change in Energy=-3.482280D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.407572 0.000022 -1.046127 2 9 0 0.491555 -0.000010 3.352926 3 1 0 0.887139 -0.000013 4.188647 4 1 0 -0.248803 0.000002 -0.134609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.489999 0.000000 3 H 5.392508 0.924618 0.000000 4 H 0.925242 3.565253 4.470001 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 10968.2566882 2.4878937 2.4873295 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1820960756 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000002 0.000001 -0.001668 Rot= 1.000000 0.000000 -0.000702 0.000000 Ang= 0.08 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) = -200.968178452 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 0.000128337 -0.000000026 0.000590824 2 9 -0.000128347 -0.000000006 -0.000652876 3 1 -0.000003403 0.000000004 -0.000002824 4 1 0.000003413 0.000000028 0.000064876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652876 RMS 0.000260209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424696 RMS 0.000197380 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.52D-08 DEPred=-3.48D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10601 R2 0.14531 0.30742 R3 -0.01444 -0.01594 0.58947 R4 -0.07072 -0.12406 -0.00684 0.08880 A1 0.00017 0.00041 0.00004 -0.00022 0.00018 A2 -0.00639 -0.01170 0.00022 0.00720 -0.00048 A3 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 A2 A3 A2 0.00308 A3 -0.00001 0.00377 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00009 0.00255 0.00377 0.32300 0.58962 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 8.53D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.98162 0.19051 -0.01112 -0.00227 0.00141 R3 R1 1 -0.00023 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.95336669D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.75632 -2.00000 0.24368 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00865725 RMS(Int)= 0.00010783 Iteration 2 RMS(Cart)= 0.00009701 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 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 8.48487 -0.00042 -0.00000 0.00000 0.00000 8.48487 R2 1.74845 -0.00018 -0.00004 0.00014 0.00009 1.74855 R3 1.74727 -0.00000 0.00000 -0.00001 -0.00001 1.74727 R4 6.73735 -0.00024 0.00006 -0.00014 -0.00008 6.73727 A1 2.90868 0.00000 0.02011 0.00033 0.02044 2.92912 A2 3.10486 -0.00002 -0.00023 -0.00001 -0.00024 3.10462 A3 3.14138 0.00000 -0.00006 -0.00000 -0.00006 3.14132 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016079 0.001800 NO RMS Displacement 0.008647 0.001200 NO Predicted change in Energy=-3.553623D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.409524 0.000023 -1.046723 2 9 0 0.500063 -0.000010 3.350180 3 1 0 0.880530 -0.000014 4.192887 4 1 0 -0.248751 0.000000 -0.135507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.396086 0.924613 0.000000 4 H 0.925290 3.565212 4.473284 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 13012.8984603 2.4875700 2.4870946 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1811942944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000680 0.000001 -0.002281 Rot= 1.000000 0.000000 -0.000912 0.000001 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) = -200.968178496 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000134136 -0.000000032 0.000644654 2 9 -0.000134208 -0.000000008 -0.000652866 3 1 -0.000000545 0.000000005 -0.000000820 4 1 0.000000617 0.000000035 0.000009032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652866 RMS 0.000270478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442102 RMS 0.000204639 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.35D-08 DEPred=-3.55D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09547 R2 0.12492 0.26807 R3 -0.01107 -0.00923 0.58923 R4 -0.06158 -0.10649 -0.01006 0.08101 A1 0.00001 0.00011 0.00008 -0.00008 0.00014 A2 -0.00409 -0.00723 -0.00032 0.00514 -0.00039 A3 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 A2 A3 A2 0.00253 A3 -0.00001 0.00377 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00007 0.00227 0.00377 0.28159 0.58923 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 6.95D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.98366 0.17976 -0.00976 -0.00227 0.00054 R3 R1 1 -0.00020 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.45017211D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.00556 0.22246 -0.22802 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00150967 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.48487 -0.00044 -0.00000 0.00000 -0.00000 8.48487 R2 1.74855 -0.00022 -0.00001 0.00002 0.00002 1.74856 R3 1.74727 -0.00000 0.00000 -0.00000 -0.00000 1.74726 R4 6.73727 -0.00023 -0.00000 -0.00002 -0.00003 6.73725 A1 2.92912 0.00000 0.00351 0.00000 0.00351 2.93262 A2 3.10462 -0.00001 0.00021 0.00000 0.00021 3.10484 A3 3.14132 0.00000 -0.00001 0.00000 -0.00001 3.14131 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002773 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-1.375206D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.409949 0.000023 -1.046800 2 9 0 0.501530 -0.000010 3.349711 3 1 0 0.879366 -0.000014 4.193599 4 1 0 -0.248628 0.000000 -0.135673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.490000 0.000000 3 H 5.396676 0.924612 0.000000 4 H 0.925299 3.565198 4.473809 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 13431.1879960 2.4875172 2.4870566 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1810499731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.85D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000011 0.000000 -0.000368 Rot= 1.000000 0.000000 -0.000166 0.000000 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) = -200.968178497 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000135525 -0.000000033 0.000654044 2 9 -0.000135258 -0.000000009 -0.000653462 3 1 0.000000075 0.000000005 0.000000090 4 1 -0.000000342 0.000000036 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654044 RMS 0.000272557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445174 RMS 0.000206046 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.52D-09 DEPred=-1.38D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.51D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09645 R2 0.12735 0.27383 R3 -0.01138 -0.00996 0.58935 R4 -0.06304 -0.10985 -0.00961 0.08292 A1 0.00010 0.00026 0.00005 -0.00017 0.00012 A2 -0.00466 -0.00844 -0.00014 0.00585 -0.00043 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00280 A3 -0.00001 0.00377 ITU= 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00005 0.00245 0.00377 0.28891 0.58935 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 4.62D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.98457 0.17473 -0.00953 -0.00212 0.00061 R3 R1 1 -0.00019 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.98995644D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.85054 -0.85054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00133096 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 8.48487 -0.00045 -0.00000 0.00000 -0.00000 8.48487 R2 1.74856 -0.00022 0.00001 -0.00001 0.00000 1.74856 R3 1.74726 0.00000 -0.00000 0.00000 -0.00000 1.74726 R4 6.73725 -0.00022 -0.00002 -0.00000 -0.00002 6.73722 A1 2.93262 0.00000 0.00298 0.00002 0.00300 2.93562 A2 3.10484 -0.00001 0.00018 0.00028 0.00046 3.10529 A3 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14131 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-4.241981D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.49 -DE/DX = -0.0004 ! ! R2 R(1,4) 0.9253 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.5652 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 168.0269 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 177.894 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00790219 RMS(Int)= 0.00824515 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00824515 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00824515 Iteration 1 RMS(Cart)= 0.00263270 RMS(Int)= 0.00274697 Iteration 2 RMS(Cart)= 0.00087709 RMS(Int)= 0.00303682 Iteration 3 RMS(Cart)= 0.00029221 RMS(Int)= 0.00324427 Iteration 4 RMS(Cart)= 0.00009735 RMS(Int)= 0.00332296 Iteration 5 RMS(Cart)= 0.00003243 RMS(Int)= 0.00335014 Iteration 6 RMS(Cart)= 0.00001080 RMS(Int)= 0.00335929 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00336235 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00336337 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00336371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.413377 0.000023 -1.058999 2 9 0 0.504465 -0.000010 3.356617 3 1 0 0.880002 -0.000014 4.201531 4 1 0 -0.248771 0.000000 -0.138311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.510000 0.000000 3 H 5.417195 0.924612 0.000000 4 H 0.935287 3.575176 4.484234 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 13842.3256906 2.4659566 2.4655174 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0764060754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001318 -0.000000 -0.003945 Rot= 1.000000 0.000000 -0.000202 0.000000 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) = -200.968048693 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.002064024 -0.000000302 0.011432446 2 9 -0.000134280 -0.000000009 -0.000653220 3 1 -0.000000388 0.000000005 0.000001334 4 1 -0.001929355 0.000000306 -0.010780560 ------------------------------------------------------------------- Cartesian Forces: Max 0.011432446 RMS 0.004612922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007527714 RMS 0.003488049 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09645 R2 0.12735 0.27383 R3 -0.01138 -0.00996 0.58935 R4 -0.06304 -0.10985 -0.00961 0.08292 A1 0.00010 0.00026 0.00005 -0.00017 0.00012 A2 -0.00466 -0.00844 -0.00014 0.00585 -0.00043 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00280 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00005 0.00245 0.00377 0.28889 0.58935 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.11306470D-04 EMin= 4.62298889D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02023202 RMS(Int)= 0.00047586 Iteration 2 RMS(Cart)= 0.00030483 RMS(Int)= 0.00021810 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021810 Iteration 1 RMS(Cart)= 0.00006985 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00008034 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00008581 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00008788 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00008860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00409 0.00000 0.00000 -0.00000 8.52266 R2 1.76744 -0.00753 0.00000 -0.01929 -0.01879 1.74864 R3 1.74726 0.00000 0.00000 0.00001 0.00001 1.74728 R4 6.75610 0.00343 0.00000 0.02118 0.02168 6.77778 A1 2.93562 0.00000 0.00000 -0.01778 -0.01778 2.91784 A2 3.10623 0.00017 0.00000 -0.03825 -0.03820 3.06804 A3 3.14131 0.00000 0.00000 -0.00010 -0.00010 3.14121 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.034691 0.001800 NO RMS Displacement 0.020112 0.001200 NO Predicted change in Energy=-1.056799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.397325 0.000031 -1.058321 2 9 0 0.497108 -0.000008 3.362096 3 1 0 0.889664 -0.000014 4.199246 4 1 0 -0.267128 -0.000009 -0.142184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.509999 0.000000 3 H 5.412795 0.924619 0.000000 4 H 0.925342 3.586647 4.492903 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 10604.1971882 2.4659752 2.4654019 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1273179912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.91D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.016455 0.000008 0.004096 Rot= 0.999998 -0.000000 0.002113 0.000002 Ang= -0.24 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968152214 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000098719 -0.000000064 0.000717973 2 9 -0.000141913 -0.000000021 -0.000626857 3 1 -0.000000001 0.000000010 -0.000014198 4 1 0.000043195 0.000000075 -0.000076918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717973 RMS 0.000280818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458762 RMS 0.000215064 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.06D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 5.0454D-01 1.5292D-01 Trust test= 9.80D-01 RLast= 5.