Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385844/Gau-934849.inp" -scrdir="/scratch/webmo-1704971/385844/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 934851. 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 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- H2F2 HF dimer Cs empirical dispersion ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 F 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Variables: B1 0.93134 B2 1.82094 B3 0.92746 A1 166.8972 A2 115.9416 D1 0. Add virtual bond connecting atoms F3 and H1 Dist= 3.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9313 estimate D2E/DX2 ! ! R2 R(1,3) 1.8209 estimate D2E/DX2 ! ! R3 R(3,4) 0.9275 estimate D2E/DX2 ! ! A1 A(1,3,4) 115.9416 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 166.8972 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 0.931340 3 9 0 0.412806 0.000000 -1.773535 4 1 0 1.317078 0.000000 -1.979624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931340 0.000000 3 F 1.820943 2.736194 0.000000 4 H 2.377731 3.195060 0.927459 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.176626 0.510459 0.000000 2 9 0 0.036116 1.431139 0.000000 3 9 0 0.036116 -1.305055 0.000000 4 1 0 -0.826713 -1.645212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 696.8052681 6.8062448 6.7404060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2427411242 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.2417962161 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -200.975149305 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72641 -24.65440 -1.25552 -1.18302 -0.60999 Alpha occ. eigenvalues -- -0.53904 -0.46842 -0.46683 -0.40043 -0.40012 Alpha virt. eigenvalues -- -0.02608 0.08346 0.15218 0.15436 0.20427 Alpha virt. eigenvalues -- 0.21052 0.24078 0.28721 0.32368 0.34422 Alpha virt. eigenvalues -- 0.38415 0.51200 1.18021 1.18249 1.21579 Alpha virt. eigenvalues -- 1.22758 1.24173 1.26997 1.28621 1.33987 Alpha virt. eigenvalues -- 1.39199 1.44961 1.60244 1.75453 1.77161 Alpha virt. eigenvalues -- 1.91400 1.94576 2.01133 2.01148 2.21504 Alpha virt. eigenvalues -- 2.30309 2.32062 2.38988 2.47213 2.50020 Alpha virt. eigenvalues -- 2.57328 3.44419 3.54448 6.19094 6.24759 Alpha virt. eigenvalues -- 6.26144 6.27259 6.65760 6.79132 8.98014 Alpha virt. eigenvalues -- 9.01981 9.04928 9.04933 9.11186 9.15405 Alpha virt. eigenvalues -- 9.18600 9.19066 9.50638 9.59846 66.67869 Alpha virt. eigenvalues -- 66.76493 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.416115 0.284811 0.003990 -0.006208 2 F 0.284811 9.040749 0.001315 0.001635 3 F 0.003990 0.001315 9.053252 0.266830 4 H -0.006208 0.001635 0.266830 0.385140 Mulliken charges: 1 1 H 0.301293 2 F -0.328510 3 F -0.325387 4 H 0.352604 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.027217 3 F 0.027217 Electronic spatial extent (au): = 158.9481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5621 Y= -3.0766 Z= 0.0000 Tot= 3.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5827 YY= -12.4829 ZZ= -11.7617 XY= 3.3126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6931 YY= -1.2071 ZZ= -0.4860 XY= 3.3126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9071 YYY= -11.1541 ZZZ= 0.0000 XYY= -6.1120 XXY= -3.7874 XXZ= 0.0000 XZZ= -0.1597 YZZ= -0.4942 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8413 YYYY= -128.4372 ZZZZ= -8.3760 XXXY= 0.9321 XXXZ= 0.0000 YYYX= 7.5462 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.0977 XXZZ= -2.9439 YYZZ= -24.3775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5129 N-N= 3.024179621606D+01 E-N=-5.409131043000D+02 KE= 2.004393423415D+02 Symmetry A' KE= 1.877533601580D+02 Symmetry A" KE= 1.268598218353D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026673 -0.000000000 -0.000027332 2 9 0.000034397 -0.000000000 -0.000124227 3 9 0.000003755 -0.000000000 0.000051087 4 1 -0.000064824 -0.000000000 0.000100472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124227 RMS 0.000054002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161470 RMS 0.000111008 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.62124 R2 0.00000 0.05882 R3 0.00000 0.00000 0.63105 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00230 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05882 0.16000 0.62124 Eigenvalues --- 0.63105 RFO step: Lambda=-2.20114326D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01216522 RMS(Int)= 0.00015757 Iteration 2 RMS(Cart)= 0.00014763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75998 -0.00012 0.00000 -0.00020 -0.00020 1.75978 R2 3.44108 -0.00016 0.00000 -0.00274 -0.00274 3.43834 R3 1.75264 -0.00009 0.00000 -0.00014 -0.00014 1.75251 A1 2.02356 -0.00015 