Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385750/Gau-173388.inp" -scrdir="/scratch/webmo-1704971/385750/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 173389. 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). 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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 13-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=-5/1,2,3; 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=-5/1,2,3; 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 ---------------- 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 166.89718 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 0.931341 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 0.931341 0.000000 3 F 1.820943 2.736195 0.000000 4 H 2.377731 3.195061 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): 696.8049950 6.8062415 6.7404027 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 30.2427332313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 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) = -200.974204397 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 6.79131 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): = 158.9482 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= 3.024273323133D+01 E-N=-5.409130881505D+02 KE= 2.004393410949D+02 Symmetry A' KE= 1.877533589105D+02 Symmetry A" KE= 1.268598218439D+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 0.000010596 -0.000000000 0.000003152 2 9 0.000002990 -0.000000000 -0.000011835 3 9 0.000016583 -0.000000000 -0.000023639 4 1 -0.000030169 0.000000000 0.000032321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032321 RMS 0.000015968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043563 RMS 0.000024270 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=-2.79847516D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109003 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.45D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75998 -0.00001 0.00000 -0.00002 -0.00002 1.75996 R2 3.44108 -0.00001 0.00000 -0.00020 -0.00020 3.44089 R3 1.75264 -0.00004 0.00000 -0.00006 -0.00006 1.75259 A1 2.02356 -0.00004 0.00000 -0.00027 -0.00027 2.02329 A2 2.91291 -0.00001 0.00000 -0.00224 -0.00224 2.91067 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.399238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9313 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8209 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9275 -DE/DX = 0.0 ! ! A1 A(1,3,4) 115.9416 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 166.8972 -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 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 0.931341 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 0.931341 0.000000 3 F 1.820943 2.736195 0.000000 4 H 2.377731 3.195061 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): 696.8049950 6.8062415 6.7404027 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 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=0.9313409 B2=1.82094334 B3=0.92745927 A1=166.897183 A2=115.941595 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\13-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2F2 HF dimer Cs\\0,1\H,0.,0.00 00000026,0.\F,0.,-0.0000000002,0.931340901\F,0.4128063856,-0.000000000 1,-1.7735347522\H,1.317078422,-0.0000000171,-1.9796240226\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-200.9742044\RMSD=3.171e-09\RMSF=1.597e-05 \Dipole=0.7901743,0.,-1.1038693\Quadrupole=1.9443277,-0.3613121,-1.583 0156,0.,-2.0291654,0.\PG=CS [SG(F2H2)]\\@ The archive entry for this job was punched. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 07:54:02 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=1,140=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-1704971/385750/Gau-173389.chk" ---------------- H2F2 HF dimer Cs ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.0000000026,0. F,0,0.,-0.0000000002,0.931340901 F,0,0.4128063856,-0.0000000001,-1.7735347522 H,0,1.317078422,-0.0000000171,-1.9796240226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9313 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8209 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9275 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 115.9416 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,4,-1) 166.8972 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 0.000000 0.000000 0.000000 2 9 0 0.000000 -0.000000 0.931341 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 0.931341 0.000000 3 F 1.820943 2.736195 0.000000 4 H 2.377731 3.195061 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): 696.8049950 6.8062415 6.7404027 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 30.2427332313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 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-1704971/385750/Gau-173389.