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09718 R2 0.12803 0.27359 R3 -0.01178 -0.01074 0.58935 R4 -0.06262 -0.10822 -0.00922 0.08133 A1 -0.00001 0.00004 0.00005 -0.00006 0.00012 A2 -0.00343 -0.00595 -0.00013 0.00456 -0.00043 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00270 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00253 0.00377 0.28655 0.58936 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01199870D-06 EMin= 4.76813286D-05 Quartic linear search produced a step of -0.00528. Iteration 1 RMS(Cart)= 0.01315792 RMS(Int)= 0.00023613 Iteration 2 RMS(Cart)= 0.00011653 RMS(Int)= 0.00013039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013039 Iteration 1 RMS(Cart)= 0.00004192 RMS(Int)= 0.00004372 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00004834 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00005164 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00005289 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00046 0.00000 0.00000 0.00000 8.52266 R2 1.74864 -0.00027 0.00010 -0.00068 -0.00029 1.74836 R3 1.74728 -0.00001 -0.00000 -0.00006 -0.00006 1.74721 R4 6.77778 -0.00020 -0.00011 -0.00231 -0.00212 6.77566 A1 2.91784 -0.00001 0.00009 0.00581 0.00591 2.92375 A2 3.06804 0.00005 0.00020 0.02925 0.02947 3.09751 A3 3.14121 0.00000 0.00000 0.00004 0.00004 3.14124 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.024498 0.001800 NO RMS Displacement 0.013165 0.001200 NO Predicted change in Energy=-9.856282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.408708 0.000026 -1.056720 2 9 0 0.499982 -0.000008 3.360788 3 1 0 0.885210 -0.000014 4.201297 4 1 0 -0.254164 -0.000003 -0.144528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.510000 0.000000 3 H 5.414885 0.924585 0.000000 4 H 0.925191 3.585523 4.492702 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 12177.5214006 2.4658195 2.4653203 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1284282465 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.90D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.012531 -0.000006 0.000603 Rot= 0.999999 0.000000 -0.001302 -0.000001 Ang= 0.15 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968153419 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000108511 -0.000000039 0.000543079 2 9 -0.000144403 -0.000000013 -0.000667363 3 1 0.000010750 0.000000007 0.000024170 4 1 0.000025141 0.000000046 0.000100114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667363 RMS 0.000255651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403628 RMS 0.000189114 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-9.86D-07 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0394D-02 Trust test= 1.22D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10002 R2 0.13382 0.28532 R3 -0.00994 -0.00705 0.59020 R4 -0.06565 -0.11446 -0.01116 0.08448 A1 0.00041 0.00084 0.00023 -0.00054 0.00013 A2 -0.00541 -0.00963 -0.00096 0.00695 -0.00043 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00240 A3 -0.00001 0.00377 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00191 0.00377 0.30026 0.59023 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 4.49D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.97721 0.21192 -0.01229 -0.00204 -0.00069 R3 R1 1 -0.00027 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.90982855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43529 -0.43529 Iteration 1 RMS(Cart)= 0.01588183 RMS(Int)= 0.00031828 Iteration 2 RMS(Cart)= 0.00027088 RMS(Int)= 0.00008430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008430 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00002822 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00003333 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003414 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00040 0.00000 0.00000 0.00000 8.52266 R2 1.74836 -0.00015 -0.00012 0.00023 0.00030 1.74866 R3 1.74721 0.00003 -0.00003 0.00006 0.00003 1.74725 R4 6.77566 -0.00025 -0.00092 -0.00026 -0.00099 6.77466 A1 2.92375 0.00000 0.00257 0.02949 0.03207 2.95582 A2 3.09751 -0.00000 0.01283 0.00050 0.01333 3.11084 A3 3.14124 0.00000 0.00002 -0.00007 -0.00005 3.14119 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.025716 0.001800 NO RMS Displacement 0.015870 0.001200 NO Predicted change in Energy=-9.838112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.416749 0.000025 -1.056668 2 9 0 0.513590 -0.000008 3.356332 3 1 0 0.873529 -0.000015 4.207997 4 1 0 -0.248051 -0.000002 -0.146824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.510000 0.000000 3 H 5.420472 0.924602 0.000000 4 H 0.925351 3.584997 4.496934 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 17050.0432978 2.4653365 2.4649800 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1266217439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.004740 -0.000002 -0.002787 Rot= 0.999998 0.000000 -0.001910 0.000001 Ang= 0.22 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968153518 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000151927 -0.000000041 0.000718713 2 9 -0.000134669 -0.000000012 -0.000645986 3 1 0.000000635 0.000000006 0.000004432 4 1 -0.000017893 0.000000046 -0.000077160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718713 RMS 0.000285972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463446 RMS 0.000215564 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.82D-08 DEPred=-9.84D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10470 R2 0.14208 0.29949 R3 -0.00928 -0.00619 0.59006 R4 -0.07142 -0.12496 -0.01223 0.09134 A1 0.00002 0.00010 0.00016 -0.00011 0.00015 A2 -0.00407 -0.00724 -0.00096 0.00533 -0.00047 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00233 A3 -0.00001 0.00377 ITU= 0 1 1 0 Eigenvalues --- 0.00004 0.00213 0.00377 0.32079 0.59013 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 3.78D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.97381 0.22711 -0.01057 -0.00198 0.00086 R3 R1 1 -0.00011 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.49154832D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25440 -1.62964 0.37524 Iteration 1 RMS(Cart)= 0.01682202 RMS(Int)= 0.00039488 Iteration 2 RMS(Cart)= 0.00035161 RMS(Int)= 0.00005530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005530 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00001835 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00002167 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00046 0.00000 0.00000 0.00000 8.52267 R2 1.74866 -0.00027 0.00048 -0.00058 -0.00022 1.74844 R3 1.74725 0.00000 0.00007 -0.00006 0.00001 1.74725 R4 6.77466 -0.00019 -0.00045 0.00058 0.00000 6.77467 A1 2.95582 0.00000 0.03801 0.00005 0.03805 2.99387 A2 3.11084 -0.00001 0.00567 0.00001 0.00567 3.11651 A3 3.14119 0.00000 -0.00008 -0.00000 -0.00008 3.14111 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.030509 0.001800 NO RMS Displacement 0.016795 0.001200 NO Predicted change in Energy=-1.478989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.422499 0.000024 -1.056851 2 9 0 0.529735 -0.000008 3.351477 3 1 0 0.860296 -0.000015 4.214973 4 1 0 -0.245213 -0.000001 -0.148762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.510001 0.000000 3 H 5.425651 0.924606 0.000000 4 H 0.925233 3.584999 4.501592 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 26783.2870019 2.4648712 2.4646444 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1262924032 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.83D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001109 -0.000001 -0.003249 Rot= 0.999998 0.000000 -0.001917 0.000001 Ang= 0.22 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968153560 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000128651 -0.000000036 0.000586824 2 9 -0.000136317 -0.000000011 -0.000636878 3 1 -0.000001134 0.000000006 -0.000001973 4 1 0.000008800 0.000000041 0.000052026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636878 RMS 0.000256239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418148 RMS 0.000194069 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.26D-08 DEPred=-1.48D-08 R= 2.88D+00 Trust test= 2.88D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11076 R2 0.15442 0.32450 R3 -0.01243 -0.01248 0.59329 R4 -0.07623 -0.13501 -0.00999 0.09495 A1 0.00036 0.00071 0.00007 -0.00048 0.00011 A2 -0.00430 -0.00761 -0.00050 0.00555 -0.00049 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00250 A3 -0.00001 0.00377 ITU= 0 0 1 1 0 Eigenvalues --- 0.00001 0.00229 0.00377 0.34517 0.59330 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.36D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.97806 0.20821 -0.00713 -0.00197 -0.00013 R3 R1 1 -0.00007 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.83880432D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.60697 -0.43749 -0.16948 0.00000 Iteration 1 RMS(Cart)= 0.01280222 RMS(Int)= 0.00022389 Iteration 2 RMS(Cart)= 0.00020091 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52267 -0.00042 0.00000 0.00000 -0.00000 8.52266 R2 1.74844 -0.00018 -0.00008 0.00015 0.00010 1.74854 R3 1.74725 -0.00000 0.00001 -0.00002 -0.00001 1.74725 R4 6.77467 -0.00024 -0.00017 -0.00015 -0.00028 6.77439 A1 2.99387 0.00000 0.02853 0.00001 0.02854 3.02241 A2 3.11651 -0.00001 0.00570 -0.00002 0.00568 3.12219 A3 3.14111 0.00000 -0.00006 0.00000 -0.00006 3.14105 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.023056 0.001800 NO RMS Displacement 0.012792 0.001200 NO Predicted change in Energy=-5.892799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.427288 0.000023 -1.056695 2 9 0 0.541936 -0.000008 3.347927 3 1 0 0.850069 -0.000015 4.219675 4 1 0 -0.242397 0.000000 -0.150070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.510000 0.000000 3 H 5.428786 0.924602 0.000000 4 H 0.925286 3.584852 4.504237 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 41212.2985679 2.4645953 2.4644479 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.1254985477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.81D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.001362 -0.000002 -0.002110 Rot= 0.999999 0.000000 -0.001491 0.000001 Ang= 0.17 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968153568 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000143287 -0.000000034 0.000644699 2 9 -0.000139533 -0.000000010 -0.000637491 3 1 -0.000000006 0.000000005 0.000000170 4 1 -0.000003748 0.000000038 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644699 RMS 0.000268033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437665 RMS 0.000202605 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.68D-09 DEPred=-5.89D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10580 R2 0.14431 0.30356 R3 -0.00997 -0.00770 0.59383 R4 -0.07259 -0.12764 -0.01269 0.09272 A1 0.00013 0.00021 0.00021 -0.00033 0.00009 A2 -0.00327 -0.00550 -0.00129 0.00474 -0.00039 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00208 A3 -0.00001 0.00377 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00001 0.00193 0.00377 0.32601 0.59388 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.31D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.97992 0.19931 -0.00589 -0.00198 0.00051 R3 R1 1 -0.00004 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.36715464D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: -0.56394 2.20127 -0.63733 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00936512 RMS(Int)= 0.00011649 Iteration 2 RMS(Cart)= 0.00010457 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00044 0.00000 0.00000 0.00000 8.52266 R2 1.74854 -0.00022 -0.00030 0.00026 -0.00002 1.74851 R3 1.74725 0.00000 0.00001 -0.00002 -0.00000 1.74724 R4 6.77439 -0.00021 0.00044 -0.00026 0.00019 6.77458 A1 3.02241 0.00000 -0.02038 0.00000 -0.02038 3.00203 A2 3.12219 -0.00001 -0.00527 -0.00009 -0.00535 3.11684 A3 3.14105 0.00000 0.00004 0.00000 0.00004 3.14109 