0.00000 -0.00092 -0.00092 2.02265 A2 2.91291 -0.00006 0.00000 -0.02625 -0.02625 2.88666 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.018510 0.001800 NO RMS Displacement 0.012206 0.001200 NO Predicted change in Energy=-1.100571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009795 0.000000 -0.003203 2 9 0 0.009586 0.000000 0.927829 3 9 0 0.412300 0.000000 -1.773057 4 1 0 1.317792 0.000000 -1.973388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931234 0.000000 3 F 1.819491 2.730745 0.000000 4 H 2.375734 3.182525 0.927388 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.191951 0.509861 0.000000 2 9 0 0.035479 1.427856 0.000000 3 9 0 0.035479 -1.302889 -0.000000 4 1 0 -0.830569 -1.634565 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 686.8085689 6.8357489 6.7683838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2831270018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.2821800585 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.53D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000304 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975147894 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000271480 0.000000000 -0.000097469 2 9 -0.000116961 -0.000000000 0.000077771 3 9 -0.000180860 -0.000000000 -0.000144822 4 1 0.000026341 0.000000000 0.000164520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271480 RMS 0.000123954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291631 RMS 0.000151356 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.41D-06 DEPred=-1.10D-06 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.64D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.61969 R2 -0.00621 0.04852 R3 -0.00275 -0.00517 0.62852 A1 -0.01226 -0.01289 -0.00721 0.15313 A2 0.00397 -0.00050 0.00046 -0.00939 0.01061 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= -1 0 Eigenvalues --- 0.00230 0.00993 0.04686 0.15490 0.61942 Eigenvalues --- 0.62935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.25631418D-06. DidBck=T Rises=T En-DIIS coefs: 0.40303 0.59697 Iteration 1 RMS(Cart)= 0.00800135 RMS(Int)= 0.00007870 Iteration 2 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.76D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75978 0.00008 0.00012 -0.00015 -0.00003 1.75975 R2 3.43834 -0.00006 0.00164 -0.00281 -0.00118 3.43716 R3 1.75251 -0.00001 0.00008 -0.00013 -0.00005 1.75246 A1 2.02265 -0.00029 0.00055 -0.00140 -0.00085 2.02180 A2 2.88666 0.00021 0.01567 0.00323 0.01889 2.90556 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.013959 0.001800 NO RMS Displacement 0.007988 0.001200 NO Predicted change in Energy=-2.128361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002409 -0.000000 -0.001912 2 9 0 0.003291 0.000000 0.929290 3 9 0 0.412106 -0.000000 -1.772918 4 1 0 1.316895 0.000000 -1.976278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931219 0.000000 3 F 1.818869 2.732957 0.000000 4 H 2.374591 3.188711 0.927362 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.180894 0.509421 0.000000 2 9 0 0.035963 1.429293 0.000000 3 9 0 0.035963 -1.303664 0.000000 4 1 0 -0.828227 -1.640080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 693.2864550 6.8234236 6.7569210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.2687416300 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.2677955077 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000182 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975150273 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000081534 0.000000000 -0.000153786 2 9 -0.000007189 -0.000000000 0.000073401 3 9 -0.000129386 -0.000000000 -0.000007696 4 1 0.000055042 0.000000000 0.000088081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153786 RMS 0.000072644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171850 RMS 0.000086938 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-06 DEPred=-2.13D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 2.5227D-01 5.6851D-02 Trust test= 1.12D+00 RLast= 1.90D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63848 R2 -0.00249 0.03504 R3 0.01104 -0.00504 0.63818 A1 -0.00889 -0.03649 -0.00914 0.11241 A2 0.00054 0.00265 -0.00140 -0.00360 0.01033 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 1 -1 0 Eigenvalues --- 0.00230 0.01005 0.02051 0.12688 0.62730 Eigenvalues --- 0.64970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.27936370D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.60226 -1.39774 Iteration 1 RMS(Cart)= 0.00538425 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75975 0.00007 -0.00034 0.00050 0.00016 1.75991 R2 3.43716 -0.00010 -0.00619 -0.00283 -0.00901 3.42815 R3 1.75246 0.00003 -0.00029 