Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395307/Gau-1016643.inp" -scrdir="/scratch/webmo-1704971/395307/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1016644. 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; ---------- ArKr dimer ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Kr Ar 1 B1 Variables: B1 3.46323 Add virtual bond connecting atoms Ar2 and Kr1 Dist= 6.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.4632 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 36 0 0.000000 0.000000 0.000000 2 18 0 0.000000 0.000000 3.463231 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.154410 2 18 0 0.000000 0.000000 -2.308821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.5565431 1.5565431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 99.0135606537 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 = 99.0122723675 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30502650 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -512.74555-115.12466 -67.12847 -60.70371 -60.70371 Alpha occ. eigenvalues -- -60.70368 -11.14536 -9.64907 -8.69789 -8.69789 Alpha occ. eigenvalues -- -8.69783 -7.35178 -7.35178 -7.35169 -3.22485 Alpha occ. eigenvalues -- -3.22485 -3.22478 -3.22478 -3.22477 -0.97120 Alpha occ. eigenvalues -- -0.89131 -0.43370 -0.42941 -0.42941 -0.38469 Alpha occ. eigenvalues -- -0.38469 -0.38052 Alpha virt. eigenvalues -- 0.01007 0.04093 0.05395 0.05395 0.09049 Alpha virt. eigenvalues -- 0.10020 0.10020 0.14846 0.25826 0.25826 Alpha virt. eigenvalues -- 0.26558 0.26558 0.28535 0.39360 0.42264 Alpha virt. eigenvalues -- 0.42264 0.48080 0.48080 0.48680 0.48680 Alpha virt. eigenvalues -- 0.54238 0.56358 0.56358 0.61603 0.72195 Alpha virt. eigenvalues -- 1.05060 1.44286 1.44288 1.45060 1.45060 Alpha virt. eigenvalues -- 1.51297 1.99847 1.99847 2.02062 2.39078 Alpha virt. eigenvalues -- 2.39078 2.42813 2.52377 2.52377 2.52809 Alpha virt. eigenvalues -- 2.52809 2.59039 5.42931 5.42932 5.43528 Alpha virt. eigenvalues -- 5.43528 5.48458 8.11934 8.11934 8.14402 Alpha virt. eigenvalues -- 8.58760 10.66579 13.41996 13.41996 13.47727 Alpha virt. eigenvalues -- 60.11463 243.39661 297.45247 297.45247 297.47586 Alpha virt. eigenvalues -- 1084.94290 Condensed to atoms (all electrons): 1 2 1 Kr 36.014921 -0.009962 2 Ar -0.009962 18.005003 Mulliken charges: 1 1 Kr -0.004959 2 Ar 0.004959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.004959 2 Ar 0.004959 Electronic spatial extent (au): = 579.8983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0235 Tot= 0.0235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5169 YY= -29.5169 ZZ= -29.6355 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0395 YY= 0.0395 ZZ= -0.0791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.9495 XYY= 0.0000 XXY= 0.0000 XXZ= 6.5968 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.5968 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3848 YYYY= -30.3848 ZZZZ= -549.4009 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1283 XXZZ= -96.5091 YYZZ= -96.5091 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.901227236747D+01 E-N=-8.033025166832D+03 KE= 3.276863921246D+03 Symmetry A1 KE= 2.404437164012D+03 Symmetry A2 KE= 4.759151395787D+01 Symmetry B1 KE= 4.124176216383D+02 Symmetry B2 KE= 4.124176216383D+02 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 36 -0.000000000 -0.000000000 -0.002586905 2 18 -0.000000000 -0.000000000 0.002586905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586905 RMS 0.001493550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586905 RMS 0.002586905 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.01648 ITU= 0 Eigenvalues --- 0.01648 RFO step: Lambda=-3.96482247D-04 EMin= 1.64821497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10837479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.54456 0.00259 0.00000 0.15327 0.15327 6.69782 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.076633 0.001800 NO RMS Displacement 0.108375 0.001200 NO Predicted change in Energy=-2.028978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.040552 2 18 0 0.000000 0.000000 3.503783 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.181445 2 18 0 0.000000 0.000000 -2.362890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4861220 