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.016518 0.001800 NO RMS Displacement 0.009372 0.001200 NO Predicted change in Energy=-1.304087D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.51 -DE/DX = -0.0004 ! ! R2 R(1,4) 0.9253 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.5849 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 173.1713 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 178.8884 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00789925 RMS(Int)= 0.00824658 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00824658 Iteration 1 RMS(Cart)= 0.00263238 RMS(Int)= 0.00274813 Iteration 2 RMS(Cart)= 0.00087724 RMS(Int)= 0.00303814 Iteration 3 RMS(Cart)= 0.00029234 RMS(Int)= 0.00324578 Iteration 4 RMS(Cart)= 0.00009742 RMS(Int)= 0.00332456 Iteration 5 RMS(Cart)= 0.00003247 RMS(Int)= 0.00335177 Iteration 6 RMS(Cart)= 0.00001082 RMS(Int)= 0.00336094 Iteration 7 RMS(Cart)= 0.00000361 RMS(Int)= 0.00336401 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00336504 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00336538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.426338 0.000024 -1.069079 2 9 0 0.534885 -0.000008 3.357765 3 1 0 0.859177 -0.000015 4.223631 4 1 0 -0.245405 -0.000001 -0.151479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.530000 0.000000 3 H 5.446588 0.924602 0.000000 4 H 0.935268 3.594947 4.512393 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 29901.5470452 2.4435697 2.4433701 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0217951910 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000417 0.000002 -0.002253 Rot= 0.999999 -0.000000 0.001077 -0.000001 Ang= -0.12 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968024272 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 0.002257509 -0.000000334 0.011383302 2 9 -0.000138204 -0.000000011 -0.000640047 3 1 0.000000337 0.000000006 0.000002803 4 1 -0.002119642 0.000000339 -0.010746058 ------------------------------------------------------------------- Cartesian Forces: Max 0.011383302 RMS 0.004610453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007521559 RMS 0.003485630 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10580 R2 0.14431 0.30356 R3 -0.00997 -0.00770 0.59383 R4 -0.07259 -0.12764 -0.01269 0.09272 A1 0.00013 0.00021 0.00021 -0.00033 0.00009 A2 -0.00327 -0.00550 -0.00129 0.00474 -0.00039 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00208 A3 -0.00001 0.00377 ITU= 0 Eigenvalues --- 0.00001 0.00192 0.00377 0.32605 0.59388 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85170917D-04 EMin= 1.31233038D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01069050 RMS(Int)= 0.00013057 Iteration 2 RMS(Cart)= 0.00008989 RMS(Int)= 0.00007117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007117 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00002636 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00002816 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00408 0.00000 0.00000 -0.00000 8.56046 R2 1.76740 -0.00752 0.00000 -0.01690 -0.01674 1.75066 R3 1.74724 0.00000 0.00000 0.00011 0.00011 1.74736 R4 6.79347 0.00343 0.00000 0.01764 0.01780 6.81127 A1 3.00203 0.00000 0.00000 0.00780 0.00780 3.00983 A2 3.11748 0.00012 0.00000 -0.02182 -0.02181 3.09567 A3 3.14109 0.00000 0.00000 -0.00010 -0.00010 3.14100 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.020458 0.001800 NO RMS Displacement 0.010654 0.001200 NO Predicted change in Energy=-9.260552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.418765 0.000030 -1.068493 2 9 0 0.538370 -0.000007 3.359236 3 1 0 0.858945 -0.000015 4.226548 4 1 0 -0.256231 -0.000008 -0.156454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.529999 0.000000 3 H 5.447018 0.924661 0.000000 4 H 0.926409 3.604367 4.522645 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 29800.9019685 2.4432258 2.4430255 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0663638689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.88D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.010223 0.000005 0.001435 Rot= 1.000000 -0.000000 0.000400 0.000002 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968127123 A.U. after 9 cycles NFock= 9 Conv=0.13D-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 0.000335807 -0.000000108 0.001909526 2 9 -0.000123074 -0.000000020 -0.000558874 3 1 -0.000020674 0.000000010 -0.000068251 4 1 -0.000192058 0.000000118 -0.001282401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909526 RMS 0.000693606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080022 RMS 0.000529234 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-9.26D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 5.0454D-01 1.0102D-01 Trust test= 1.11D+00 RLast= 3.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09725 R2 0.12784 0.27190 R3 -0.01143 -0.01063 0.59386 R4 -0.06301 -0.10914 -0.01123 0.08211 A1 -0.00004 -0.00013 0.00022 -0.00015 0.00009 A2 -0.00178 -0.00254 -0.00126 0.00322 -0.00039 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00200 A3 -0.00001 0.00377 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00193 0.00377 0.28645 0.59386 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.19380997D-06 EMin= 1.38736381D-05 Quartic linear search produced a step of 0.12322. Iteration 1 RMS(Cart)= 0.10051868 RMS(Int)= 0.08682830 New curvilinear step failed, DQL= 6.88D-02 SP=-9.06D-01. ITry= 1 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.09828406 RMS(Int)= 0.07468246 New curvilinear step failed, DQL= 5.08D-02 SP=-9.01D-01. ITry= 2 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.09615821 RMS(Int)= 0.06268580 New curvilinear step failed, DQL= 2.62D-02 SP=-7.45D-01. ITry= 3 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.09110800 RMS(Int)= 0.04817669 Iteration 2 RMS(Cart)= 0.01936578 RMS(Int)= 0.03173976 New curvilinear step failed, DQL= 4.75D-02 SP=-8.49D-01. ITry= 4 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07807282 RMS(Int)= 0.02661853 Iteration 2 RMS(Cart)= 0.02373569 RMS(Int)= 0.02047960 New curvilinear step failed, DQL= 1.58D-02 SP=-9.13D-01. ITry= 5 IFail=1 DXMaxC= 9.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00650382 RMS(Int)= 0.04922059 Iteration 2 RMS(Cart)= 0.00008912 RMS(Int)= 0.04914559 Iteration 3 RMS(Cart)= 0.00008869 RMS(Int)= 0.04907094 Iteration 4 RMS(Cart)= 0.00008827 RMS(Int)= 0.04899666 Iteration 5 RMS(Cart)= 0.00008784 RMS(Int)= 0.04892273 Iteration 6 RMS(Cart)= 0.00008742 RMS(Int)= 0.04884915 Iteration 7 RMS(Cart)= 0.00008701 RMS(Int)= 0.04877592 Iteration 8 RMS(Cart)= 0.00008659 RMS(Int)= 0.04870304 Iteration 9 RMS(Cart)= 0.00008618 RMS(Int)= 0.04863050 Iteration 10 RMS(Cart)= 0.00008578 RMS(Int)= 0.04855830 Iteration 11 RMS(Cart)= 0.00008537 RMS(Int)= 0.04848644 Iteration 12 RMS(Cart)= 0.00008497 RMS(Int)= 0.04841492 Iteration 13 RMS(Cart)= 0.00008458 RMS(Int)= 0.04834373 Iteration 14 RMS(Cart)= 0.00008418 RMS(Int)= 0.04827287 Iteration 15 RMS(Cart)= 0.00008379 RMS(Int)= 0.04820234 Iteration 16 RMS(Cart)= 0.00008341 RMS(Int)= 0.04813214 Iteration 17 RMS(Cart)= 0.00008302 RMS(Int)= 0.04806226 Iteration 18 RMS(Cart)= 0.00008264 RMS(Int)= 0.04799270 Iteration 19 RMS(Cart)= 0.00008226 RMS(Int)= 0.04792345 Iteration 20 RMS(Cart)= 0.00008188 RMS(Int)= 0.04785453 Iteration 21 RMS(Cart)= 0.00008151 RMS(Int)= 0.04778591 Iteration 22 RMS(Cart)= 0.00008114 RMS(Int)= 0.04771761 Iteration 23 RMS(Cart)= 0.00008077 RMS(Int)= 0.04764961 Iteration 24 RMS(Cart)= 0.00008041 RMS(Int)= 0.04758193 Iteration 25 RMS(Cart)= 0.00008005 RMS(Int)= 0.04751454 Iteration 26 RMS(Cart)= 0.00007969 RMS(Int)= 0.04744746 Iteration 27 RMS(Cart)= 0.00007933 RMS(Int)= 0.04738068 Iteration 28 RMS(Cart)= 0.00007898 RMS(Int)= 0.04731419 Iteration 29 RMS(Cart)= 0.00007863 RMS(Int)= 0.04724800 Iteration 30 RMS(Cart)= 0.00007828 RMS(Int)= 0.04718211 Iteration 31 RMS(Cart)= 0.00007793 RMS(Int)= 0.04711650 Iteration 32 RMS(Cart)= 0.00007759 RMS(Int)= 0.04705118 Iteration 33 RMS(Cart)= 0.00007725 RMS(Int)= 0.04698615 Iteration 34 RMS(Cart)= 0.00007691 RMS(Int)= 0.04692140 Iteration 35 RMS(Cart)= 0.00007657 RMS(Int)= 0.04685694 Iteration 36 RMS(Cart)= 0.00007624 RMS(Int)= 0.04679275 Iteration 37 RMS(Cart)= 0.00007591 RMS(Int)= 0.04672885 Iteration 38 RMS(Cart)= 0.00007558 RMS(Int)= 0.04666522 Iteration 39 RMS(Cart)= 0.00007525 RMS(Int)= 0.04660186 Iteration 40 RMS(Cart)= 0.00007493 RMS(Int)= 0.04653878 Iteration 41 RMS(Cart)= 0.00007461 RMS(Int)= 0.04647597 Iteration 42 RMS(Cart)= 0.00007429 RMS(Int)= 0.04641342 Iteration 43 RMS(Cart)= 0.00007397 RMS(Int)= 0.04635114 Iteration 44 RMS(Cart)= 0.00007365 RMS(Int)= 0.04628913 Iteration 45 RMS(Cart)= 0.00007334 RMS(Int)= 0.04622738 Iteration 46 RMS(Cart)= 0.00007303 RMS(Int)= 0.04616589 Iteration 47 RMS(Cart)= 0.00007272 RMS(Int)= 0.04610466 Iteration 48 RMS(Cart)= 0.00007242 RMS(Int)= 0.04604368 Iteration 49 RMS(Cart)= 0.00007211 RMS(Int)= 0.04598296 Iteration 50 RMS(Cart)= 0.00007181 RMS(Int)= 0.04592250 Iteration 51 RMS(Cart)= 0.00007151 RMS(Int)= 0.04586229 Iteration 52 RMS(Cart)= 0.00007121 RMS(Int)= 0.04580232 Iteration 53 RMS(Cart)= 0.00007092 RMS(Int)= 0.04574261 Iteration 54 RMS(Cart)= 0.00007062 RMS(Int)= 0.04568314 Iteration 55 RMS(Cart)= 0.00007033 RMS(Int)= 0.04562392 Iteration 56 RMS(Cart)= 0.00007004 RMS(Int)= 0.04556494 Iteration 57 RMS(Cart)= 0.00006976 RMS(Int)= 0.04550620 Iteration 58 RMS(Cart)= 0.00006947 RMS(Int)= 0.04544770 Iteration 59 RMS(Cart)= 0.00006919 RMS(Int)= 0.04538945 Iteration 60 RMS(Cart)= 0.00006890 RMS(Int)= 0.04533142 Iteration 61 RMS(Cart)= 0.00006863 RMS(Int)= 0.04527364 Iteration 62 RMS(Cart)= 0.00006835 RMS(Int)= 0.04521608 Iteration 63 RMS(Cart)= 0.00006807 RMS(Int)= 0.04515876 Iteration 64 RMS(Cart)= 0.00006780 RMS(Int)= 0.04510167 Iteration 65 RMS(Cart)= 0.00006752 RMS(Int)= 0.04504481 Iteration 66 RMS(Cart)= 0.00006725 RMS(Int)= 0.04498817 Iteration 67 RMS(Cart)= 0.00006699 RMS(Int)= 0.04493176 Iteration 68 RMS(Cart)= 0.00006672 RMS(Int)= 0.04487558 Iteration 69 RMS(Cart)= 0.00006645 RMS(Int)= 0.04481961 Iteration 70 RMS(Cart)= 0.00006619 RMS(Int)= 0.04476387 Iteration 71 RMS(Cart)= 0.00006593 RMS(Int)= 0.04470835 Iteration 72 RMS(Cart)= 0.00006567 RMS(Int)= 0.04465305 Iteration 73 RMS(Cart)= 0.00006541 RMS(Int)= 0.04459796 Iteration 74 RMS(Cart)= 0.00006515 RMS(Int)= 0.04454309 Iteration 75 RMS(Cart)= 0.00006490 RMS(Int)= 0.04448844 Iteration 76 RMS(Cart)= 0.00006465 RMS(Int)= 0.04443400 Iteration 77 RMS(Cart)= 0.00006439 RMS(Int)= 0.04437977 Iteration 78 RMS(Cart)= 0.00006414 RMS(Int)= 0.04432574 Iteration 79 RMS(Cart)= 0.00006390 RMS(Int)= 0.04427193 Iteration 80 RMS(Cart)= 0.00006365 RMS(Int)= 0.04421833 Iteration 81 RMS(Cart)= 0.00006340 RMS(Int)= 0.04416493 Iteration 82 RMS(Cart)= 0.00006316 RMS(Int)= 0.04411173 Iteration 83 RMS(Cart)= 0.00006292 RMS(Int)= 0.04405874 Iteration 84 RMS(Cart)= 0.00006268 RMS(Int)= 0.04400595 Iteration 85 RMS(Cart)= 0.00006244 RMS(Int)= 0.04395337 Iteration 86 RMS(Cart)= 0.00006220 RMS(Int)= 0.04390098 Iteration 87 RMS(Cart)= 0.00006197 RMS(Int)= 0.04384879 Iteration 88 RMS(Cart)= 0.00006173 RMS(Int)= 0.04379679 Iteration 89 RMS(Cart)= 0.00006150 RMS(Int)= 0.04374500 Iteration 90 RMS(Cart)= 0.00006127 RMS(Int)= 0.04369340 Iteration 91 RMS(Cart)= 0.00006104 RMS(Int)= 0.04364199 Iteration 92 RMS(Cart)= 0.00006081 RMS(Int)= 0.04359077 Iteration 93 RMS(Cart)= 0.00006058 RMS(Int)= 0.04353974 Iteration 94 RMS(Cart)= 0.00006036 RMS(Int)= 0.04348891 Iteration 95 RMS(Cart)= 0.00006013 RMS(Int)= 0.04343826 Iteration 96 RMS(Cart)= 0.00005991 RMS(Int)= 0.04338780 Iteration 97 RMS(Cart)= 0.00005969 RMS(Int)= 0.04333753 Iteration 98 RMS(Cart)= 0.00005947 RMS(Int)= 0.04328744 Iteration 99 RMS(Cart)= 0.00005925 RMS(Int)= 0.04323753 Iteration100 RMS(Cart)= 0.00005903 RMS(Int)= 0.04318781 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.36D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05183243 RMS(Int)= 0.00348423 Iteration 2 RMS(Cart)= 0.00311025 RMS(Int)= 0.00019303 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00019288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019288 Iteration 1 RMS(Cart)= 0.00006186 RMS(Int)= 0.00006460 Iteration 2 RMS(Cart)= 0.00002062 RMS(Int)= 0.00007142 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00007630 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00007816 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00007880 ITry= 7 IFail=0 DXMaxC= 9.