0.00030 0.00001 1.75247 A1 2.02180 -0.00017 -0.00298 -0.00206 -0.00503 2.01676 A2 2.90556 0.00001 0.00111 -0.00003 0.00107 2.90663 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.008818 0.001800 NO RMS Displacement 0.005386 0.001200 NO Predicted change in Energy=-5.378914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001038 -0.000000 -0.004882 2 9 0 0.004769 -0.000000 0.926407 3 9 0 0.410291 -0.000000 -1.771733 4 1 0 1.315862 0.000000 -1.971611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931306 0.000000 3 F 1.814098 2.728443 0.000000 4 H 2.366907 3.180797 0.927368 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.180240 0.506757 0.000000 2 9 0 0.036082 1.426838 0.000000 3 9 0 0.036082 -1.301605 0.000000 4 1 0 -0.829723 -1.633856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 690.8799868 6.8472928 6.7800955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3055049231 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3045570139 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975151443 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029380 0.000000000 -0.000095212 2 9 0.000002427 0.000000000 0.000103816 3 9 -0.000110849 -0.000000000 -0.000058569 4 1 0.000079042 0.000000000 0.000049965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110849 RMS 0.000061356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115457 RMS 0.000068962 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-06 DEPred=-5.38D-07 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 2.5227D-01 3.1147D-02 Trust test= 2.18D+00 RLast= 1.04D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.65624 R2 0.01487 0.03694 R3 0.02425 0.00663 0.64788 A1 0.00120 -0.04612 -0.00349 0.09291 A2 0.00137 0.00175 -0.00090 -0.00420 0.01028 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 1 -1 0 Eigenvalues --- 0.00230 0.00976 0.01100 0.11892 0.62751 Eigenvalues --- 0.67706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.30510616D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.54028 -0.62247 0.08219 0.00000 Iteration 1 RMS(Cart)= 0.00332627 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75991 0.00010 0.00009 0.00017 0.00026 1.76018 R2 3.42815 0.00000 -0.00477 0.00045 -0.00433 3.42382 R3 1.75247 0.00007 0.00001 0.00011 0.00012 1.75259 A1 2.01676 -0.00012 -0.00265 -0.00080 -0.00345 2.01332 A2 2.90663 -0.00000 -0.00097 -0.00002 -0.00099 2.90564 A3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005779 0.001800 NO RMS Displacement 0.003328 0.001200 NO Predicted change in Energy=-2.152429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000913 -0.000000 -0.006633 2 9 0 0.006192 -0.000000 0.924785 3 9 0 0.409184 -0.000000 -1.771419 4 1 0 1.315421 0.000000 -1.968553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931445 0.000000 3 F 1.811809 2.726155 0.000000 4 H 2.362597 3.175766 0.927430 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.180834 0.505396 -0.000000 2 9 0 0.036121 1.425531 -0.000000 3 9 0 0.036121 -1.300624 0.000000 4 1 0 -0.831018 -1.629556 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 688.5591083 6.8598099 6.7921428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3236813165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3227323856 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000086 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975151704 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011381 -0.000000000 0.000033574 2 9 0.000001344 -0.000000000 0.000019304 3 9 -0.000040521 0.000000000 -0.000096373 4 1 0.000027796 -0.000000000 0.000043495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096373 RMS 0.000035620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084943 RMS 0.000041387 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.61D-07 DEPred=-2.15D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.63D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.64993 R2 0.00764 0.04847 R3 0.01949 0.00340 0.64455 A1 0.01559 -0.04679 0.00555 0.07022 A2 0.00129 0.00149 -0.00098 -0.00445 0.01027 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00230 0.00878 0.01215 0.10748 0.62764 Eigenvalues --- 0.66740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.18059168D-07. 