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) = -200.974204397 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -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 0.14981018D+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= 3.91D+00 1.04D+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= 3.75D-01 2.08D-01. 12 vectors produced by pass 2 Test12= 3.73D-15 6.67D-09 XBig12= 2.36D-03 1.18D-02. 12 vectors produced by pass 3 Test12= 3.73D-15 6.67D-09 XBig12= 8.37D-06 6.18D-04. 12 vectors produced by pass 4 Test12= 3.73D-15 6.67D-09 XBig12= 1.80D-08 3.13D-05. 7 vectors produced by pass 5 Test12= 3.73D-15 6.67D-09 XBig12= 1.24D-11 8.93D-07. 3 vectors produced by pass 6 Test12= 3.73D-15 6.67D-09 XBig12= 8.62D-15 2.24D-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 8.53 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 -- -24.72641 -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 6.79131 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 APT charges: 1 1 H 0.504407 2 F -0.486656 3 F -0.447091 4 H 0.429341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 F 0.017751 3 F -0.017751 Electronic spatial extent (au): = 158.9482 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= 3.024273323133D+01 E-N=-5.409130861148D+02 KE= 2.004393399914D+02 Symmetry A' KE= 1.877533581118D+02 Symmetry A" KE= 1.268598187958D+01 Exact polarizability: 8.185 0.663 10.877 -0.000 0.000 6.527 Approx polarizability: 9.668 0.765 11.841 -0.000 -0.000 7.040 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 --- -1.7098 -0.0021 -0.0018 -0.0018 3.6479 19.9167 Low frequencies --- 161.1899 224.5817 460.3100 Diagonal vibrational polarizability: 17.1734254 108.9705980 30.3434544 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 -- 161.1898 224.5816 460.3100 Red. masses -- 2.9540 1.4280 1.0415 Frc consts -- 0.0452 0.0424 0.1300 IR Inten -- 21.1261 165.8757 238.9091 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.20 -0.00 0.51 0.16 -0.00 -0.00 -0.00 0.99 2 9 0.03 0.25 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 0.23 -0.84 -0.00 -0.33 0.76 -0.00 -0.00 0.00 0.16 4 5 6 A' A' A' Frequencies -- 594.1453 3939.9275 4048.1577 Red. masses -- 1.0521 1.0585 1.0580 Frc consts -- 0.2188 9.6809 10.2156 IR Inten -- 192.4148 489.0085 146.8748 Atom AN X Y Z X Y Z X Y Z 1 1 0.88 0.13 0.00 -0.15 0.98 0.00 0.02 -0.15 -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 0.15 -0.44 0.00 0.13 0.06 0.00 0.92 0.36 -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 -- 2.590023 265.159737 267.749760 X 0.020755 0.999785 0.000000 Y 0.999785 -0.020755 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 33.44137 0.32665 0.32349 Rotational constants (GHZ): 696.80500 6.80624 6.74040 Zero-point vibrational energy 56393.8 (Joules/Mol) 13.47845 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.92 323.12 662.28 854.84 5668.68 (Kelvin) 5824.40 Zero-point correction= 0.021479 (Hartree/Particle) Thermal correction to Energy= 0.025878 Thermal correction to Enthalpy= 0.026822 Thermal correction to Gibbs Free Energy= -0.002882 Sum of electronic and zero-point Energies= -200.952725 Sum of electronic and thermal Energies= -200.948327 Sum of electronic and thermal Enthalpies= -200.947383 Sum of electronic and thermal Free Energies= -200.977087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.238 12.038 62.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.988 Rotational 0.889 2.981 19.847 Vibrational 14.461 6.076 5.683 Vibration 1 0.622 1.890 2.536 Vibration 2 0.649 1.804 1.922 Vibration 3 0.818 1.338 0.765 Vibration 4 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.211762D+02 1.325848 3.052878 Total V=0 0.160553D+12 11.205620 25.801893 Vib (Bot) 0.438516D-09 -9.358015 -21.547625 Vib (Bot) 1 0.125375D+01 0.098210 0.226136 Vib (Bot) 2 0.879058D+00 -0.055982 -0.128904 Vib (Bot) 3 0.369412D+00 -0.432489 -0.995842 Vib (Bot) 4 0.252830D+00 -0.597171 -1.375037 Vib (V=0) 0.332474D+01 0.521757 1.201391 Vib (V=0) 1 0.184977D+01 0.267118 0.615061 Vib (V=0) 2 0.151131D+01 0.179353 0.412975 Vib (V=0) 3 0.112166D+01 0.049863 0.114813 Vib (V=0) 4 0.106029D+01 0.025424 0.058541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.994825D+07 6.997747 16.112907 Rotational 0.485418D+04 3.686116 8.487595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010592 -0.000000000 0.000003181 2 9 0.000002992 -0.000000000 -0.000011858 3 9 0.000016570 -0.000000000 -0.000023641 4 1 -0.000030154 0.000000000 0.000032317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032317 RMS 0.000015966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043563 RMS 0.000024268 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 0.57561 R2 0.01256 0.01153 R3 -0.00251 0.00234 0.59303 A1 0.00224 -0.00120 0.00314 0.01209 A2 0.00171 0.00255 -0.00050 -0.00580 0.01009 A3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00299 ITU= 0 Eigenvalues --- 0.00299 0.00497 0.01045 0.01797 0.57556 Eigenvalues --- 0.59340 Angle between quadratic step and forces= 46.