1.4861220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 96.7478510167 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 = 96.7466425345 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30535714 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0014 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 36 -0.000000000 -0.000000000 -0.001766255 2 18 -0.000000000 -0.000000000 0.001766255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766255 RMS 0.001019748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001766255 RMS 0.001766255 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.31D-04 DEPred=-2.03D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5980D-01 Trust test= 1.63D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 The second derivative matrix: R1 R1 0.00535 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.529 exceeds DXMaxT= 0.460 scaled by 0.601 Quartic linear search produced a step of 6.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.71959056 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.51959056 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.31959056 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.11959056 Iteration 5 RMS(Cart)= 0.08456329 RMS(Int)= 0.00000000 Iteration 6 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 6.69782 0.00177 0.91959 0.00000 0.91959 7.61741 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.459795 0.001800 NO RMS Displacement 0.650249 0.001200 NO Predicted change in Energy=-6.397543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.283865 2 18 0 0.000000 0.000000 3.747096 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.343654 2 18 0 0.000000 0.000000 -2.687308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1489648 1.1489648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 85.0682425469 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 = 85.0674966994 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30582768 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0014 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 36 -0.000000000 -0.000000000 0.000125092 2 18 -0.000000000 -0.000000000 -0.000125092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125092 RMS 0.000072222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125092 RMS 0.000125092 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 Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 0.00206 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 RFO step: Lambda= 0.00000000D+00 EMin= 2.05672750D-03 Quartic linear search produced a step of -0.21421. Iteration 1 RMS(Cart)= 0.13928717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.61741 -0.00013 -0.19698 -0.00000 -0.19698 7.42043 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.098491 0.001800 NO RMS Displacement 0.139287 0.001200 NO Predicted change in Energy=-1.526154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.231746 2 18 0 0.000000 0.000000 3.694977 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.308908 2 18 0 0.000000 0.000000 -2.617816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2107750 1.2107750 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 87.3264528520 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 = 87.3256156287 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30583902 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0014 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 36 -0.000000000 -0.000000000 -0.000026616 2 18 -0.000000000 -0.000000000 0.000026616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026616 RMS 0.000015367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026616 RMS 0.000026616 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 3 4 DE= -1.13D-05 DEPred=-1.53D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 7.7328D-01 5.9095D-01 Trust test= 7.43D-01 RLast= 1.97D-01 DXMaxT set to 5.91D-01 The second derivative matrix: R1 R1 0.00077 ITU= 1 0 Eigenvalues --- 0.00077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.18753404D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82456 0.17544 Iteration 1 RMS(Cart)= 0.02443720 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 7.42043 0.00003 0.03456 -0.00000 0.03456 7.45499 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.017280 