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: 1.29950 -0.29950 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128113 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.24D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76018 0.00002 0.00008 -0.00000 0.00008 1.76025 R2 3.42382 0.00005 -0.00130 0.00066 -0.00063 3.42319 R3 1.75259 0.00002 0.00004 0.00001 0.00004 1.75263 A1 2.01332 -0.00008 -0.00103 -0.00067 -0.00171 2.01161 A2 2.90564 -0.00000 -0.00030 -0.00055 -0.00084 2.90479 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002330 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-5.902972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001100 0.000000 -0.007152 2 9 0 0.006874 -0.000000 0.924301 3 9 0 0.408766 0.000000 -1.771648 4 1 0 1.315343 -0.000000 -1.967320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931487 0.000000 3 F 1.811473 2.725739 0.000000 4 H 2.361203 3.173887 0.927453 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.181353 0.505138 0.000000 2 9 0 0.036130 1.425235 0.000000 3 9 0 0.036130 -1.300505 -0.000000 4 1 0 -0.831688 -1.627707 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 687.3148049 6.8624340 6.7945940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3272337811 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3262845422 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.47D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975151805 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005907 -0.000000000 0.000070708 2 9 0.000001021 0.000000000 -0.000012024 3 9 -0.000015039 0.000000000 -0.000097685 4 1 0.000008111 -0.000000000 0.000039002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097685 RMS 0.000037121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069923 RMS 0.000036802 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-07 DEPred=-5.90D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.01D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.68480 R2 -0.01839 0.03615 R3 0.03765 -0.01415 0.65351 A1 0.01995 -0.01147 0.01277 0.01708 A2 0.00191 0.00189 -0.00055 -0.00562 0.01026 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 0 0 1 1 -1 0 Eigenvalues --- 0.00230 0.00616 0.01503 0.04066 0.62839 Eigenvalues --- 0.71155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.79577742D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00361990 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76025 -0.00001 0.00016 -0.00001 0.00014 1.76040 R2 3.42319 0.00006 -0.00127 0.00141 0.00014 3.42333 R3 1.75263 -0.00000 0.00008 0.00001 0.00009 1.75273 A1 2.01161 -0.00007 -0.00341 -0.00185 -0.00526 2.00635 A2 2.90479 -0.00000 -0.00169 -0.00142 -0.00311 2.90168 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006472 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-1.897907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002021 0.000000 -0.008269 2 9 0 0.008955 -0.000000 0.923228 3 9 0 0.407664 0.000000 -1.772883 4 1 0 1.315285 -0.000000 -1.963895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931562 0.000000 3 F 1.811547 2.725433 0.000000 4 H 2.357916 3.168908 0.927503 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.183268 0.504927 -0.000000 2 9 0 0.036139 1.424797 -0.000000 3 9 0 0.036139 -1.300636 0.000000 4 1 0 -0.833774 -1.622371 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 683.3892390 6.8656538 6.7973643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3308695571 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3299196361 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.48D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000122 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975152055 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006176 -0.000000000 0.000132691 2 9 0.000000209 0.000000000 -0.000078212 3 9 0.000043121 -0.000000000 -0.000075962 4 1 -0.000037153 0.000000000 0.000021483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132691 RMS 0.000052626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078232 RMS 0.000043389 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.50D-07 DEPred=-1.90D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.12D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.72130 R2 -0.01290 0.02047 R3 0.06057 -0.01272 0.66766 A1 0.00594 -0.00142 0.00552 0.01255 A2 0.00308 0.00197 0.00018 -0.00594 0.01029 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 0 0 0 1 1 -1 0 Eigenvalues --- 0.00230 0.00526 0.01615 0.02134 0.62826 Eigenvalues --- 0.76125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.12567768D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.55662 -0.55662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00173309 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76040 -0.00008 0.00008 -0.00011 -0.00003 1.76037 R2 3.42333 0.00005 0.00008 0.00260 0.00268 3.42601 R3 1.75273 -0.00004 0.00005 -0.00004 0.00001 1.75274 A1 2.00635 -0.00002 -0.00293 0.00033 -0.00260 2.00375 A2 2.90168 -0.00000 -0.00173 -0.00045 -0.00218 2.89950 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-1.062844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002915 