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00086 -0.00000 0.00000 0.00000 8.56046 R2 1.75066 -0.00108 -0.00206 -0.00125 -0.00212 1.74854 R3 1.74736 -0.00007 0.00001 -0.00015 -0.00005 1.74731 R4 6.81127 0.00022 0.00219 -0.00475 0.00074 6.81200 A1 3.00983 -0.00001 0.00096 0.27361 0.11040 3.12023 A2 3.09567 0.00006 -0.00269 0.09370 0.03480 3.13047 A3 3.14100 0.00000 -0.00001 -0.00049 -0.00021 3.14079 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.090518 0.001800 NO RMS Displacement 0.051831 0.001200 NO Predicted change in Energy=-2.446933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.441606 0.000019 -1.065284 2 9 0 0.586270 -0.000009 3.346559 3 1 0 0.817296 -0.000015 4.241870 4 1 0 -0.239641 0.000005 -0.162308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.529999 0.000000 3 H 5.454422 0.924637 0.000000 4 H 0.925287 3.604758 4.529227 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 985915.1189245 2.4425536 2.4425476 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0712289300 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.010042 0.000000 -0.005004 Rot= 0.999981 -0.000003 -0.006216 -0.000018 Ang= -0.71 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968129067 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000142531 -0.000000019 0.000653771 2 9 -0.000137510 -0.000000003 -0.000576810 3 1 -0.000010143 0.000000003 -0.000046320 4 1 0.000005123 0.000000019 -0.000030641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653771 RMS 0.000258612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436437 RMS 0.000203060 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-06 DEPred=-2.45D-06 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4734D-01 Trust test= 7.94D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09726 R2 0.12909 0.27680 R3 -0.01294 -0.01356 0.59368 R4 -0.06208 -0.10849 -0.00966 0.08024 A1 0.00009 0.00013 0.00021 -0.00027 0.00009 A2 -0.00327 -0.00563 -0.00120 0.00462 -0.00041 A3 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 A2 A3 A2 0.00229 A3 -0.00001 0.00377 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00214 0.00377 0.28723 0.59371 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.44D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.98156 0.19106 -0.00470 -0.00199 0.00174 R3 R1 1 0.00000 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.20859041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33149 -0.33149 Iteration 1 RMS(Cart)= 0.01662043 RMS(Int)= 0.00967163 New curvilinear step failed, DQL= 4.89D-04 SP=-3.85D-03. ITry= 1 IFail=1 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01666973 RMS(Int)= 0.00983431 New curvilinear step failed, DQL= 4.88D-04 SP=-5.25D-03. ITry= 2 IFail=1 DXMaxC= 2.82D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01672009 RMS(Int)= 0.01000272 New curvilinear step failed, DQL= 4.86D-04 SP=-6.78D-03. ITry= 3 IFail=1 DXMaxC= 2.84D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01677150 RMS(Int)= 0.01017658 New curvilinear step failed, DQL= 4.84D-04 SP=-8.43D-03. ITry= 4 IFail=1 DXMaxC= 2.86D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01682395 RMS(Int)= 0.01035563 New curvilinear step failed, DQL= 4.82D-04 SP=-1.02D-02. ITry= 5 IFail=1 DXMaxC= 2.89D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01687744 RMS(Int)= 0.01053958 New curvilinear step failed, DQL= 4.81D-04 SP=-1.21D-02. ITry= 6 IFail=1 DXMaxC= 2.91D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01693195 RMS(Int)= 0.01072820 New curvilinear step failed, DQL= 4.80D-04 SP=-1.41D-02. ITry= 7 IFail=1 DXMaxC= 2.93D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01698747 RMS(Int)= 0.01092125 New curvilinear step failed, DQL= 4.79D-04 SP=-1.62D-02. ITry= 8 IFail=1 DXMaxC= 2.95D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01704400 RMS(Int)= 0.01111848 New curvilinear step failed, DQL= 4.79D-04 SP=-1.83D-02. ITry= 9 IFail=1 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01710152 RMS(Int)= 0.01131969 New curvilinear step failed, DQL= 4.79D-04 SP=-2.06D-02. ITry=10 IFail=1 DXMaxC= 3.00D-02 DCOld= 1.00D+10 DXMaxT= 3.47D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00332409 RMS(Int)= 0.01107710 XScale= 5.00005453 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.00332408 RMS(Int)= 0.00830832 XScale= 2.50001806 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.00332412 RMS(Int)= 0.00554103 XScale= 1.66655865 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.00332447 RMS(Int)= 0.00695439 XScale= 1.91339573 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.00801427 RMS(Int)= 0.01390361 XScale= 4.44853740 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.01602611 RMS(Int)= 0.02779342 XScale= 0.94638094 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00320522 RMS(Int)= 0.01668087 XScale= 3.12669145 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00480737 RMS(Int)= 0.02084676 XScale= 1.73799194 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00801096 RMS(Int)= 0.02778947 XScale= 0.94685363 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00480658 RMS(Int)= 0.02501221 XScale= 1.16157827 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00720850 RMS(Int)= 0.03125933 XScale= 0.76782713 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00576680 RMS(Int)= 0.03000986 XScale= 0.82408429 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00115336 RMS(Int)= 0.02601170 XScale= 1.07426998 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00124941 RMS(Int)= 0.02709442 XScale= 0.99302540 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00119943 RMS(Int)= 0.02705111 XScale= 0.99604485 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00023989 RMS(Int)= 0.02621958 XScale= 1.05768634 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00024375 RMS(Int)= 0.02643081 XScale= 1.04133692 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00024771 RMS(Int)= 0.02664547 XScale= 1.02521748 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00025177 RMS(Int)= 0.02686365 XScale= 1.00932389 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00025593 RMS(Int)= 0.02708543 XScale= 0.99365207 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00024774 RMS(Int)= 0.02707833 XScale= 0.99414622 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.02690658 XScale= 1.00625240 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00004971 RMS(Int)= 0.02694966 XScale= 1.00318930 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00004987 RMS(Int)= 0.02699287 XScale= 1.00013457 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00005003 RMS(Int)= 0.02703622 XScale= 0.99708817 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.02703601 XScale= 0.99710275 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.02700150 XScale= 0.99952677 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.02701013 XScale= 0.99891930 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.02701013 XScale= 0.99891950 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.02700323 XScale= 0.99940526 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.02700495 XScale= 0.99928376 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.02700668 XScale= 0.99916227 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.02700841 XScale= 0.99904080 RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.02701013 XScale= 0.99891934 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.02701013 XScale= 0.99891937 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.02700875 XScale= 0.99901651 RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.02700910 XScale= 0.99899223 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.02700910 XScale= 0.99899223 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.02700882 XScale= 0.99901166 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00007237 XScale= 6.12350415 B after Tr= -0.700578 0.000034 0.165793 Rot= -0.000000 0.230291 -0.000006 0.973122 Ang= 180.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00044 0.00000 0.00000 0.00019 8.56065 R2 1.74854 -0.00023 -0.00070 0.00072 0.00047 1.74901 R3 1.74731 -0.00005 -0.00002 -0.00006 0.00286 1.75017 R4 6.81200 -0.00020 0.00024 -0.00076 -0.00031 6.81170 A1 3.12023 -0.00000 0.03660 -0.00281 -0.03650 3.08373 A2 3.13047 0.00001 0.01153 0.00261 0.00167 3.13214 A3 3.14079 0.00000 -0.00007 0.00001 -0.00093 3.13986 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.029858 0.001800 NO RMS Displacement 0.015159 0.001200 NO Predicted change in Energy=-2.670399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.439022 0.000027 -1.066062 2 9 0 0.570470 -0.000003 3.350128 3 1 0 0.830440 -0.000018 4.239042 4 1 0 -0.239569 -0.000005 -0.162271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.530101 0.000000 3 H 5.454876 0.926149 0.000000 4 H 0.925538 3.604596 4.529512 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 173596.1291326 2.4424436 2.4424092 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0611951383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.84D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.002568 -0.000006 0.001555 Rot= 0.999999 0.000005 0.001596 0.000023 Ang= 0.18 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968126330 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000210597 -0.000000060 0.000929367 2 9 0.000352713 -0.000000046 0.001067850 3 1 -0.000495119 0.000000037 -0.001693228 4 1 -0.000068191 0.000000069 -0.000303990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693228 RMS 0.000669702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764141 RMS 0.000715578 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.74D-06 DEPred=-2.67D-06 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.67D-02 DXMaxT set to 1.74D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09573 R2 0.12696 0.27430 R3 -0.00027 0.00120 0.60544 R4 -0.06345 -0.11200 -0.00593 0.08418 A1 -0.00005 -0.00010 0.00039 -0.00019 0.00009 A2 -0.00241 -0.00418 0.00008 0.00418 -0.00041 A3 -0.00023 -0.00043 0.00136 0.00016 0.00000 A2 A3 A2 0.00235 A3 0.00003 0.00377 ITU= -1 1 1 0 Eigenvalues --- 0.00001 0.00227 0.00376 0.29132 0.60552 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.50D-05 Eigenvector: A1 A2 R4 A3 R2 1 0.98287 0.18426 -0.00411 -0.00184 0.00168 R3 R1 1 -0.00070 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.30062316D-06. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22194 0.59451 0.18356 Iteration 1 RMS(Cart)= 0.00514449 RMS(Int)= 0.00008051 Iteration 2 RMS(Cart)= 0.00003495 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003718 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00002528 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56065 -0.00053 -0.00015 0.00000 -0.00019 8.56046 R2 1.74901 -0.00042 0.00002 -0.00047 -0.00055 1.74846 R3 1.75017 -0.00176 -0.00221 -0.00071 -0.00293 1.74724 R4 6.81170 -0.00011 0.00010 0.00036 0.00035 6.81205 A1 3.08373 0.00000 0.00814 0.00382 0.01196 3.09569 A2 3.13214 -0.00000 -0.00769 0.00828 0.00059 3.13273 A3 3.13986 0.00000 0.00076 0.00013 0.00089 3.14075 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.009973 0.001800 NO RMS Displacement 0.005148 0.001200 NO Predicted change in Energy=-2.777871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.440212 0.000020 -1.065405 2 9 0 0.575748 -0.000007 3.349199 3 1 0 0.825853 -0.000017 4.239329 4 1 0 -0.239070 0.000004 -0.162287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.530001 0.000000 3 H 5.453726 0.924599 0.000000 4 H 0.925246 3.604783 4.528607 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 271663.3063076 2.4426127 2.4425907 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0717838400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.000460 -0.000001 -0.000014 Rot= 1.000000 -0.000002 -0.000565 -0.000011 Ang= -0.06 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) = -200.968129125 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000138517 -0.000000022 0.000607006 2 9 -0.000143000 -0.000000005 -0.000620469 3 1 -0.000000677 0.000000003 -0.000003820 4 1 0.000005160 0.000000024 0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620469 RMS 0.000257134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421074 RMS 0.000194984 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.80D-06 DEPred=-2.