0.001800 NO RMS Displacement 0.024437 0.001200 NO Predicted change in Energy=-4.599247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.240890 2 18 0 0.000000 0.000000 3.704121 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.315004 2 18 0 0.000000 0.000000 -2.630008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1995753 1.1995753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 86.9216299160 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 = 86.9208091729 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30583935 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0014 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 36 -0.000000000 -0.000000000 0.000007109 2 18 -0.000000000 -0.000000000 -0.000007109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007109 RMS 0.000004104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007109 RMS 0.000007109 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 4 5 DE= -3.29D-07 DEPred=-4.60D-07 R= 7.16D-01 Trust test= 7.16D-01 RLast= 3.46D-02 DXMaxT set to 5.91D-01 The second derivative matrix: R1 R1 0.00098 ITU= 0 1 Eigenvalues --- 0.00098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.17839816D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78921 0.21079 Iteration 1 RMS(Cart)= 0.00515109 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 7.45499 -0.00001 -0.00728 -0.00000 -0.00728 7.44771 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003642 0.001800 NO RMS Displacement 0.005151 0.001200 NO Predicted change in Energy=-2.589336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.238963 2 18 0 0.000000 0.000000 3.702194 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.313719 2 18 0 0.000000 0.000000 -2.627438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2019231 1.2019231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 87.0066495507 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 = 87.0058253489 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30583938 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0014 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 36 -0.000000000 -0.000000000 0.000000230 2 18 -0.000000000 -0.000000000 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000230 RMS 0.000000133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000230 RMS 0.000000230 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 5 6 DE= -2.68D-08 DEPred=-2.59D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.28D-03 DXMaxT set to 5.91D-01 The second derivative matrix: R1 R1 0.00094 ITU= 0 0 Eigenvalues --- 0.00094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.60779348D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03345 -0.03345 Iteration 1 RMS(Cart)= 0.00017232 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 7.44771 -0.00000 -0.00024 -0.00000 -0.00024 7.44746 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.803897D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.9412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.238963 2 18 0 0.000000 0.000000 3.702194 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.313719 2 18 0 0.000000 0.000000 -2.627438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2019231 1.2019231 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -512.74622-115.12510 -67.12911 -60.70435 -60.70435 Alpha occ. eigenvalues -- -60.70434 -11.14568 -9.64969 -8.69822 -8.69822 Alpha occ. eigenvalues -- -8.69821 -7.35238 -7.35238 -7.35236 -3.22543 Alpha occ. eigenvalues -- -3.22543 -3.22542 -3.22542 -3.22542 -0.97104 Alpha occ. eigenvalues -- -0.89160 -0.43018 -0.42921 -0.42921 -0.38504 Alpha occ. eigenvalues -- -0.38504 -0.38417 Alpha virt. eigenvalues -- 0.00824 0.03957 0.05343 0.05343 0.08747 Alpha virt. eigenvalues -- 0.09848 0.09848 0.13646 0.25818 0.25819 Alpha virt. eigenvalues -- 0.26384 0.26384 0.29187 0.40368 0.42574 Alpha virt. eigenvalues -- 0.42574 0.48087 0.48087 0.48225 0.48225 Alpha virt. eigenvalues -- 0.51228 0.56125 0.56125 0.58758 0.71118 Alpha virt. eigenvalues -- 1.03424 1.44255 1.44257 1.44680 1.44680 Alpha virt. eigenvalues -- 1.48203 1.99799 1.99799 2.00592 2.38865 Alpha virt. eigenvalues -- 2.38865 2.41647 2.52370 2.52370 2.52482 Alpha virt. eigenvalues -- 2.52482 2.54323 5.42885 5.42888 5.43182 Alpha virt. eigenvalues -- 5.43182 5.45739 8.11825 8.11825 8.12963 Alpha virt. eigenvalues -- 8.58671 10.65057 13.41695 13.41695 13.45141 Alpha virt. eigenvalues -- 60.11369 243.37913 297.45129 297.45129 297.46169 Alpha virt. eigenvalues -- 1084.94199 Condensed to atoms (all electrons): 1 2 1 Kr 36.002764 -0.000901 2 Ar -0.000901 17.999038 Mulliken charges: 1 1 Kr -0.001863 2 Ar 0.001863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.001863 2 Ar 0.001863 Electronic spatial extent (au): = 731.4775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0097 Tot= 0.