0.000000 -0.008221 2 9 0 0.009956 -0.000000 0.923236 3 9 0 0.407347 0.000000 -1.774155 4 1 0 1.315496 -0.000000 -1.962678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931546 0.000000 3 F 1.812964 2.726506 0.000000 4 H 2.357564 3.167481 0.927511 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.184618 0.505544 -0.000000 2 9 0 0.036124 1.425179 -0.000000 3 9 0 0.036124 -1.301328 0.000000 4 1 0 -0.834850 -1.620201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 681.2916206 6.8611260 6.7927181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3233834051 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3224334833 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000057 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975152200 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006095 -0.000000000 0.000110208 2 9 0.000000216 0.000000000 -0.000085561 3 9 0.000053469 -0.000000000 -0.000035133 4 1 -0.000047591 0.000000000 0.000010485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110208 RMS 0.000046522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085580 RMS 0.000041511 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.45D-07 DEPred=-1.06D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.32D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71456 R2 0.00683 0.01295 R3 0.06032 -0.00186 0.66973 A1 -0.00092 -0.00071 0.00144 0.01270 A2 -0.00368 0.00330 -0.00393 -0.00571 0.01067 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 0 0 0 0 1 1 -1 Eigenvalues --- 0.00230 0.00524 0.01222 0.01875 0.62785 Eigenvalues --- 0.75657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.76105507D-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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.96269 -1.34211 0.37941 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088676 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76037 -0.00009 -0.00008 -0.00009 -0.00017 1.76019 R2 3.42601 0.00003 0.00252 -0.00007 0.00245 3.42846 R3 1.75274 -0.00005 -0.00002 -0.00005 -0.00008 1.75266 A1 2.00375 -0.00000 -0.00050 0.00012 -0.00039 2.00336 A2 2.89950 -0.00000 -0.00092 -0.00022 -0.00114 2.89836 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-3.803828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9315 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.813 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9275 -DE/DX = 0.0 ! ! A1 A(1,3,4) 114.8064 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 166.1294 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002915 0.000000 -0.008221 2 9 0 0.009956 -0.000000 0.923236 3 9 0 0.407347 0.000000 -1.774155 4 1 0 1.315496 -0.000000 -1.962678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931546 0.000000 3 F 1.812964 2.726506 0.000000 4 H 2.357564 3.167481 0.927511 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.184618 0.505544 -0.000000 2 9 0 0.036124 1.425179 0.000000 3 9 0 0.036124 -1.301328 -0.000000 4 1 0 -0.834850 -1.620201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 681.2916206 6.8611260 6.7927181 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72672 -24.65435 -1.25589 -1.18298 -0.61011 Alpha occ. eigenvalues -- -0.53952 -0.46872 -0.46690 -0.40046 -0.40014 Alpha virt. eigenvalues -- -0.02607 0.08383 0.15219 0.15429 0.20470 Alpha virt. eigenvalues -- 0.21101 0.24091 0.28555 0.32317 0.34461 Alpha virt. eigenvalues -- 0.38599 0.50856 1.17986 1.18073 1.21619 Alpha virt. eigenvalues -- 1.22681 1.24174 1.27052 1.28649 1.33904 Alpha virt. eigenvalues -- 1.39192 1.45235 1.60001 1.75330 1.77155 Alpha virt. eigenvalues -- 1.91376 1.94556 2.01127 2.01145 2.22026 Alpha virt. eigenvalues -- 2.30545 2.31615 2.38969 2.47278 2.50030 Alpha virt. eigenvalues -- 2.58311 3.44241 3.54554 6.19074 6.24826 Alpha virt. eigenvalues -- 6.26154 6.27458 6.65800 6.78877 8.97990 Alpha virt. eigenvalues -- 9.02248 9.04927 9.04934 9.11160 9.15325 Alpha virt. eigenvalues -- 9.18614 9.19153 9.50688 9.59891 66.67871 Alpha virt. eigenvalues -- 66.76501 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.417011 0.283022 0.003773 -0.006445 2 F 0.283022 9.043792 0.001626 0.001796 3 F 0.003773 0.001626 9.052238 0.267301 4 H -0.006445 0.001796 0.267301 0.384815 Mulliken charges: 1 1 H 0.302639 2 F -0.330236 3 F -0.324937 4 H 0.352533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.027596 3 F 0.027596 Electronic spatial extent (au): = 157.9056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5636 Y= -3.0339 Z= 0.0000 Tot= 3.