Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395302/Gau-1008838.inp" -scrdir="/scratch/webmo-1704971/395302/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1008839. 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 24-Jul-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; ---------- NeAr dimer ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ne Ar 1 B1 Variables: B1 3.42427 Add virtual bond connecting atoms Ar2 and Ne1 Dist= 6.47D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4243 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 10 0 0.000000 0.000000 0.000000 2 18 0 0.000000 0.000000 3.424274 --------------------------------------------------------------------- Stoichiometry ArNe Framework group C*V[C*(NeAr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -2.201319 2 18 0 0.000000 0.000000 1.222955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.2343509 3.2343509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8166694504 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 = 27.8163720404 Hartrees. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 2.91D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=16142665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -656.514516930 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -115.12501 -30.97186 -11.14557 -8.69811 -8.69811 Alpha occ. eigenvalues -- -8.69810 -1.46150 -0.97089 -0.57688 -0.57665 Alpha occ. eigenvalues -- -0.57665 -0.42905 -0.42905 -0.42888 Alpha virt. eigenvalues -- 0.04013 0.08341 0.08797 0.08797 0.19231 Alpha virt. eigenvalues -- 0.24243 0.24243 0.28069 0.48100 0.48100 Alpha virt. eigenvalues -- 0.48278 0.48278 0.51706 0.55652 0.55652 Alpha virt. eigenvalues -- 0.57192 0.99715 1.50013 1.50013 1.53591 Alpha virt. eigenvalues -- 1.90869 2.38492 2.38492 2.38802 2.52382 Alpha virt. eigenvalues -- 2.52383 2.52527 2.52527 2.55423 2.57207 Alpha virt. eigenvalues -- 2.57207 2.57250 2.57250 2.58464 7.65237 Alpha virt. eigenvalues -- 7.65237 7.68494 10.61993 11.78586 11.78586 Alpha virt. eigenvalues -- 11.78609 11.78609 11.78705 13.41180 13.41180 Alpha virt. eigenvalues -- 13.42767 84.72546 243.34345 Condensed to atoms (all electrons): 1 2 1 Ne 9.994714 0.002586 2 Ar 0.002586 18.000113 Mulliken charges: 1 1 Ne 0.002699 2 Ar -0.002699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 0.002699 2 Ar -0.002699 Electronic spatial extent (au): = 305.1189 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0078 Tot= 0.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1145 YY= -16.1145 ZZ= -16.1047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0033 YY= -0.0033 ZZ= 0.0065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.3850 XYY= 0.0000 XXY= 0.0000 XXZ= -4.7794 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7794 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6240 YYYY= -13.6240 ZZZZ= -245.7159 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5413 XXZZ= -43.2431 YYZZ= -43.2431 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.781637204038D+01 E-N=-1.620984119571D+03 KE= 6.547735170304D+02 Symmetry A1 KE= 5.305317421278D+02 Symmetry A2 KE=-1.860038449009D-55 Symmetry B1 KE= 6.212088745132D+01 Symmetry B2 KE= 6.212088745132D+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 10 -0.000000000 -0.000000000 -0.000036547 2 18 -0.000000000 -0.000000000 0.000036547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036547 RMS 0.000021100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036547 RMS 0.000036547 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 R1 0.01431 ITU= 0 Eigenvalues --- 0.01431 RFO step: Lambda=-9.33660756D-08 EMin= 1.43058122D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00180643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.47094 0.00004 0.00000 0.00255 0.00255 6.47349 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-4.668334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.000676 2 18 0 0.000000 0.000000 3.424950 --------------------------------------------------------------------- Stoichiometry ArNe Framework group C*V[C*(NeAr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -2.202188 2 18 0 0.000000 0.000000 1.223438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.2317987 3.2317987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8056919564 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 = 27.8053949938 Hartrees. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 2.91D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395302/Gau-1008839.