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.9207D-01 3.7129D-02 Trust test= 1.01D+00 RLast= 1.24D-02 DXMaxT set to 1.74D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10041 R2 0.13519 0.28846 R3 -0.00291 -0.00306 0.60245 R4 -0.06334 -0.11062 -0.00196 0.07864 A1 -0.00013 -0.00024 0.00010 0.00013 0.00007 A2 -0.00230 -0.00407 0.00100 0.00271 -0.00033 A3 -0.00008 -0.00013 0.00117 0.00003 -0.00000 A2 A3 A2 0.00221 A3 0.00006 0.00377 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00217 0.00376 0.29428 0.60245 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.33D-05 Eigenvector: A1 A2 R4 R2 A3 1 0.98737 0.15835 -0.00376 0.00181 -0.00129 R3 R1 1 -0.00042 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.37461339D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01773 0.01047 0.01707 -0.04528 Iteration 1 RMS(Cart)= 0.00205138 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00042 0.00000 0.00000 -0.00000 8.56046 R2 1.74846 -0.00020 -0.00009 0.00012 0.00005 1.74851 R3 1.74724 -0.00000 0.00003 -0.00003 -0.00001 1.74723 R4 6.81205 -0.00022 0.00003 -0.00013 -0.00007 6.81198 A1 3.09569 -0.00000 0.00418 0.00004 0.00422 3.09991 A2 3.13273 -0.00000 0.00163 0.00003 0.00166 3.13439 A3 3.14075 0.00000 -0.00002 0.00002 -0.00000 3.14074 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-2.364799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.441198 0.000019 -1.065228 2 9 0 0.577589 -0.000007 3.348723 3 1 0 0.824205 -0.000017 4.239822 4 1 0 -0.238277 0.000005 -0.162480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.529999 0.000000 3 H 5.453880 0.924596 0.000000 4 H 0.925274 3.604744 4.528701 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 333520.7030193 2.4426015 2.4425836 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0716380839 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.82D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000513 -0.000001 -0.000142 Rot= 1.000000 0.000000 -0.000249 0.000000 Ang= 0.03 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) = -200.968129128 A.U. after 6 cycles NFock= 6 Conv=0.38D-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 0.000146913 -0.000000020 0.000637477 2 9 -0.000143911 -0.000000004 -0.000624200 3 1 0.000000172 0.000000003 -0.000000051 4 1 -0.000003173 0.000000021 -0.000013227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637477 RMS 0.000264336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431595 RMS 0.000199821 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.62D-09 DEPred=-2.36D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.54D-03 DXMaxT set to 1.74D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11836 R2 0.16869 0.35044 R3 -0.01183 -0.01979 0.60692 R4 -0.08519 -0.15203 0.00918 0.10420 A1 -0.00076 -0.00141 0.00041 0.00082 0.00009 A2 -0.00071 -0.00140 -0.00000 0.00091 -0.00037 A3 -0.00010 -0.00018 0.00116 0.00005 0.00000 A2 A3 A2 0.00184 A3 0.00002 0.00376 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00190 0.00376 0.37755 0.60875 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 9.31D-06 Eigenvector: A1 A2 R4 R2 A3 1 0.97959 0.20093 -0.00480 0.00279 -0.00106 R3 R1 1 -0.00050 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.95370571D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.77313 0.22687 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055875 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.56046 -0.00043 0.00000 0.00000 0.00000 8.56046 R2 1.74851 -0.00022 -0.00001 -0.00001 -0.00002 1.74849 R3 1.74723 -0.00000 0.00000 -0.00000 -0.00000 1.74723 R4 6.81198 -0.00021 0.00002 0.00001 0.00003 6.81200 A1 3.09991 0.00000 -0.00096 -0.00027 -0.00123 3.09868 A2 3.13439 -0.00000 -0.00038 0.00008 -0.00030 3.13409 A3 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-5.376957D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.53 -DE/DX = -0.0004 ! ! R2 R(1,4) 0.9253 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.6047 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 177.6116 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 179.5873 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.9514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00789685 RMS(Int)= 0.00824763 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00824763 Iteration 1 RMS(Cart)= 0.00263200 RMS(Int)= 0.00274891 Iteration 2 RMS(Cart)= 0.00087731 RMS(Int)= 0.00303904 Iteration 3 RMS(Cart)= 0.00029243 RMS(Int)= 0.00324681 Iteration 4 RMS(Cart)= 0.00009747 RMS(Int)= 0.00332566 Iteration 5 RMS(Cart)= 0.00003249 RMS(Int)= 0.00335290 Iteration 6 RMS(Cart)= 0.00001083 RMS(Int)= 0.00336209 Iteration 7 RMS(Cart)= 0.00000361 RMS(Int)= 0.00336516 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00336619 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00336653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.443875 0.000019 -1.077424 2 9 0 0.578772 -0.000007 3.356162 3 1 0 0.826382 -0.000017 4.246986 4 1 0 -0.238960 0.000005 -0.164887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.550000 0.000000 3 H 5.473837 0.924596 0.000000 4 H 0.935262 3.614757 4.538675 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 314885.9338923 2.4216712 2.4216525 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 21.9679761740 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.97D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000870 0.000000 -0.003614 Rot= 1.000000 -0.000000 0.000056 -0.000000 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) = -200.968000051 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.002546618 -0.000000193 0.011323649 2 9 -0.000143573 -0.000000004 -0.000624207 3 1 0.000000287 0.000000003 0.000001049 4 1 -0.002403333 0.000000194 -0.010700491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323649 RMS 0.004613360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524715 RMS 0.003487407 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11836 R2 0.16869 0.35044 R3 -0.01183 -0.01979 0.60692 R4 -0.08519 -0.15203 0.00918 0.10420 A1 -0.00076 -0.00141 0.00041 0.00082 0.00009 A2 -0.00071 -0.00140 -0.00000 0.00091 -0.00037 A3 -0.00010 -0.00018 0.00116 0.00005 0.00000 A2 A3 A2 0.00184 A3 0.00002 0.00376 ITU= 0 Eigenvalues --- 0.00001 0.00190 0.00376 0.37755 0.60875 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64029858D-04 EMin= 9.30897649D-06 Linear search not attempted -- first point. Maximum step size ( 0.174) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.07477634 RMS(Int)= 0.00775665 Iteration 2 RMS(Cart)= 0.00708245 RMS(Int)= 0.00013450 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00013413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013413 Iteration 1 RMS(Cart)= 0.00004296 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00005294 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00005422 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00408 0.00000 0.00000 -0.00000 8.59825 R2 1.76739 -0.00752 0.00000 -0.01484 -0.01454 1.75285 R3 1.74723 0.00000 0.00000 -0.00059 -0.00059 1.74664 R4 6.83090 0.00344 0.00000 0.01515 0.01545 6.84636 A1 3.09868 0.00000 0.00000 -0.16978 -0.16978 2.92889 A2 3.13429 0.00003 0.00000 -0.02973 -0.02972 3.10457 A3 3.14074 0.00000 0.00000 -0.00049 -0.00049 3.14026 Item Value Threshold Converged? Maximum Force 0.005484 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.136281 0.001800 NO RMS Displacement 0.075330 0.001200 NO Predicted change in Energy=-8.431335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.416539 0.000048 -1.076382 2 9 0 0.506655 0.000010 3.378975 3 1 0 0.887389 -0.000025 4.221197 4 1 0 -0.255186 -0.000033 -0.162954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.550000 0.000000 3 H 5.455692 0.924281 0.000000 4 H 0.927570 3.622935 4.530591 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 12996.8678399 2.4229816 2.4225299 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0120863115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.00D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.006392 0.000035 0.015434 Rot= 0.999963 0.000000 0.008655 0.000007 Ang= 0.99 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968098751 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000585119 -0.000000360 0.003197201 2 9 -0.000274378 -0.000000044 -0.000959231 3 1 0.000146598 0.000000011 0.000333829 4 1 -0.000457339 0.000000394 -0.002571800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197201 RMS 0.001242179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955241 RMS 0.000930999 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.87D-05 DEPred=-8.43D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.9207D-01 5.2100D-01 Trust test= 1.17D+00 RLast= 1.74D-01 DXMaxT set to 2.92D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09583 R2 0.12524 0.26670 R3 -0.00380 -0.00373 0.60797 R4 -0.06176 -0.10678 0.00115 0.07985 A1 0.00005 0.00019 0.00043 0.00000 0.00009 A2 0.00019 0.00039 -0.00001 -0.00000 -0.00037 A3 -0.00010 -0.00018 0.00116 0.00005 0.00000 A2 A3 A2 0.00182 A3 0.00002 0.00376 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00193 0.00376 0.28009 0.60801 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.58702655D-06 EMin= 1.05147961D-05 Quartic linear search produced a step of 0.29154. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.00939815 RMS(Int)= 0.08359419 Iteration 2 RMS(Cart)= 0.09262263 RMS(Int)= 0.02241433 Iteration 3 RMS(Cart)= 0.00852824 RMS(Int)= 1.18501382 New curvilinear step failed, DQL= 4.90D-02 SP=-8.07D-01. ITry= 1 IFail=1 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 2.92D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00926626 RMS(Int)= 0.07262062 Iteration 2 RMS(Cart)= 0.00032167 RMS(Int)= 0.07234841 Iteration 3 RMS(Cart)= 0.00031808 RMS(Int)= 0.07207922 Iteration 4 RMS(Cart)= 0.00031456 RMS(Int)= 0.07181300 Iteration 5 RMS(Cart)= 0.00031111 RMS(Int)= 0.07154967 Iteration 6 RMS(Cart)= 0.00030771 RMS(Int)= 0.07128921 Iteration 7 RMS(Cart)= 0.00030438 RMS(Int)= 0.07103154 Iteration 8 RMS(Cart)= 0.00030111 RMS(Int)= 0.07077663 Iteration 9 RMS(Cart)= 0.00029789 RMS(Int)= 0.07052443 Iteration 10 RMS(Cart)= 0.00029474 RMS(Int)= 0.07027488 Iteration 11 RMS(Cart)= 0.00029163 RMS(Int)= 0.07002794 Iteration 12 RMS(Cart)= 0.00028858 RMS(Int)= 0.06978357 Iteration 13 RMS(Cart)= 0.00028559 RMS(Int)= 0.06954172 Iteration 14 RMS(Cart)= 0.00028264 RMS(Int)= 0.06930235 Iteration 15 RMS(Cart)= 0.00027975 RMS(Int)= 0.06906542 Iteration 16 RMS(Cart)= 0.00027690 RMS(Int)= 0.06883088 Iteration 17 RMS(Cart)= 0.00027411 RMS(Int)= 0.06859870 Iteration 18 RMS(Cart)= 0.00027136 RMS(Int)= 0.06836884 Iteration 19 RMS(Cart)= 0.00026865 RMS(Int)= 0.06814125 Iteration 20 RMS(Cart)= 0.00026599 RMS(Int)= 0.06791591 Iteration 21 RMS(Cart)= 0.00026337 RMS(Int)= 0.06769277 Iteration 22 RMS(Cart)= 0.00026080 RMS(Int)= 0.06747180 Iteration 23 RMS(Cart)= 0.00025827 RMS(Int)= 0.06725296 Iteration 24 RMS(Cart)= 0.00025577 RMS(Int)= 0.06703623 Iteration 25 RMS(Cart)= 0.00025332 RMS(Int)= 0.06682156 Iteration 26 RMS(Cart)= 0.00025091 RMS(Int)= 0.06660892 Iteration 27 RMS(Cart)= 0.00024853 RMS(Int)= 0.06639829 Iteration 28 RMS(Cart)= 0.00024619 RMS(Int)= 0.06618963 Iteration 29 RMS(Cart)= 0.00024389 RMS(Int)= 0.06598291 Iteration 30 RMS(Cart)= 0.00024162 RMS(Int)= 0.06577810 Iteration 31 RMS(Cart)= 0.00023939 RMS(Int)= 0.06557517 Iteration 32 RMS(Cart)= 0.00023720 RMS(Int)= 0.06537409 Iteration 33 RMS(Cart)= 0.00023503 RMS(Int)= 0.06517484 Iteration 34 RMS(Cart)= 0.00023290 RMS(Int)= 0.06497739 Iteration 35 RMS(Cart)= 0.00023080 RMS(Int)= 0.06478171 