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393825 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.95D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75998 -0.00001 0.00000 0.00003 0.00003 1.76001 R2 3.44108 -0.00001 0.00000 -0.00083 -0.00083 3.44025 R3 1.75264 -0.00004 0.00000 -0.00003 -0.00003 1.75261 A1 2.02356 -0.00004 0.00000 -0.00529 -0.00529 2.01827 A2 2.91291 -0.00001 0.00000 -0.00335 -0.00335 2.90955 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-1.291536D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9314 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8205 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9274 -DE/DX = 0.0 ! ! A1 A(1,3,4) 115.6384 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 166.7052 -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 0.135754D+01 0.345051D+01 0.115097D+02 x 0.790174D+00 0.200842D+01 0.669938D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.110387D+01 -0.280576D+01 -0.935899D+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 0.852978D+01 0.126398D+01 0.140637D+01 aniso 0.397214D+01 0.588610D+00 0.654917D+00 xx 0.844396D+01 0.125127D+01 0.139222D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.652715D+01 0.967224D+00 0.107618D+01 zx -0.103419D+01 -0.153251D+00 -0.170515D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.106182D+02 0.157346D+01 0.175071D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 -0.00000000 -0.00000000 9 1.02442292 0.00000002 -1.43111306 9 -1.31646429 -0.00000003 3.17930530 1 -0.15363235 -0.00000001 4.49063399 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135754D+01 0.345051D+01 0.115097D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135754D+01 0.345051D+01 0.115097D+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 0.852978D+01 0.126398D+01 0.140637D+01 aniso 0.397214D+01 0.588610D+00 0.654917D+00 xx 0.820164D+01 0.121536D+01 0.135227D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.652715D+01 0.967224D+00 0.107618D+01 zx -0.695662D+00 -0.103087D+00 -0.114699D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.108606D+02 0.160937D+01 0.179066D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\F2H2\ESSELMAN\13-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2F2 HF dimer Cs\\0,1\H,0.,0.0000000026,0.\F,0.,-0.00000000 02,0.931340901\F,0.4128063856,-0.0000000001,-1.7735347522\H,1.31707842 2,-0.0000000171,-1.9796240226\\Version=ES64L-G16RevC.01\State=1-A'\HF= -200.9742044\RMSD=1.693e-09\RMSF=1.597e-05\ZeroPoint=0.0214793\Thermal =0.0258775\ETot=-200.9483269\HTot=-200.9473827\GTot=-200.9770869\Dipol e=0.7901743,0.,-1.1038691\DipoleDeriv=0.4257127,0.,-0.0753098,0.,0.413 3812,0.,-0.0817848,0.,0.674127,-0.4568595,0.,0.0201788,0.,-0.4531567,0 .,0.0380408,0.,-0.5499523,-0.3765529,0.,0.0740607,0.,-0.4044767,0.,0.0 422766,0.,-0.5602443,0.4076997,0.,-0.0189297,0.,0.4442522,0.,0.0014674 ,0.,0.4360696\Polar=8.4439613,0.,6.527153,-1.034188,0.,10.6182281\Quad rupole=1.9443276,-0.3613123,-1.5830153,0.,-2.0291655,0.\PG=CS [SG(F2H2 )]\NImag=0\\0.01054065,0.,0.00760531,0.00310180,0.,0.56277228,-0.00549 112,0.,-0.00103795,0.00326299,0.,-0.00489111,0.,0.,0.00314637,-0.00202 867,0.,-0.56340734,-0.00096921,0.,0.57560770,-0.00427773,0.,-0.0070833 4,0.00237178,0.,0.00572910,0.56416984,0.,-0.00394708,0.,0.,0.00254295, 0.,-0.00000001,0.00205385,-0.00598279,0.,-0.00090606,0.00390415,0.,-0. 01151081,-0.12485969,0.,0.04708066,-0.00077179,0.,0.00501949,-0.000143 64,0.,-0.00273122,-0.56226388,0.00000001,0.12693833,0.56317932,0.,0.00 123287,0.,0.,-0.00079822,0.,0.00000001,-0.00064972,0.,-0.00000001,0.00 021507,0.00490966,0.,0.00154111,-0.00189700,0.,-0.00068955,0.12621393, 0.,-0.03466379,-0.12922659,0.,0.03381223\\-0.00001059,0.,-0.00000318,- 0.00000299,0.,0.00001186,-0.00001657,0.,0.00002364,0.00003015,0.,-0.00 003232\\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 43.8 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 Sat Jun 13 07:54:06 2026.