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=16142665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.514517022 A.U. after 4 cycles NFock= 4 Conv=0.39D-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 10 -0.000000000 -0.000000000 -0.000035107 2 18 -0.000000000 -0.000000000 0.000035107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035107 RMS 0.000020269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035107 RMS 0.000035107 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= -9.15D-08 DEPred=-4.67D-08 R= 1.96D+00 Trust test= 1.96D+00 RLast= 2.55D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.00056 ITU= 0 0 Eigenvalues --- 0.00056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.17797047D-06. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.63714274D-04 Quartic linear search produced a step of 27.81713. Iteration 1 RMS(Cart)= 0.05024979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.47349 0.00004 0.07106 -0.00000 0.07106 6.54456 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.035532 0.001800 NO RMS Displacement 0.050250 0.001200 NO Predicted change in Energy=-1.071435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.019479 2 18 0 0.000000 0.000000 3.443753 --------------------------------------------------------------------- Stoichiometry ArNe Framework group C*V[C*(NeAr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -2.226363 2 18 0 0.000000 0.000000 1.236868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.1619949 3.1619949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5037645118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 = 27.5034798773 Hartrees. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 2.91D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395302/Gau-1008839.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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. Keep R1 ints in memory in symmetry-blocked form, NReq=16142665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -656.514518213 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 10 -0.000000000 -0.000000000 0.000000019 2 18 -0.000000000 -0.000000000 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000019 RMS 0.000000011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000019 RMS 0.000000019 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 2 3 DE= -1.19D-06 DEPred=-1.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 5.0454D-01 2.1319D-01 Trust test= 1.11D+00 RLast= 7.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.00049 ITU= 1 0 Eigenvalues --- 0.00049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.61571904D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99945 0.00055 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.54456 -0.00000 -0.00004 -0.00000 -0.00004 6.54452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-3.807859D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.019479 2 18 0 0.000000 0.000000 3.443753 --------------------------------------------------------------------- Stoichiometry ArNe Framework group C*V[C*(NeAr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -2.226363 2 18 0 0.000000 0.000000 1.236868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.1619949 3.1619949 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -115.12504 -30.97186 -11.14560 -8.69814 -8.69814 Alpha occ. eigenvalues -- -8.69813 -1.46149 -0.97091 -0.57684 -0.57664 Alpha occ. eigenvalues -- -0.57664 -0.42907 -0.42907 -0.42892 Alpha virt. eigenvalues -- 0.03995 0.08321 0.08797 0.08797 0.19136 Alpha virt. eigenvalues -- 0.24219 0.24219 0.28114 0.48099 0.48099 Alpha virt. eigenvalues -- 0.48253 0.48253 0.51452 0.55656 0.55656 Alpha virt. eigenvalues -- 0.57074 0.99751 1.49985 1.49985 1.53531 Alpha virt. eigenvalues -- 1.90664 2.38491 2.38491 2.38891 2.52380 Alpha virt. eigenvalues -- 2.52381 2.52507 2.52507 2.55191 2.57208 Alpha virt. eigenvalues -- 2.57208 2.57251 2.57251 2.58237 7.65214 Alpha virt. eigenvalues -- 7.65214 7.68394 10.62008 11.78586 11.78586 Alpha virt. eigenvalues -- 11.78609 11.78609 11.78697 13.41181 13.41181 Alpha virt. eigenvalues -- 13.42699 84.72497 243.34362 Condensed to atoms (all electrons): 1 2 1 Ne 9.994874 0.002570 2 Ar 0.002570 17.999986 Mulliken charges: 1 1 Ne 0.002556 2 Ar -0.002556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 0.002556 2 Ar -0.002556 Electronic spatial extent (au): = 311.2778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0069 Tot= 0.0069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1145 YY= -16.1145 ZZ= -16.1036 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0036 YY= -0.0036 ZZ= 0.0072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5459 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8332 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8332 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6236 YYYY= -13.6236 ZZZZ= -251.0217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5412 