Iteration 36 RMS(Cart)= 0.00022873 RMS(Int)= 0.06458777 Iteration 37 RMS(Cart)= 0.00022669 RMS(Int)= 0.06439555 Iteration 38 RMS(Cart)= 0.00022469 RMS(Int)= 0.06420502 Iteration 39 RMS(Cart)= 0.00022271 RMS(Int)= 0.06401617 Iteration 40 RMS(Cart)= 0.00022076 RMS(Int)= 0.06382895 Iteration 41 RMS(Cart)= 0.00021884 RMS(Int)= 0.06364336 Iteration 42 RMS(Cart)= 0.00021694 RMS(Int)= 0.06345937 Iteration 43 RMS(Cart)= 0.00021508 RMS(Int)= 0.06327695 Iteration 44 RMS(Cart)= 0.00021324 RMS(Int)= 0.06309609 Iteration 45 RMS(Cart)= 0.00021143 RMS(Int)= 0.06291675 Iteration 46 RMS(Cart)= 0.00020964 RMS(Int)= 0.06273893 Iteration 47 RMS(Cart)= 0.00020787 RMS(Int)= 0.06256259 Iteration 48 RMS(Cart)= 0.00020614 RMS(Int)= 0.06238772 Iteration 49 RMS(Cart)= 0.00020442 RMS(Int)= 0.06221430 Iteration 50 RMS(Cart)= 0.00020273 RMS(Int)= 0.06204231 Iteration 51 RMS(Cart)= 0.00020106 RMS(Int)= 0.06187172 Iteration 52 RMS(Cart)= 0.00019942 RMS(Int)= 0.06170252 Iteration 53 RMS(Cart)= 0.00019779 RMS(Int)= 0.06153470 Iteration 54 RMS(Cart)= 0.00019619 RMS(Int)= 0.06136822 Iteration 55 RMS(Cart)= 0.00019461 RMS(Int)= 0.06120308 Iteration 56 RMS(Cart)= 0.00019306 RMS(Int)= 0.06103926 Iteration 57 RMS(Cart)= 0.00019152 RMS(Int)= 0.06087673 Iteration 58 RMS(Cart)= 0.00019000 RMS(Int)= 0.06071549 Iteration 59 RMS(Cart)= 0.00018850 RMS(Int)= 0.06055551 Iteration 60 RMS(Cart)= 0.00018702 RMS(Int)= 0.06039678 Iteration 61 RMS(Cart)= 0.00018557 RMS(Int)= 0.06023929 Iteration 62 RMS(Cart)= 0.00018413 RMS(Int)= 0.06008301 Iteration 63 RMS(Cart)= 0.00018270 RMS(Int)= 0.05992793 Iteration 64 RMS(Cart)= 0.00018130 RMS(Int)= 0.05977404 Iteration 65 RMS(Cart)= 0.00017991 RMS(Int)= 0.05962131 Iteration 66 RMS(Cart)= 0.00017855 RMS(Int)= 0.05946975 Iteration 67 RMS(Cart)= 0.00017720 RMS(Int)= 0.05931932 Iteration 68 RMS(Cart)= 0.00017586 RMS(Int)= 0.05917003 Iteration 69 RMS(Cart)= 0.00017455 RMS(Int)= 0.05902184 Iteration 70 RMS(Cart)= 0.00017324 RMS(Int)= 0.05887476 Iteration 71 RMS(Cart)= 0.00017196 RMS(Int)= 0.05872876 Iteration 72 RMS(Cart)= 0.00017069 RMS(Int)= 0.05858384 Iteration 73 RMS(Cart)= 0.00016944 RMS(Int)= 0.05843997 Iteration 74 RMS(Cart)= 0.00016820 RMS(Int)= 0.05829715 Iteration 75 RMS(Cart)= 0.00016698 RMS(Int)= 0.05815537 Iteration 76 RMS(Cart)= 0.00016577 RMS(Int)= 0.05801460 Iteration 77 RMS(Cart)= 0.00016457 RMS(Int)= 0.05787485 Iteration 78 RMS(Cart)= 0.00016339 RMS(Int)= 0.05773610 Iteration 79 RMS(Cart)= 0.00016223 RMS(Int)= 0.05759833 Iteration 80 RMS(Cart)= 0.00016108 RMS(Int)= 0.05746153 Iteration 81 RMS(Cart)= 0.00015994 RMS(Int)= 0.05732570 Iteration 82 RMS(Cart)= 0.00015881 RMS(Int)= 0.05719082 Iteration 83 RMS(Cart)= 0.00015770 RMS(Int)= 0.05705688 Iteration 84 RMS(Cart)= 0.00015660 RMS(Int)= 0.05692387 Iteration 85 RMS(Cart)= 0.00015551 RMS(Int)= 0.05679178 Iteration 86 RMS(Cart)= 0.00015444 RMS(Int)= 0.05666060 Iteration 87 RMS(Cart)= 0.00015338 RMS(Int)= 0.05653031 Iteration 88 RMS(Cart)= 0.00015233 RMS(Int)= 0.05640092 Iteration 89 RMS(Cart)= 0.00015129 RMS(Int)= 0.05627240 Iteration 90 RMS(Cart)= 0.00015027 RMS(Int)= 0.05614475 Iteration 91 RMS(Cart)= 0.00014925 RMS(Int)= 0.05601796 Iteration 92 RMS(Cart)= 0.00014825 RMS(Int)= 0.05589201 Iteration 93 RMS(Cart)= 0.00014726 RMS(Int)= 0.05576691 Iteration 94 RMS(Cart)= 0.00014628 RMS(Int)= 0.05564264 Iteration 95 RMS(Cart)= 0.00014531 RMS(Int)= 0.05551918 Iteration 96 RMS(Cart)= 0.00014435 RMS(Int)= 0.05539654 Iteration 97 RMS(Cart)= 0.00014340 RMS(Int)= 0.05527470 Iteration 98 RMS(Cart)= 0.00014246 RMS(Int)= 0.05515366 Iteration 99 RMS(Cart)= 0.00014153 RMS(Int)= 0.05503340 Iteration100 RMS(Cart)= 0.00014061 RMS(Int)= 0.05491392 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 2.92D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00822365 RMS(Int)= 0.06246028 Iteration 2 RMS(Cart)= 0.00021868 RMS(Int)= 0.06227539 Iteration 3 RMS(Cart)= 0.00021674 RMS(Int)= 0.06209212 Iteration 4 RMS(Cart)= 0.00021483 RMS(Int)= 0.06191047 Iteration 5 RMS(Cart)= 0.00021294 RMS(Int)= 0.06173039 Iteration 6 RMS(Cart)= 0.00021109 RMS(Int)= 0.06155188 Iteration 7 RMS(Cart)= 0.00020926 RMS(Int)= 0.06137490 Iteration 8 RMS(Cart)= 0.00020746 RMS(Int)= 0.06119944 Iteration 9 RMS(Cart)= 0.00020568 RMS(Int)= 0.06102547 Iteration 10 RMS(Cart)= 0.00020394 RMS(Int)= 0.06085298 Iteration 11 RMS(Cart)= 0.00020221 RMS(Int)= 0.06068193 Iteration 12 RMS(Cart)= 0.00020051 RMS(Int)= 0.06051231 Iteration 13 RMS(Cart)= 0.00019884 RMS(Int)= 0.06034411 Iteration 14 RMS(Cart)= 0.00019718 RMS(Int)= 0.06017729 Iteration 15 RMS(Cart)= 0.00019555 RMS(Int)= 0.06001185 Iteration 16 RMS(Cart)= 0.00019395 RMS(Int)= 0.05984776 Iteration 17 RMS(Cart)= 0.00019236 RMS(Int)= 0.05968500 Iteration 18 RMS(Cart)= 0.00019080 RMS(Int)= 0.05952356 Iteration 19 RMS(Cart)= 0.00018926 RMS(Int)= 0.05936341 Iteration 20 RMS(Cart)= 0.00018774 RMS(Int)= 0.05920455 Iteration 21 RMS(Cart)= 0.00018624 RMS(Int)= 0.05904694 Iteration 22 RMS(Cart)= 0.00018476 RMS(Int)= 0.05889059 Iteration 23 RMS(Cart)= 0.00018330 RMS(Int)= 0.05873546 Iteration 24 RMS(Cart)= 0.00018186 RMS(Int)= 0.05858155 Iteration 25 RMS(Cart)= 0.00018043 RMS(Int)= 0.05842883 Iteration 26 RMS(Cart)= 0.00017903 RMS(Int)= 0.05827730 Iteration 27 RMS(Cart)= 0.00017765 RMS(Int)= 0.05812693 Iteration 28 RMS(Cart)= 0.00017628 RMS(Int)= 0.05797771 Iteration 29 RMS(Cart)= 0.00017493 RMS(Int)= 0.05782963 Iteration 30 RMS(Cart)= 0.00017360 RMS(Int)= 0.05768268 Iteration 31 RMS(Cart)= 0.00017228 RMS(Int)= 0.05753683 Iteration 32 RMS(Cart)= 0.00017099 RMS(Int)= 0.05739207 Iteration 33 RMS(Cart)= 0.00016970 RMS(Int)= 0.05724839 Iteration 34 RMS(Cart)= 0.00016844 RMS(Int)= 0.05710578 Iteration 35 RMS(Cart)= 0.00016719 RMS(Int)= 0.05696423 Iteration 36 RMS(Cart)= 0.00016595 RMS(Int)= 0.05682371 Iteration 37 RMS(Cart)= 0.00016473 RMS(Int)= 0.05668422 Iteration 38 RMS(Cart)= 0.00016353 RMS(Int)= 0.05654575 Iteration 39 RMS(Cart)= 0.00016234 RMS(Int)= 0.05640828 Iteration 40 RMS(Cart)= 0.00016117 RMS(Int)= 0.05627180 Iteration 41 RMS(Cart)= 0.00016001 RMS(Int)= 0.05613629 Iteration 42 RMS(Cart)= 0.00015886 RMS(Int)= 0.05600176 Iteration 43 RMS(Cart)= 0.00015773 RMS(Int)= 0.05586817 Iteration 44 RMS(Cart)= 0.00015661 RMS(Int)= 0.05573554 Iteration 45 RMS(Cart)= 0.00015550 RMS(Int)= 0.05560383 Iteration 46 RMS(Cart)= 0.00015441 RMS(Int)= 0.05547305 Iteration 47 RMS(Cart)= 0.00015333 RMS(Int)= 0.05534317 Iteration 48 RMS(Cart)= 0.00015226 RMS(Int)= 0.05521420 Iteration 49 RMS(Cart)= 0.00015120 RMS(Int)= 0.05508612 Iteration 50 RMS(Cart)= 0.00015016 RMS(Int)= 0.05495891 Iteration 51 RMS(Cart)= 0.00014913 RMS(Int)= 0.05483258 Iteration 52 RMS(Cart)= 0.00014811 RMS(Int)= 0.05470710 Iteration 53 RMS(Cart)= 0.00014710 RMS(Int)= 0.05458248 Iteration 54 RMS(Cart)= 0.00014611 RMS(Int)= 0.05445869 Iteration 55 RMS(Cart)= 0.00014512 RMS(Int)= 0.05433574 Iteration 56 RMS(Cart)= 0.00014415 RMS(Int)= 0.05421360 Iteration 57 RMS(Cart)= 0.00014319 RMS(Int)= 0.05409228 Iteration 58 RMS(Cart)= 0.00014224 RMS(Int)= 0.05397176 Iteration 59 RMS(Cart)= 0.00014129 RMS(Int)= 0.05385204 Iteration 60 RMS(Cart)= 0.00014036 RMS(Int)= 0.05373310 Iteration 61 RMS(Cart)= 0.00013944 RMS(Int)= 0.05361493 Iteration 62 RMS(Cart)= 0.00013853 RMS(Int)= 0.05349754 Iteration 63 RMS(Cart)= 0.00013763 RMS(Int)= 0.05338090 Iteration 64 RMS(Cart)= 0.00013674 RMS(Int)= 0.05326502 Iteration 65 RMS(Cart)= 0.00013586 RMS(Int)= 0.05314988 Iteration 66 RMS(Cart)= 0.00013499 RMS(Int)= 0.05303547 Iteration 67 RMS(Cart)= 0.00013413 RMS(Int)= 0.05292180 Iteration 68 RMS(Cart)= 0.00013327 RMS(Int)= 0.05280884 Iteration 69 RMS(Cart)= 0.00013243 RMS(Int)= 0.05269659 Iteration 70 RMS(Cart)= 0.00013160 RMS(Int)= 0.05258505 Iteration 71 RMS(Cart)= 0.00013077 RMS(Int)= 0.05247421 Iteration 72 RMS(Cart)= 0.00012995 RMS(Int)= 0.05236406 Iteration 73 RMS(Cart)= 0.00012914 RMS(Int)= 0.05225459 Iteration 74 RMS(Cart)= 0.00012834 RMS(Int)= 0.05214579 Iteration 75 RMS(Cart)= 0.00012755 RMS(Int)= 0.05203767 Iteration 76 RMS(Cart)= 0.00012677 RMS(Int)= 0.05193021 Iteration 77 RMS(Cart)= 0.00012599 RMS(Int)= 0.05182340 Iteration 78 RMS(Cart)= 0.00012522 RMS(Int)= 0.05171724 Iteration 79 RMS(Cart)= 0.00012446 RMS(Int)= 0.05161172 Iteration 80 RMS(Cart)= 0.00012371 RMS(Int)= 0.05150684 Iteration 81 RMS(Cart)= 0.00012296 RMS(Int)= 0.05140259 Iteration 82 RMS(Cart)= 0.00012223 RMS(Int)= 0.05129896 Iteration 83 RMS(Cart)= 0.00012150 RMS(Int)= 0.05119594 Iteration 84 RMS(Cart)= 0.00012077 RMS(Int)= 0.05109354 Iteration 85 RMS(Cart)= 0.00012006 RMS(Int)= 0.05099174 Iteration 86 RMS(Cart)= 0.00011935 RMS(Int)= 0.05089054 Iteration 87 RMS(Cart)= 0.00011865 RMS(Int)= 0.05078993 Iteration 88 RMS(Cart)= 0.00011795 RMS(Int)= 0.05068991 Iteration 89 RMS(Cart)= 0.00011726 RMS(Int)= 0.05059047 Iteration 90 RMS(Cart)= 0.00011658 RMS(Int)= 0.05049161 Iteration 91 RMS(Cart)= 0.00011591 RMS(Int)= 0.05039331 Iteration 92 RMS(Cart)= 0.00011524 RMS(Int)= 0.05029558 Iteration 93 RMS(Cart)= 0.00011458 RMS(Int)= 0.05019841 Iteration 94 RMS(Cart)= 0.00011392 RMS(Int)= 0.05010179 Iteration 95 RMS(Cart)= 0.00011328 RMS(Int)= 0.05000572 Iteration 96 RMS(Cart)= 0.00011263 RMS(Int)= 0.04991019 Iteration 97 RMS(Cart)= 0.00011200 RMS(Int)= 0.04981520 Iteration 98 RMS(Cart)= 0.00011136 RMS(Int)= 0.04972075 Iteration 99 RMS(Cart)= 0.00011074 RMS(Int)= 0.04962682 Iteration100 RMS(Cart)= 0.00011012 RMS(Int)= 0.04953341 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.08D-02 DCOld= 1.00D+10 DXMaxT= 2.92D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06877699 RMS(Int)= 0.00628504 Iteration 2 RMS(Cart)= 0.00555874 RMS(Int)= 0.00026899 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00026406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026406 Iteration 1 RMS(Cart)= 0.00008446 RMS(Int)= 0.00008822 Iteration 2 RMS(Cart)= 0.00002815 RMS(Int)= 0.00009753 Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00010419 Iteration 4 RMS(Cart)= 0.00000313 RMS(Int)= 0.00010673 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00010760 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010789 ITry= 4 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 2.92D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00130 -0.00000 0.00000 0.00000 8.59825 R2 1.75285 -0.00196 -0.00424 -0.00145 -0.00464 1.74821 R3 1.74664 0.00036 -0.00017 0.00014 -0.00007 1.74657 R4 6.84636 0.00066 0.00451 -0.00203 0.00369 6.85005 A1 2.92889 0.00001 -0.04950 0.28421 0.14945 3.07834 A2 3.10457 0.00003 -0.00866 0.06727 0.03843 3.14300 A3 3.14026 0.00000 -0.00014 -0.00054 -0.00052 3.13974 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.121211 0.001800 NO RMS Displacement 0.068679 0.001200 NO Predicted change in Energy=-8.543320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.444648 0.000021 -1.074340 2 9 0 0.570797 -0.000001 3.360901 3 1 0 0.833348 -0.000022 4.247068 4 1 0 -0.237178 0.000001 -0.172792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.550000 0.000000 3 H 5.472720 0.924243 0.000000 4 H 0.925112 3.624888 4.547658 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 159922.9472510 2.4214343 2.4213976 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0220774519 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.010440 -0.000071 -0.009620 Rot= 0.999968 0.000012 -0.008049 0.000049 Ang= 0.92 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968104777 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000121043 -0.000000031 0.000462672 2 9 -0.000246510 -0.000000003 -0.000999316 3 1 0.000110618 -0.000000003 0.000383362 4 1 0.000014850 0.000000037 0.000153282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999316 RMS 0.000350123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398982 RMS 0.000231901 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-06 DEPred=-8.54D-06 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.9121D-01 4.6327D-01 Trust test= 7.05D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09452 R2 0.12240 0.26062 R3 0.00120 0.00625 0.60825 R4 -0.06027 -0.10359 -0.00382 0.07819 A1 -0.00024 -0.00038 0.00043 0.00029 0.00009 A2 -0.00258 -0.00514 -0.00027 0.00275 -0.00036 A3 -0.00011 -0.00019 0.00116 