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5327 YY= -12.6245 ZZ= -11.7612 XY= 3.2880 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7734 YY= -1.3183 ZZ= -0.4551 XY= 3.2880 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9507 YYY= -10.6594 ZZZ= 0.0000 XYY= -5.9807 XXY= -3.8008 XXZ= -0.0000 XZZ= -0.1601 YZZ= -0.4920 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8023 YYYY= -128.3150 ZZZZ= -8.3749 XXXY= 0.9629 XXXZ= 0.0000 YYYX= 7.1453 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9652 XXZZ= -2.9470 YYZZ= -24.1993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5133 N-N= 3.032243348332D+01 E-N=-5.410717960337D+02 KE= 2.004400997532D+02 Symmetry A' KE= 1.877543067978D+02 Symmetry A" KE= 1.268579295541D+01 B after Tr= -0.007134 -0.000000 0.004619 Rot= 0.999998 0.000000 0.002055 -0.000000 Ang= 0.24 deg. Final structure in terms of initial Z-matrix: H F,1,B1 F,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 Variables: B1=0.93154581 B2=1.8129638 B3=0.92751057 A1=166.12938298 A2=114.8064422 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\16-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\H2F2 HF dimer Cs empirical dispersion\\0,1\H,-0.0029151612,0.,-0.0082212077 \F,0.0099556958,0.,0.9232356829\F,0.4073468524,0.,-1.7741551854\H,1.31 54960221,0.,-1.962678241\\Version=ES64L-G16RevC.01\State=1-A'\HF=-200. 9751522\RMSD=1.743e-09\RMSF=4.652e-05\Dipole=0.7825625,0.,-1.091232\Qu adrupole=1.9746344,-0.3383338,-1.6363006,0.,-2.0092242,0.\PG=CS [SG(F2 H2)]\\@ The archive entry for this job was punched. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 2 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 19:24:21 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" ------------------------------------- H2F2 HF dimer Cs empirical dispersion ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,-0.0029151612,0.,-0.0082212077 F,0,0.0099556958,0.,0.9232356829 F,0,0.4073468524,0.,-1.7741551854 H,0,1.3154960221,0.,-1.962678241 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9315 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.813 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9275 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 114.8064 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,4,-1) 166.1294 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002915 0.000000 -0.008221 2 9 0 0.009956 -0.000000 0.923236 3 9 0 0.407347 0.000000 -1.774155 4 1 0 1.315496 -0.000000 -1.962678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 F 0.931546 0.000000 3 F 1.812964 2.726506 0.000000 4 H 2.357564 3.167481 0.927511 0.000000 Stoichiometry F2H2 Framework group CS[SG(F2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.184618 0.505544 -0.000000 2 9 0 0.036124 1.425179 -0.000000 3 9 0 0.036124 -1.301328 0.000000 4 1 0 -0.834850 -1.620201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 681.2916206 6.8611260 6.7927181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3233834051 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 30.3224334833 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.49D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385844/Gau-934851.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.975152200 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 66 NOA= 10 NOB= 10 NVA= 56 NVB= 56 **** Warning!!: The largest alpha MO coefficient is 0.14818076D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=16693211. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 3.73D-15 6.67D-09 XBig12= 3.90D+00 1.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.73D-15 6.67D-09 XBig12= 3.71D-01 2.07D-01. 12 vectors produced by pass 2 Test12= 3.73D-15 6.67D-09 XBig12= 2.34D-03 1.20D-02. 12 vectors produced by pass 3 Test12= 3.73D-15 6.67D-09 XBig12= 8.41D-06 6.14D-04. 12 vectors produced by pass 4 Test12= 3.73D-15 6.67D-09 XBig12= 1.79D-08 3.21D-05. 7 vectors produced by pass 5 Test12= 3.73D-15 6.67D-09 XBig12= 1.20D-11 8.44D-07. 3 vectors produced by pass 6 Test12= 3.73D-15 6.67D-09 XBig12= 7.99D-15 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 70 with 12 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72672 -24.65435 -1.25589 -1.18298 -0.61011 Alpha occ. eigenvalues -- -0.53952 -0.46872 -0.46690 -0.40046 -0.40014 Alpha virt. eigenvalues -- -0.02607 0.08383 0.15219 0.15429 0.20470 Alpha virt. eigenvalues -- 0.21101 0.24091 0.28555 0.32317 0.34461 Alpha virt. eigenvalues -- 0.38599 0.50856 1.17986 1.18073 1.21619 Alpha virt. eigenvalues -- 1.22681 1.24174 1.27052 1.28649 1.33904 Alpha virt. eigenvalues -- 1.39192 1.45235 1.60001 1.75330 1.77155 Alpha virt. eigenvalues -- 1.91376 1.94556 2.01127 2.01145 2.22026 Alpha virt. eigenvalues -- 2.30545 2.31615 2.38969 2.47278 2.50030 Alpha virt. eigenvalues -- 2.58311 3.44241 3.54554 6.19074 6.24826 Alpha