XXZZ= -44.1285 YYZZ= -44.1285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.750347987728D+01 E-N=-1.620357830011D+03 KE= 6.547733121922D+02 Symmetry A1 KE= 5.305312342529D+02 Symmetry A2 KE= 1.182577164106D-54 Symmetry B1 KE= 6.212103896969D+01 Symmetry B2 KE= 6.212103896969D+01 B after Tr= 0.000000 0.000000 -0.010517 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Ne Ar,1,B1 Variables: B1=3.46323129 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\Ar1Ne1\ESSELMAN\24-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\NeA r dimer\\0,1\Ne,0.,0.,-0.0194786471\Ar,0.,0.,3.4437526471\\Version=ES6 4L-G16RevC.01\State=1-SG\HF=-656.5145182\RMSD=7.252e-09\RMSF=1.120e-08 \Dipole=0.,0.,-0.0027233\Quadrupole=-0.0026895,-0.0026895,0.005379,0., 0.,0.\PG=C*V [C*(Ne1Ar1)]\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:26:49 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-1704971/395302/Gau-1008839.chk" ---------- NeAr dimer ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Ne,0,0.,0.,-0.0194786471 Ar,0,0.,0.,3.4437526471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4632 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 10 0 0.000000 0.000000 -0.019479 2 18 0 0.000000 0.000000 3.443753 --------------------------------------------------------------------- Stoichiometry ArNe Framework group C*V[C*(NeAr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -2.226363 2 18 0 0.000000 0.000000 1.236868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.1619949 3.1619949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5037645118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 = 27.5034798773 Hartrees. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 2.91D-02 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395302/Gau-1008839.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=16142665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -656.514518213 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 62 NBasis= 62 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 62 NOA= 14 NOB= 14 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=16088703. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 7.47D-15 1.11D-08 XBig12= 4.16D+00 1.16D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.47D-15 1.11D-08 XBig12= 6.61D-01 5.05D-01. 6 vectors produced by pass 2 Test12= 7.47D-15 1.11D-08 XBig12= 3.44D-03 2.26D-02. 6 vectors produced by pass 3 Test12= 7.47D-15 1.11D-08 XBig12= 4.13D-05 2.21D-03. 4 vectors produced by pass 4 Test12= 7.47D-15 1.11D-08 XBig12= 3.60D-07 2.11D-04. 4 vectors produced by pass 5 Test12= 7.47D-15 1.11D-08 XBig12= 3.80D-10 9.63D-06. 3 vectors produced by pass 6 Test12= 7.47D-15 1.11D-08 XBig12= 1.18D-12 5.90D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 9.67 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -115.12504 -30.97186 -11.14560 -8.69814 -8.69814 Alpha occ. eigenvalues -- -8.69813 -1.46149 -0.97091 -0.57684 -0.57664 Alpha occ. eigenvalues -- -0.57664 -0.42907 -0.42907 -0.42892 Alpha virt. eigenvalues -- 0.03995 0.08321 0.08797 0.08797 0.19136 Alpha virt. eigenvalues -- 0.24219 0.24219 0.28114 0.48099 0.48099 Alpha virt. eigenvalues -- 0.48253 0.48253 0.51452 0.55656 0.55656 Alpha virt. eigenvalues -- 0.57074 0.99751 1.49985 1.49985 1.53531 Alpha virt. eigenvalues -- 1.90664 2.38491 2.38491 2.38891 2.52380 Alpha virt. eigenvalues -- 2.52381 2.52507 2.52507 2.55191 2.57208 Alpha virt. eigenvalues -- 2.57208 2.57251 2.57251 2.58237 7.65214 Alpha virt. eigenvalues -- 7.65214 7.68394 10.62008 11.78586 11.78586 Alpha virt. eigenvalues -- 11.78609 11.78609 11.78697 13.41181 13.41181 Alpha virt. eigenvalues -- 13.42699 84.72497 243.34362 Condensed to atoms (all electrons): 1 2 1 Ne 9.994874 0.002570 2 Ar 0.002570 17.999986 Mulliken charges: 1 1 Ne 0.002556 2 Ar -0.002556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 0.002556 2 Ar -0.002556 APT charges: 1 1 Ne -0.001155 2 Ar 0.001155 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ne -0.001155 2 Ar 0.001155 Electronic spatial extent (au): = 311.2778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0069 Tot= 0.0069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1145 YY= -16.1145 ZZ= -16.1036 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0036 YY= -0.0036 ZZ= 0.0072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5459 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8332 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8332 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6236 YYYY= -13.6236 ZZZZ= -251.0217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5412 XXZZ= -44.1285 YYZZ= -44.1285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.750347987728D+01 E-N=-1.620357829301D+03 KE= 6.547733118119D+02 