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5201 YY= -29.5201 ZZ= -29.5404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0068 YY= 0.0068 ZZ= -0.0135 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.5794 XYY= 0.0000 XXY= 0.0000 XXZ= 7.5265 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5265 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3893 YYYY= -30.3893 ZZZZ= -701.2579 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1298 XXZZ= -121.9327 YYZZ= -121.9327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.700582534886D+01 E-N=-8.008978267974D+03 KE= 3.276848834896D+03 Symmetry A1 KE= 2.404407707227D+03 Symmetry A2 KE= 4.759189554192D+01 Symmetry B1 KE= 4.124246160633D+02 Symmetry B2 KE= 4.124246160633D+02 B after Tr= 0.000000 0.000000 0.150525 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Kr Ar,1,B1 Variables: B1=3.94115662 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\Ar1Kr1\ESSELMAN\24-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\ArK r dimer\\0,1\Kr,0.,0.,-0.2389628089\Ar,0.,0.,3.7021938089\\Version=ES6 4L-G16RevC.01\State=1-SG\HF=-3281.3058394\RMSD=3.730e-09\RMSF=1.329e-0 7\Dipole=0.,0.,0.0038163\Quadrupole=0.0050297,0.0050297,-0.0100595,0., 0.,0.\PG=C*V [C*(Ar1Kr1)]\\@ The archive entry for this job was punched. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:35:03 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-1704971/395307/Gau-1016644.chk" ---------- ArKr dimer ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Kr,0,0.,0.,-0.2389628089 Ar,0,0.,0.,3.7021938089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.9412 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 36 0 0.000000 0.000000 -0.238963 2 18 0 0.000000 0.000000 3.702194 --------------------------------------------------------------------- Stoichiometry ArKr Framework group C*V[C*(ArKr)] 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 36 0 0.000000 0.000000 1.313719 2 18 0 0.000000 0.000000 -2.627438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2019231 1.2019231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 87.0066495507 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 = 87.0058253489 Hartrees. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 9.38D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395307/Gau-1016644.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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3281.30583938 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 88 NOA= 27 NOB= 27 NVA= 61 NVB= 61 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=22320617. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.83D-14 1.11D-08 XBig12= 1.36D+01 1.63D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.83D-14 1.11D-08 XBig12= 1.58D+00 6.87D-01. 6 vectors produced by pass 2 Test12= 1.83D-14 1.11D-08 XBig12= 8.53D-03 3.71D-02. 6 vectors produced by pass 3 Test12= 1.83D-14 1.11D-08 XBig12= 2.94D-04 6.80D-03. 4 vectors produced by pass 4 Test12= 1.83D-14 1.11D-08 XBig12= 8.70D-06 1.03D-03. 4 vectors produced by pass 5 Test12= 1.83D-14 1.11D-08 XBig12= 1.30D-08 4.46D-05. 4 vectors produced by pass 6 Test12= 1.83D-14 1.11D-08 XBig12= 4.16D-11 2.74D-06. 1 vectors produced by pass 7 Test12= 1.83D-14 1.11D-08 XBig12= 7.47D-14 8.