0.00005 0.00000 A2 A3 A2 0.00202 A3 0.00002 0.00376 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00198 0.00376 0.27296 0.60841 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.30D-05 Eigenvector: A1 A2 R2 R4 A3 1 0.98115 0.19318 0.00412 -0.00374 -0.00091 R3 R1 1 -0.00067 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.08794546D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96693 0.03307 Iteration 1 RMS(Cart)= 0.00491792 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00001608 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00037 -0.00000 0.00000 -0.00000 8.59825 R2 1.74821 -0.00011 0.00015 -0.00005 0.00013 1.74834 R3 1.74657 0.00040 0.00000 0.00064 0.00065 1.74721 R4 6.85005 -0.00026 -0.00012 0.00003 -0.00006 6.84999 A1 3.07834 0.00001 -0.00494 0.00781 0.00287 3.08121 A2 3.14300 -0.00003 -0.00127 -0.01081 -0.01208 3.13092 A3 3.13974 0.00000 0.00002 -0.00015 -0.00013 3.13961 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.009823 0.001800 NO RMS Displacement 0.004918 0.001200 NO Predicted change in Energy=-2.822196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.440542 0.000029 -1.075392 2 9 0 0.571788 -0.000001 3.360561 3 1 0 0.833449 -0.000020 4.247349 4 1 0 -0.242376 -0.000008 -0.171681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.550000 0.000000 3 H 5.473082 0.924585 0.000000 4 H 0.925183 3.624858 4.548101 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 158687.8774223 2.4214085 2.4213716 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0197174405 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.87D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= 0.005230 0.000010 -0.001148 Rot= 1.000000 -0.000001 0.000296 -0.000001 Ang= -0.03 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) = -200.968105091 A.U. after 6 cycles NFock= 6 Conv=0.82D-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 0.000124527 -0.000000056 0.000544351 2 9 -0.000141850 -0.000000022 -0.000622075 3 1 0.000001911 0.000000010 0.000006951 4 1 0.000015411 0.000000069 0.000070773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622075 RMS 0.000245666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396427 RMS 0.000184546 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.14D-07 DEPred=-2.82D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.24D-02 DXMaxT set to 4.63D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09243 R2 0.11814 0.25192 R3 -0.01315 -0.02508 0.63242 R4 -0.05817 -0.09929 0.01197 0.07606 A1 -0.00043 -0.00078 0.00072 0.00049 0.00009 A2 -0.00145 -0.00271 0.00127 0.00152 -0.00034 A3 -0.00011 -0.00019 0.00116 0.00005 0.00000 A2 A3 A2 0.00182 A3 0.00002 0.00376 ITU= 0 1 1 0 Eigenvalues --- 0.00002 0.00186 0.00376 0.26149 0.63428 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.57D-05 Eigenvector: A1 A2 R4 R2 R3 1 0.98057 0.19606 -0.00580 0.00288 -0.00129 A3 R1 1 -0.00076 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.81750006D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46976 -0.16121 -0.30855 Iteration 1 RMS(Cart)= 0.02095740 RMS(Int)= 0.00062535 Iteration 2 RMS(Cart)= 0.00056200 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004233 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001690 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00040 -0.00000 0.00000 0.00000 8.59825 R2 1.74834 -0.00016 -0.00137 0.00168 0.00040 1.74875 R3 1.74721 0.00001 0.00028 -0.00017 0.00012 1.74733 R4 6.84999 -0.00023 0.00111 -0.00168 -0.00047 6.84952 A1 3.08121 0.00000 0.04746 0.00064 0.04810 3.12931 A2 3.13092 -0.00000 0.00618 0.00014 0.00632 3.13724 A3 3.13961 0.00000 -0.00022 0.00016 -0.00006 3.13954 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.039309 0.001800 NO RMS Displacement 0.020958 0.001200 NO Predicted change in Energy=-1.050402D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.447170 0.000019 -1.074332 2 9 0 0.592589 -0.000008 3.355272 3 1 0 0.815724 -0.000016 4.252592 4 1 0 -0.238825 0.000005 -0.172694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.550000 0.000000 3 H 5.474580 0.924647 0.000000 4 H 0.925397 3.624610 4.549201 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3395616.9082821 2.4212865 2.4212847 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0180122972 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000401 -0.000008 -0.002371 Rot= 0.999997 -0.000001 -0.002387 -0.000007 Ang= -0.27 deg. ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16739908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.968105082 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000179618 -0.000000022 0.000780337 2 9 -0.000129846 -0.000000004 -0.000552481 3 1 -0.000014644 0.000000003 -0.000061302 4 1 -0.000035128 0.000000023 -0.000166554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780337 RMS 0.000288131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477093 RMS 0.000226749 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 8.59D-09 DEPred=-1.05D-10 R=-8.18D+01 Trust test=-8.18D+01 RLast= 4.85D-02 DXMaxT set to 2.32D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12237 R2 0.17727 0.36860 R3 0.00587 0.00944 0.54224 R4 -0.08927 -0.16077 -0.00995 0.10829 A1 -0.00014 -0.00027 -0.00057 0.00016 0.00007 A2 -0.00419 -0.00799 0.00415 0.00443 -0.00030 A3 -0.00010 -0.00018 0.00118 0.00005 0.00000 A2 A3 A2 0.00193 A3 0.00002 0.00376 ITU= -1 0 1 1 0 Eigenvalues --- 0.00002 0.00175 0.00376 0.39815 0.54357 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 1.58D-05 Eigenvector: A1 A2 R4 R2 A3 1 0.98432 0.17629 -0.00400 0.00293 -0.00097 R3 R1 1 -0.00044 0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.87352003D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.58268 0.37982 0.06055 -0.02305 Iteration 1 RMS(Cart)= 0.00716380 RMS(Int)= 0.00007437 Iteration 2 RMS(Cart)= 0.00006713 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00048 -0.00000 0.00000 -0.00000 8.59825 R2 1.74875 -0.00032 -0.00028 -0.00000 -0.00028 1.74847 R3 1.74733 -0.00006 -0.00007 -0.00003 -0.00011 1.74722 R4 6.84952 -0.00015 0.00028 0.00000 0.00029 6.84981 A1 3.12931 -0.00000 -0.01674 0.00000 -0.01674 3.11257 A2 3.13724 0.00000 -0.00130 -0.00000 -0.00130 3.13594 A3 3.13954 0.00000 0.00002 0.00001 0.00003 3.13957 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013658 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-2.539194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.445198 0.000022 -1.074661 2 9 0 0.585362 -0.000006 3.357093 3 1 0 0.821849 -0.000017 4.250927 4 1 0 -0.239694 0.000001 -0.172523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.549999 0.000000 3 H 5.474239 0.924590 0.000000 4 H 0.925249 3.624762 4.549042 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 678864.2702893 2.4213106 2.4213019 Standard basis: 6-311+G(2d,p) (5D, 7F) 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 22.0191553444 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 3.86D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385788/Gau-747253.chk" B after Tr= -0.000256 0.000002 0.000846 Rot= 1.000000 0.000001 0.000799 0.000003 Ang= 0.09 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) = -200.968105110 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000142464 -0.000000032 0.000616672 2 9 -0.000143291 -0.000000010 -0.000616192 3 1 0.000000680 0.000000005 0.000002015 4 1 0.000000147 0.000000036 -0.000002495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616672 RMS 0.000258331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421144 RMS 0.000194954 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.78D-08 DEPred=-2.54D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.68D-02 DXMaxT set to 2.32D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10048 R2 0.13462 0.28543 R3 -0.00100 -0.00351 0.60486 R4 -0.06642 -0.11629 -0.00140 0.08445 A1 0.00008 0.00017 -0.00029 -0.00007 0.00007 A2 -0.00161 -0.00300 0.00418 0.00171 -0.00034 A3 -0.00011 -0.00019 0.00117 0.00005 0.00000 A2 A3 A2 0.00186 A3 0.00002 0.00376 ITU= 0 -1 0 1 1 0 Eigenvalues --- 0.00001 0.00186 0.00376 0.30127 0.60490 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 6.55D-06 Eigenvector: A1 A2 R4 A3 R3 1 0.98276 0.18489 -0.00202 -0.00107 -0.00080 R2 R1 1 0.00056 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.08144447D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.41966 0.58034 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00553303 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.59825 -0.00042 0.00000 0.00000 0.00000 8.59825 R2 1.74847 -0.00021 0.00016 -0.00016 0.00001 1.74848 R3 1.74722 0.00000 0.00006 -0.00007 -0.00001 1.74721 R4 6.84981 -0.00021 -0.00017 0.00014 -0.00003 6.84978 A1 3.11257 0.00000 0.00971 0.00248 0.01219 3.12477 A2 3.13594 -0.00000 0.00076 0.00216 0.00291 3.13885 A3 3.13957 0.00000 -0.00002 0.00000 -0.00002 3.13956 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.010030 0.001800 NO RMS Displacement 0.005533 0.001200 NO Predicted change in Energy=-2.879099D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.55 -DE/DX = -0.0004 ! ! R2 R(1,4) 0.9252 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9246 -DE/DX = 0.0 ! ! R4 R(2,4) 3.6248 -DE/DX = -0.0002 ! ! A1 A(3,2,4) 178.3372 -DE/DX = 0.0 ! ! A2 L(1,4,2,3,-1) 179.676 -DE/DX = 0.0 ! ! A3 L(1,4,2,3,-2) 179.8843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -200.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.973234 -0.973459 -0.973649 -0.973806 -0.973933 R1 2.550000 2.570000 2.590000 2.610000 2.629999 R2 0.931305 0.931459 0.931493 0.931518 0.931522 R3 0.928404 0.928567 0.928186 0.928076 0.927968 R4 1.650277 1.666396 1.684253 1.702341 1.720709 A1 111.374350 112.082404 112.598521 113.089416 113.540156 A2 161.311710 162.483112 163.193152 163.852629 164.443598 A3 179.999994 180.000038 179.999782 179.997880 179.941078 6 7 8 9 10 Eigenvalues -- -0.974033 -0.974107 -0.974159 -0.974191 -0.974204 R1 2.650000 2.670000 2.690000 2.710000 2.730000 R2 0.931506 0.931493 0.931466 0.931420 0.931369 R3 0.927860 0.927758 0.927658 0.927561 0.927466 R4 1.739248 1.758125 1.777396 1.796197 1.815681 A1 114.003964 114.399037 114.734540 115.168703 115.486315 A2 164.999132 165.442916 165.753504 166.256609 166.504639 A3 179.974080 179.999711 179.987450 179.998789 179.997754 11 12 13 14 15 Eigenvalues -- -0.974200 -0.974182 -0.974149 -0.974105 -0.974051 R1 2.750000 2.770000 2.790000 2.810000 2.830000 R2 0.931313 0.931246 0.931168 0.931089 0.931004 R3 0.927375 0.927286 0.927198 0.927115 0.927035 R4 1.834718 1.854354 1.873884 1.893392 1.912961 A1 115.902431 116.207965 116.546798 116.895526 117.239586 A2 166.937511 167.137355 167.387381 167.649624 167.891849 A3 179.999840 179.999628 179.999871 179.999958 179.999979 16 17 18 19 20 Eigenvalues -- -0.973987 -0.973915 -0.973835 -0.973750 -0.973659 R1 2.850000 2.870000 2.890000 2.910000 2.930000 R2 0.930914 0.930819 0.930719 0.930615 0.930508 R3 0.926957 0.926882 0.926809 0.926739 0.926670 R4 1.932585 1.952256 1.971972 1.991726 2.011515 A1 117.579923 117.917179 118.251878 118.584615 118.915994 A2 168.115622 168.322502 168.513749 168.690691 168.854769 A3 179.999983 179.999983 179.999982 179.999980 179.999979 21 22 23 24 25 Eigenvalues -- -0.973563 -0.973464 -0.973362 -0.973257 -0.973149 R1 2.950000 2.970000 2.990000 3.010000 3.030000 R2 0.930398 0.930286 0.930173 0.930059 0.929944 R3 0.926604 0.926541 0.926479 0.926419 0.926360 R4 2.031333 2.051177 2.071040 2.090921 2.110819 A1 119.246557 119.576582 119.906731 120.236833 120.567088 A2 169.007528 169.150294 169.284995 169.411966 169.531914 A3 179.999978 179.999978 179.999978 179.999979 179.999979 26 27 28 29 30 Eigenvalues -- -0.973041 -0.972931 -0.972820 -0.972709 -0.972597 R1 3.050000 3.070000 3.090000 3.110000 3.130000 R2 0.929829 0.929714 0.929599 0.929486 0.929374 R3 0.926304 0.926249 0.926196 0.926145 0.926095 R4 2.130732 2.150657 2.170592 2.190533 2.210477 A1 120.897787 121.229383 121.562487 121.897761 122.235673 A2 169.645384 169.753094 169.856053 169.955505 170.052591 A3 179.999978 179.999977 179.999975 179.999974 179.999972 31 32 33 34 35 Eigenvalues -- -0.972486 -0.972374 -0.972263 -0.972153 -0.972043 R1 3.150000 3.170000 3.190000 3.210000 3.230000 R2 0.929264 0.929157 0.929051 0.928946 0.928843 R3 0.926046 0.925999 0.925953 0.925909 0.925866 R4 2.230424 2.250372 2.270323 2.290277 2.310235 A1 122.576551 122.920478 123.267497 123.617680 123.971142 A2 170.147929 170.241635 170.333520 170.423279 170.510684 A3 179.999972 179.999971 179.999968 179.999965 179.999961 36 37 38 39 40 Eigenvalues -- -0.971934 -0.971826 -0.971719 -0.971614 -0.971509 R1 3.250000 3.270000 3.290000 3.310000 3.330000 R2 0.928741 0.928641 0.928542 0.928445 0.928350 R3 0.925823 0.925782 0.925743 0.925704 0.925666 R4 2.330196 2.350160 2.370126 2.390094 2.410064 A1 124.328043 124.688555 125.052836 125.421118 125.793826 A2 170.595728 170.678659 170.759779 170.839223 170.917021 A3 179.999956 179.999952 179.999949 179.999945 179.999940 41 42 43 44 45 Eigenvalues -- -0.971406 -0.971305 -0.971205 -0.971106 -0.971009 R1 3.350000 3.370000 3.390000 3.410000 3.430000 R2 0.928256 0.928163 0.928072 0.927981 0.927892 R3 0.925630 0.925594 0.925560 0.925526 0.925493 R4 2.430036 2.450011 2.469988 2.489968 2.509950 A1 126.171481 126.554505 126.943117 127.337298 127.736773 A2 170.993114 171.067354 171.139613 171.209910 171.278416 A3 179.999933 179.999924 179.999914 179.999905 179.999899 46 47 48 49 50 Eigenvalues -- -0.970914 -0.970821 -0.970729 -0.970640 -0.970552 R1 3.450000 3.470000 3.490000 3.510000 3.530000 R2 0.927805 0.927719 0.927633 0.927548 0.927465 R3 0.925461 0.925430 0.925400 0.925371 0.925343 R4 2.529934 2.549920 2.569911 2.589905 2.609903 A1 128.141045 128.549610 128.962225 129.378939 129.799971 A2 171.345186 171.409928 171.472253 171.531916 171.588925 A3 179.999895 179.999895 179.999894 179.999893 179.999889 51 52 53 54 55 Eigenvalues -- -0.970466 -0.970383 -0.970301 -0.970221 -0.970143 R1 3.550000 3.570000 3.590000 3.610000 3.630000 R2 0.927382 0.927301 0.927222 0.927145 0.927070 R3 0.925316 0.925289 0.925263 0.925238 0.925214 R4 2.629904 2.649907 2.669909 2.689908 2.709905 A1 130.225548 130.655795 131.090690 131.530100 131.974055 A2 171.643582 171.696557 171.748853 171.801312 171.854149 A3 179.999883 179.999878 179.999875 179.999875 179.999878 56 57 58 59 60 Eigenvalues -- -0.970067 -0.969993 -0.969921 -0.969850 -0.969782 R1 3.650000 3.670000 3.690000 3.710000 3.730000 R2 0.926997 0.926926 0.926856 0.926787 0.926721 R3 0.925190 0.925167 0.925144 0.925123 0.925101 R4 2.729900 2.749894 2.769885 2.789875 2.809860 A1 132.423138 132.878206 133.340431 133.810940 134.290532 A2 171.907244 171.960467 172.013900 172.067901 172.123155 A3 179.999878 179.999873 179.999860 179.999840 179.999814 61 62 63 64 65 Eigenvalues -- -0.969715 -0.969650 -0.969587 -0.969526 -0.969466 R1 3.750000 3.770000 3.790000 3.810000 3.830000 R2 0.926656 0.926595 0.926535 0.926477 0.926420 R3 0.925081 0.925061 0.925041 0.925023 0.925004 R4 2.829840 2.849812 2.869778 2.889739 2.909696 A1 134.779432 135.277200 135.783184 136.297146 136.819417 A2 172.180646 172.241119 172.304492 172.370234 172.437791 A3 179.999788 179.999767 179.999753 179.999744 179.999735 66 67 68 69 70 Eigenvalues -- -0.969408 -0.969351 -0.969297 -0.969243 -0.969191 R1 3.850000 3.870000 3.890000 3.910000 3.930000 R2 0.926364 0.926310 0.926258 0.926208 0.926159 R3 0.924987 0.924969 0.924952 0.924936 0.924920 R4 2.929650 2.949601 2.969549 2.989491 3.009427 A1 137.350713 137.891789 138.443099 139.004457 139.574826 A2 172.506819 172.577248 172.649302 172.723640 172.801132 A3 179.999724 179.999708 179.999686 179.999664 179.999648 71 72 73 74 75 Eigenvalues -- -0.969141 -0.969092 -0.969044 -0.968998 -0.968953 R1 3.950000 3.970000 3.990000 4.010000 4.030000 R2 0.926114 0.926069 0.926026 0.925985 0.925944 R3 0.924905 0.924890 0.924876 0.924861 0.924848 R4 3.029356 3.049280 3.069199 3.089114 3.109024 A1 140.152846 140.737912 141.330695 141.933102 142.547939 A2 172.882065 172.966204 173.053285 173.143254 173.236348 A3 179.999642 179.999646 179.999653 179.999655 179.999642 76 77 78 79 80 Eigenvalues -- -0.968909 -0.968866 -0.968824 -0.968784 -0.968744 R1 4.050000 4.070000 4.090000 4.110000 4.130000 R2 0.925904 0.925866 0.925830 0.925795 0.925763 R3 0.924834 0.924821 0.924808 0.924796 0.924784 R4 3.128930 3.148830 3.168722 3.188606 3.208483 A1 143.178489 143.827973 144.498669 145.191121 145.904516 A2 173.333041 173.434010 173.540154 173.652139 173.769528 A3 179.999606 179.999541 179.999449 179.999337 179.999213 81 82 83 84 85 Eigenvalues -- -0.968706 -0.968668 -0.968632 -0.968596 -0.968561 R1 4.150000 4.170000 4.190000 4.210000 4.230000 R2 0.925731 0.925700 0.925670 0.925640 0.925610 R3 0.924773 0.924762 0.924751 0.924741 0.924730 R4 3.228356 3.248227 3.268098 3.287969 3.307839 A1 146.637637 147.389318 148.158698 148.945500 149.750318 A2 173.891167 174.015863 174.142773 174.271592 174.402539 A3 179.999084 179.998954 179.998825 179.998700 179.998577 86 87 88 89 90 Eigenvalues -- -0.968527 -0.968494 -0.968462 -0.968431 -0.968400 R1 4.250000 4.270000 4.290000 4.310000 4.330000 R2 0.925582 0.925554 0.925527 0.925503 0.925479 R3 0.924720 0.924710 0.924701 0.924692 0.924683 R4 3.327710 3.347578 3.367443 3.387306 3.407167 A1 150.574682 151.420468 152.288616 153.178756 154.090230 A2 174.536257 174.673655 174.815669 174.962546 175.113666 A3 179.998452 179.998320 179.998183 179.998041 179.997898 91 92 93 94 95 Eigenvalues -- -0.968370 -0.968340 -0.968312 -0.968284 -0.968256 R1 4.350000 4.370000 4.390000 4.410000 4.430000 R2 0.925455 0.925432 0.925409 0.925387 0.925365 R3 0.924674 0.924666 0.924657 0.924649 0.924641 R4 3.427029 3.446893 3.466759 3.486628 3.506500 A1 155.022433 155.974736 156.946474 157.937328 158.948202 A2 175.268146 175.425254 175.584551 175.746013 175.910252 A3 179.997751 179.997600 179.997446 179.997289 179.997126 96 97 98 99 100 Eigenvalues -- -0.968230 -0.968204 -0.968178 -0.968154 -0.968129 R1 4.449999 4.470000 4.490000 4.510000 4.529999 R2 0.925353 0.925303 0.925299 0.925286 0.925274 R3 0.924632 0.924624 0.924612 0.924602 0.924596 R4 3.525806 3.545748 3.565198 3.584852 3.604744 A1 160.515263 161.768019 168.026887 173.171252 177.611551 A2 176.777364 176.933113 177.894041 178.888409 179.587264 A3 179.997416 179.996525 179.983862 179.969104 179.951377 101 Eigenvalues -- -0.968105 R1 4.549999 R2 0.925249 R3 0.924590 R4 3.624762 A1 178.337243 A2 179.676023 A3 179.884277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.445198 0.000022 -1.074661 2 9 0 0.585362 -0.000006 3.357093 3 1 0 0.821849 -0.000017 4.250927 4 1 0 -0.239694 0.000001 -0.172523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 4.549999 0.000000 3 H 5.474239 0.924590 0.000000 4 H 0.925249 3.624762 4.549042 0.000000 Symmetry turned off by external request. Stoichiometry F2H2 Framework group C1[X(F2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 678864.2702893 2.4213106 2.4213019 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -24.69323 -24.67177 -1.22221 -1.20045 -0.57379 Alpha occ. eigenvalues -- -0.55106 -0.43633 -0.43633 -0.41481 -0.41481 Alpha virt. eigenvalues -- -0.01147 0.01830 0.16781 0.17813 0.17813 Alpha virt. eigenvalues -- 0.20652 0.20655 0.21296 0.30251 0.34234 Alpha virt. eigenvalues -- 0.36739 0.52736 1.19958 1.19959 1.22285 Alpha virt. eigenvalues -- 1.22285 1.25227 1.31985 1.32330 1.32332 Alpha virt. eigenvalues -- 1.34736 1.34737 1.65283 1.72118 1.78182 Alpha virt. eigenvalues -- 1.87986 1.97718 1.97718 1.99860 1.99860 Alpha virt. eigenvalues -- 2.32115 2.37317 2.42212 2.42212 2.44372 Alpha virt. eigenvalues -- 2.44372 3.50925 3.51447 6.21630 6.21633 Alpha virt. eigenvalues -- 6.24120 6.24120 6.69383 6.73001 9.01238 Alpha virt. eigenvalues -- 9.01238 9.03394 9.03394 9.14555 9.14555 Alpha virt. eigenvalues -- 9.16726 9.16726 9.52927 9.56089 66.69743 Alpha virt. eigenvalues -- 66.73212 Condensed to atoms (all electrons): 1 2 3 4 1 F 9.051911 -0.000539 0.000042 0.269412 2 F -0.000539 9.068937 0.258845 0.001503 3 H 0.000042 0.258845 0.411265 -0.000150 4 H 0.269412 0.001503 -0.000150 0.409661 Mulliken charges: 1 1 F -0.320827 2 F -0.328746 3 H 0.329998 4 H 0.319574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.001252 2 F 0.001252 Electronic spatial extent (au): = 499.8541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9436 Y= -0.0001 Z= 3.8373 Tot= 3.9516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2944 YY= -11.7874 ZZ= 1.7171 XY= -0.0000 XZ= 2.6679 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1729 YY= -4.6658 ZZ= 8.8387 XY= -0.0000 XZ= 2.6679 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9837 YYY= -0.0003 ZZZ= 48.7916 XYY= -0.9805 XXY= -0.0001 XXZ= -9.7517 XZZ= 18.7998 YZZ= -0.0007 YYZ= -14.0772 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.0898 YYYY= -8.4411 ZZZZ= 17.9649 XXXY= 0.0002 XXXZ= -40.1319 YYYX= 0.0002 YYYZ= 0.0008 ZZZX= 54.2455 ZZZY= -0.0020 XXYY= -6.0538 XXZZ= -60.9193 YYZZ= -77.7695 XXYZ= 0.0002 YYXZ= -14.7224 ZZXY= -0.0005 N-N= 2.201915534436D+01 E-N=-5.246325310119D+02 KE= 2.004352933322D+02 B after Tr= 0.311912 0.000009 0.208499 Rot= 0.995980 -0.000004 0.089572 -0.000049 Ang= -10.28 deg. Final structure in terms of initial Z-matrix: F F,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=4.54999946 B2=0.92458961 B3=0.92524885 A1=178.27136237 A2=0.25809707 D1=179.77259052 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\14-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\H2F2 HF dim er Cs\\0,1\F,-0.4451977995,0.0000222426,-1.074660827\F,0.5853616328,-0 .0000057028,3.3570930371\H,0.8218489265,-0.000017467,4.2509273088\H,-0 .2396937596,0.0000009272,-0.1725225195\\Version=ES64L-G16RevC.01\HF=-2 00.9732337,-200.9734594,-200.9736493,-200.9738063,-200.9739332,-200.97 40328,-200.9741074,-200.9741594,-200.9741909,-200.9742039,-200.9742003 ,-200.9741816,-200.9741495,-200.9741054,-200.9740508,-200.9739867,-200 .9739145,-200.9738351,-200.9737495,-200.9736586,-200.9735632,-200.9734 64,-200.9733615,-200.9732565,-200.9731495,-200.9730408,-200.9729309,-2 00.9728201,-200.9727089,-200.9725974,-200.9724858,-200.9723745,-200.97 22634,-200.972153,-200.9720432,-200.9719342,-200.9718262,-200.9717193, -200.9716136,-200.9715092,-200.9714062,-200.9713047,-200.9712046,-200. 9711062,-200.9710094,-200.9709143,-200.970821,-200.9707295,-200.970639 8,-200.9705521,-200.9704664,-200.9703826,-200.9703007,-200.9702208,-20 0.9701429,-200.9700669,-200.9699928,-200.9699206,-200.9698502,-200.969 7818,-200.9697152,-200.9696503,-200.9695872,-200.9695258,-200.969466,- 200.9694079,-200.9693515,-200.9692966,-200.9692433,-200.9691914,-200.9 69141,-200.9690919,-200.9690442,-200.9689978,-200.9689526,-200.9689087 ,-200.9688659,-200.9688243,-200.9687838,-200.9687443,-200.9687058,-200 .9686682,-200.9686316,-200.9685959,-200.9685611,-200.9685272,-200.9684 942,-200.968462,-200.9684305,-200.9683998,-200.9683698,-200.9683404,-2 00.9683117,-200.9682837,-200.9682563,-200.9682297,-200.9682036,-200.96 81785,-200.9681536,-200.9681291,-200.9681051\RMSD=3.441e-09,4.890e-09, 1.103e-09,1.510e-09,2.911e-09,1.466e-09,1.727e-09,2.541e-09,1.338e-09, 2.456e-09,1.186e-09,2.413e-09,2.382e-09,2.372e-09,2.362e-09,2.351e-09, 2.339e-09,2.326e-09,2.314e-09,2.301e-09,2.287e-09,2.272e-09,2.257e-09, 2.241e-09,2.224e-09,2.207e-09,2.190e-09,2.174e-09,9.997e-09,9.940e-09, 9.886e-09,9.837e-09,9.791e-09,9.750e-09,9.715e-09,9.684e-09,9.659e-09, 9.638e-09,9.621e-09,9.612e-09,9.610e-09,9.616e-09,9.630e-09,9.649e-09, 9.671e-09,9.692e-09,9.714e-09,9.737e-09,9.764e-09,9.796e-09,9.834e-09, 9.876e-09,9.919e-09,9.963e-09,1.857e-09,1.849e-09,1.842e-09,1.837e-09, 1.833e-09,1.829e-09,1.826e-09,1.822e-09,1.818e-09,1.814e-09,1.811e-09, 1.808e-09,1.805e-09,1.803e-09,1.800e-09,1.797e-09,1.793e-09,1.789e-09, 1.786e-09,1.783e-09,1.781e-09,1.781e-09,1.780e-09,1.781e-09,1.781e-09, 1.780e-09,1.780e-09,1.779e-09,1.778e-09,1.776e-09,1.776e-09,1.775e-09, 1.774e-09,1.774e-09,1.774e-09,1.775e-09,1.775e-09,1.777e-09,1.778e-09, 1.781e-09,1.783e-09,9.580e-10,2.759e-09,2.782e-09,9.883e-09,3.771e-09, 1.719e-09\PG=C01 [X(F2H2)]\\@ The archive entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 1 hours 3 minutes 26.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 14 09:47:40 2026.