virt. eigenvalues -- 6.26154 6.27458 6.65800 6.78877 8.97990 Alpha virt. eigenvalues -- 9.02248 9.04927 9.04934 9.11160 9.15325 Alpha virt. eigenvalues -- 9.18614 9.19153 9.50688 9.59891 66.67871 Alpha virt. eigenvalues -- 66.76501 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.417011 0.283022 0.003773 -0.006445 2 F 0.283022 9.043792 0.001626 0.001796 3 F 0.003773 0.001626 9.052238 0.267301 4 H -0.006445 0.001796 0.267301 0.384815 Mulliken charges: 1 1 H 0.302639 2 F -0.330236 3 F -0.324937 4 H 0.352533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.027596 3 F 0.027596 APT charges: 1 1 H 0.505784 2 F -0.487983 3 F -0.447122 4 H 0.429321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 F 0.017801 3 F -0.017801 Electronic spatial extent (au): = 157.9056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5636 Y= -3.0339 Z= -0.0000 Tot= 3.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5327 YY= -12.6245 ZZ= -11.7612 XY= 3.2880 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7734 YY= -1.3183 ZZ= -0.4551 XY= 3.2880 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9507 YYY= -10.6594 ZZZ= 0.0000 XYY= -5.9807 XXY= -3.8008 XXZ= 0.0000 XZZ= -0.1601 YZZ= -0.4920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8023 YYYY= -128.3150 ZZZZ= -8.3749 XXXY= 0.9629 XXXZ= 0.0000 YYYX= 7.1453 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9652 XXZZ= -2.9470 YYZZ= -24.1993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5133 N-N= 3.032243348332D+01 E-N=-5.410717960230D+02 KE= 2.004400997395D+02 Symmetry A' KE= 1.877543067861D+02 Symmetry A" KE= 1.268579295344D+01 Exact polarizability: 8.224 0.627 10.851 -0.000 0.000 6.533 Approx polarizability: 9.731 0.700 11.801 0.000 -0.000 7.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0025 -0.0024 -0.0022 2.2211 4.0409 28.4204 Low frequencies --- 165.2836 227.8522 466.4531 Diagonal vibrational polarizability: 17.0457033 110.1607042 29.7902556 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 165.2836 227.8522 466.4529 Red. masses -- 2.8373 1.4573 1.0418 Frc consts -- 0.0457 0.0446 0.1336 IR Inten -- 24.2636 170.6690 240.8556 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.19 -0.00 0.51 0.17 0.00 -0.00 -0.00 0.98 2 9 0.03 0.24 0.00 -0.03 0.08 -0.00 0.00 -0.00 -0.03 3 9 -0.02 -0.21 0.00 0.02 -0.13 -0.00 0.00 0.00 -0.03 4 1 0.22 -0.85 -0.00 -0.31 0.77 0.00 0.00 -0.00 0.17 4 5 6 A' A' A' Frequencies -- 604.3869 3935.6674 4047.5698 Red. masses -- 1.0513 1.0585 1.0580 Frc consts -- 0.2263 9.6599 10.2125 IR Inten -- 186.4597 492.9896 148.7486 Atom AN X Y Z X Y Z X Y Z 1 1 0.87 0.14 0.00 -0.16 0.97 0.00 0.02 -0.14 0.00 2 9 -0.02 -0.01 -0.00 0.01 -0.05 -0.00 -0.00 0.01 -0.00 3 9 -0.03 0.03 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 -0.00 4 1 0.14 -0.44 0.00 0.13 0.05 0.00 0.93 0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 40.01246 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.649000 263.038633 265.687633 X 0.020853 0.999783 0.000000 Y 0.999783 -0.020853 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 32.69684 0.32928 0.32600 Rotational constants (GHZ): 681.29162 6.86113 6.79272 Zero-point vibrational energy 56506.9 (Joules/Mol) 13.50547 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 237.81 327.83 671.12 869.58 5662.55 (Kelvin) 5823.55 Zero-point correction= 0.021522 (Hartree/Particle) Thermal correction to Energy= 0.025898 Thermal correction to Enthalpy= 0.026842 Thermal correction to Gibbs Free Energy= -0.002813 Sum of electronic and zero-point Energies= -200.953630 Sum of electronic and thermal Energies= -200.949254 Sum of electronic and thermal Enthalpies= -200.948310 Sum of electronic and thermal Free Energies= -200.977966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.251 11.992 62.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.988 Rotational 0.889 2.981 19.854 Vibrational 14.474 6.031 5.574 Vibration 1 0.624 1.885 2.488 Vibration 2 0.651 1.799 1.896 Vibration 3 0.824 1.324 0.748 Vibration 4 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.196826D+02 1.294084 2.979737 Total V=0 0.156193D+12 11.193661 25.774358 Vib (Bot) 0.406214D-09 -9.391245 -21.624141 Vib (Bot) 1 0.122112D+01 0.086760 0.199772 Vib (Bot) 2 0.865221D+00 -0.062873 -0.144771 Vib (Bot) 3 0.362688D+00 -0.440466 -1.014211 Vib (Bot) 4 0.245944D+00 -0.609164 -1.402651 Vib (V=0) 0.322354D+01 0.508333 1.170479 Vib (V=0) 1 0.181952D+01 0.259958 0.598575 Vib (V=0) 2 0.149930D+01 0.175889 0.405000 Vib (V=0) 3 0.111769D+01 0.048322 0.111265 Vib (V=0) 4 0.105721D+01 0.024163 0.055638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.994825D+07 6.997747 16.112907 Rotational 0.487059D+04 3.687582 