Symmetry A1 KE= 5.305312340635D+02 Symmetry A2 KE= 4.564441991753D-54 Symmetry B1 KE= 6.212103887422D+01 Symmetry B2 KE= 6.212103887422D+01 Exact polarizability: 9.455 -0.000 9.455 -0.000 0.000 10.096 Approx polarizability: 12.591 -0.000 12.591 -0.000 -0.000 13.040 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 --- -6.5358 -6.5358 -0.0055 -0.0055 0.0021 29.1447 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0426315 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 SG Frequencies -- 29.1447 Red. masses -- 23.9900 Frc consts -- 0.0120 IR Inten -- 0.0013 Atom AN X Y Z 1 10 0.00 0.00 0.89 2 18 0.00 0.00 -0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 10 and mass 19.99244 Atom 2 has atomic number 18 and mass 39.96238 Molecular mass: 59.95482 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 570.760316 570.760316 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.15175 Rotational constant (GHZ): 3.161995 Zero-point vibrational energy 174.3 (Joules/Mol) 0.04166 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.93 (Kelvin) Zero-point correction= 0.000066 (Hartree/Particle) Thermal correction to Energy= 0.003306 Thermal correction to Enthalpy= 0.004250 Thermal correction to Gibbs Free Energy= -0.024797 Sum of electronic and zero-point Energies= -656.514452 Sum of electronic and thermal Energies= -656.511212 Sum of electronic and thermal Enthalpies= -656.510268 Sum of electronic and thermal Free Energies= -656.539316 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.075 6.952 61.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.193 Rotational 0.592 1.987 17.056 Vibrational 0.593 1.984 5.887 Vibration 1 0.593 1.984 5.887 Q Log10(Q) Ln(Q) Total Bot 0.254692D+12 11.406015 26.263319 Total V=0 0.273247D+12 11.436555 26.333641 Vib (Bot) 0.710434D+01 0.851524 1.960706 Vib (Bot) 1 0.710434D+01 0.851524 1.960706 Vib (V=0) 0.762191D+01 0.882064 2.031027 Vib (V=0) 1 0.762191D+01 0.882064 2.031027 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182469D+08 7.261190 16.719508 Rotational 0.196472D+04 3.293301 7.583106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 10 -0.000000000 -0.000000000 0.000000019 2 18 -0.000000000 -0.000000000 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000019 RMS 0.000000011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000019 RMS 0.000000019 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 R1 0.00043 ITU= 0 Eigenvalues --- 0.00043 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.54456 -0.00000 0.00000 -0.00005 -0.00005 6.54451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.406196D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4632 -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 0.272330D-02 0.692193D-02 0.230891D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.272330D-02 -0.692193D-02 -0.230891D-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 0.966903D+01 0.143280D+01 0.159421D+01 aniso 0.641163D+00 0.950106D-01 0.105714D+00 xx 0.945531D+01 0.140113D+01 0.155897D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.945531D+01 0.140113D+01 0.155897D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100965D+02 0.149614D+01 0.166468D+01 ---------------------------------------------------------------------- Dipole orientation: 10 0.00000000 0.00000000 0.03680931 18 0.00000000 0.00000000 -6.50774934 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.272330D-02 0.692193D-02 0.230891D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.272330D-02 0.692193D-02 0.230891D-01 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 0.966903D+01 0.143280D+01 0.159421D+01 aniso 0.641163D+00 0.950106D-01 0.105714D+00 xx 0.945531D+01 0.140113D+01 0.155897D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.945531D+01 0.140113D+01 0.155897D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100965D+02 0.149614D+01 0.166468D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\Ar1Ne1\ESSELMAN\24-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\NeAr dimer\\0,1\Ne,0.,0.,-0.0194786471\Ar,0.,0.,3.4437526 471\\Version=ES64L-G16RevC.01\State=1-SG\HF=-656.5145182\RMSD=4.036e-1 0\RMSF=1.122e-08\Thermal=0.0033062\ETot=-656.511212\HTot=-656.5102678\ GTot=-656.5393156\Dipole=0.,0.,-0.0027233\DipoleDeriv=0.0004116,0.,0., 0.,0.0004116,0.,0.,0.,-0.0042887,-0.0004116,0.,0.,0.,-0.0004116,0.,0., 0.,0.0042887\Polar=9.4553115,0.,9.4553115,0.,0.,10.0964748\Quadrupole= -0.0026895,-0.0026895,0.0053789,0.,0.,0.\PG=C*V [C*(Ne1Ar1)]\NImag=0\\ -0.00002154,0.,-0.00002154,0.,0.,0.00042836,0.00002154,0.,0.,-0.000021 54,0.,0.00002154,0.,0.,-0.00002154,0.,0.,-0.00042836,0.,0.,0.00042836\ \0.,0.,-0.00000002,0.,0.,0.00000002\\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:26:52 2026.