8.490971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006095 -0.000000000 0.000110205 2 9 0.000000217 0.000000000 -0.000085557 3 9 0.000053471 -0.000000000 -0.000035134 4 1 -0.000047592 0.000000000 0.000010486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110205 RMS 0.000046521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085576 RMS 0.000041510 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57483 R2 0.01311 0.01215 R3 -0.00258 0.00241 0.59286 A1 0.00219 -0.00111 0.00328 0.01254 A2 0.00190 0.00279 -0.00050 -0.00604 0.01036 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00323 ITU= 0 Eigenvalues --- 0.00323 0.00500 0.01107 0.01864 0.57480 Eigenvalues --- 0.59323 Angle between quadratic step and forces= 71.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090043 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.92D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76037 -0.00009 0.00000 -0.00020 -0.00020 1.76016 R2 3.42601 0.00003 0.00000 0.00253 0.00253 3.42854 R3 1.75274 -0.00005 0.00000 -0.00009 -0.00009 1.75265 A1 2.00375 -0.00000 0.00000 -0.00032 -0.00032 2.00343 A2 2.89950 -0.00000 0.00000 -0.00105 -0.00105 2.89845 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-4.434325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9315 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.813 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9275 -DE/DX = 0.0 ! ! A1 A(1,3,4) 114.8064 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 166.1294 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134283D+01 0.341313D+01 0.113850D+02 x 0.782563D+00 0.198908D+01 0.663484D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.109123D+01 -0.277363D+01 -0.925185D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.853591D+01 0.126489D+01 0.140738D+01 aniso 0.392137D+01 0.581088D+00 0.646547D+00 xx 0.846020D+01 0.125367D+01 0.139490D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.653349D+01 0.968163D+00 0.107723D+01 zx -0.979130D+00 -0.145092D+00 -0.161437D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.106140D+02 0.157284D+01 0.175002D+01 ---------------------------------------------------------------------- Dipole orientation: 1 -0.01353053 -0.00000000 0.00941458 9 1.03202782 0.00000000 -1.40681203 9 -1.32829206 -0.00000000 3.17310115 1 -0.14130011 -0.00000000 4.46273326 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134283D+01 0.341313D+01 0.113850D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134283D+01 0.341313D+01 0.113850D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.853591D+01 0.126489D+01 0.140738D+01 aniso 0.392137D+01 0.581088D+00 0.646547D+00 xx 0.826430D+01 0.122464D+01 0.136260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.653349D+01 0.968163D+00 0.107723D+01 zx -0.705959D+00 -0.104612D+00 -0.116397D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.108099D+02 0.160187D+01 0.178232D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\16-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2F2 HF dimer Cs empirical dispersion\\0,1\H,-0.0029151612, 0.,-0.0082212077\F,0.0099556958,0.,0.9232356829\F,0.4073468524,0.,-1.7 741551854\H,1.3154960221,0.,-1.962678241\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-200.9751522\RMSD=2.934e-10\RMSF=4.652e-05\ZeroPoint=0.0215 223\Thermal=0.0258981\ETot=-200.9492541\HTot=-200.9483099\GTot=-200.97 79656\Dipole=0.7825625,0.,-1.091232\DipoleDeriv=0.4242792,0.,-0.076098 7,0.,0.4126705,0.,-0.0826403,0.,0.6804026,-0.456512,0.,0.0199303,0.,-0 .4532079,0.,0.0389876,0.,-0.5542305,-0.3753967,0.,0.0761279,0.,-0.4035 738,0.,0.0435967,0.,-0.5623952,0.4076295,0.,-0.0199595,0.,0.4441112,0. ,0.000056,0.,0.4362231\Polar=8.4601965,0.,6.5334896,-0.9791304,0.,10.6 140427\Quadrupole=1.9746344,-0.3383339,-1.6363005,0.,-2.0092243,0.\PG= CS [SG(F2H2)]\NImag=0\\0.01107876,0.,0.00778681,0.01081743,0.,0.561376 42,-0.00580326,0.,-0.00880210,0.00346991,0.,-0.00502466,0.,0.,0.003244 54,-0.00983561,0.,-0.56196860,0.00681818,0.,0.57474655,-0.00443270,0., -0.00711504,0.00249537,0.,0.00579198,0.56872480,0.,-0.00408512,0.,0.,0 .00263041,0.,0.,0.00218206,-0.00610331,0.,-0.00094274,0.00396705,0.,-0 .01210415,-0.11442117,0.,0.04308461,-0.00084280,0.,0.00509971,-0.00016 202,0.,-0.00277455,-0.56678747,0.,0.11655743,0.56779229,0.,0.00132297, 0.,0.,-0.00085029,0.,0.,-0.00072736,0.,0.,0.00025467,0.00512149,0.,0.0 0153492,-0.00198314,0.,-0.00067379,0.11574424,0.,-0.03003772,-0.118882 59,0.,0.02917660\\0.00000610,0.,-0.00011020,-0.00000022,0.,0.00008556, -0.00005347,0.,0.00003513,0.00004759,0.,-0.00001049\\\@ The archive entry for this job was punched. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 19:24:24 2026.