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 24.01 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) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (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) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -512.74622-115.12510 -67.12911 -60.70435 -60.70435 Alpha occ. eigenvalues -- -60.70434 -11.14568 -9.64969 -8.69822 -8.69822 Alpha occ. eigenvalues -- -8.69821 -7.35238 -7.35238 -7.35236 -3.22543 Alpha occ. eigenvalues -- -3.22543 -3.22542 -3.22542 -3.22542 -0.97104 Alpha occ. eigenvalues -- -0.89160 -0.43018 -0.42921 -0.42921 -0.38504 Alpha occ. eigenvalues -- -0.38504 -0.38417 Alpha virt. eigenvalues -- 0.00824 0.03957 0.05343 0.05343 0.08747 Alpha virt. eigenvalues -- 0.09848 0.09848 0.13646 0.25818 0.25819 Alpha virt. eigenvalues -- 0.26384 0.26384 0.29187 0.40368 0.42574 Alpha virt. eigenvalues -- 0.42574 0.48087 0.48087 0.48225 0.48225 Alpha virt. eigenvalues -- 0.51228 0.56125 0.56125 0.58758 0.71118 Alpha virt. eigenvalues -- 1.03424 1.44255 1.44257 1.44680 1.44680 Alpha virt. eigenvalues -- 1.48203 1.99799 1.99799 2.00592 2.38865 Alpha virt. eigenvalues -- 2.38865 2.41647 2.52370 2.52370 2.52482 Alpha virt. eigenvalues -- 2.52482 2.54323 5.42885 5.42888 5.43182 Alpha virt. eigenvalues -- 5.43182 5.45739 8.11825 8.11825 8.12963 Alpha virt. eigenvalues -- 8.58671 10.65057 13.41695 13.41695 13.45141 Alpha virt. eigenvalues -- 60.11369 243.37913 297.45129 297.45129 297.46169 Alpha virt. eigenvalues -- 1084.94199 Condensed to atoms (all electrons): 1 2 1 Kr 36.002764 -0.000901 2 Ar -0.000901 17.999038 Mulliken charges: 1 1 Kr -0.001863 2 Ar 0.001863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.001863 2 Ar 0.001863 APT charges: 1 1 Kr 0.000689 2 Ar -0.000689 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Kr 0.000689 2 Ar -0.000689 Electronic spatial extent (au): = 731.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0097 Tot= 0.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5201 YY= -29.5201 ZZ= -29.5404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0068 YY= 0.0068 ZZ= -0.0135 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.5794 XYY= 0.0000 XXY= 0.0000 XXZ= 7.5265 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5265 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3893 YYYY= -30.3893 ZZZZ= -701.2580 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1298 XXZZ= -121.9327 YYZZ= -121.9327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.700582534886D+01 E-N=-8.008978268587D+03 KE= 3.276848835105D+03 Symmetry A1 KE= 2.404407707373D+03 Symmetry A2 KE= 4.759189546207D+01 Symmetry B1 KE= 4.124246161353D+02 Symmetry B2 KE= 4.124246161353D+02 Exact polarizability: 23.217 0.000 23.217 0.000 0.000 25.582 Approx polarizability: 33.379 -0.000 33.379 -0.000 -0.000 34.000 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 --- -3.7451 -3.7451 -0.0114 -0.0102 -0.0101 30.4986 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0101239 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 -- 30.4986 Red. masses -- 48.0876 Frc consts -- 0.0264 IR Inten -- 0.0003 Atom AN X Y Z 1 36 -0.00 -0.00 -0.43 2 18 -0.00 -0.00 0.90 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 36 and mass 83.91151 Atom 2 has atomic number 18 and mass 39.96238 Molecular mass: 123.87389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 1501.544625 1501.544625 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) 0.05768 Rotational constant (GHZ): 1.201923 Zero-point vibrational energy 182.4 (Joules/Mol) 0.04360 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.88 (Kelvin) Zero-point correction= 0.000069 (Hartree/Particle) Thermal correction to Energy= 0.003306 Thermal correction to Enthalpy= 0.004251 Thermal correction to Gibbs Free Energy= -0.026696 Sum of electronic and zero-point Energies= -3281.305770 Sum of electronic and thermal Energies= -3281.302533 Sum of electronic and thermal Enthalpies= -3281.301589 Sum of electronic and thermal Free Energies= -3281.332535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.075 6.952 65.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.356 Rotational 0.592 1.987 18.979 Vibrational 0.594 1.984 5.797 Vibration 1 0.594 1.984 5.797 Q Log10(Q) Ln(Q) Total Bot 0.190142D+13 12.279078 28.273622 Total V=0 0.204662D+13 12.311037 28.347211 Vib (Bot) 0.678843D+01 0.831769 1.915220 Vib (Bot) 1 0.678843D+01 0.831769 1.915220 Vib (V=0) 0.730682D+01 0.863728 1.988808 Vib (V=0) 1 0.730682D+01 0.863728 1.988808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.541905D+08 7.733924 17.808017 Rotational 0.516875D+04 3.713385 8.550386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 36 -0.000000000 -0.000000000 0.000000230 2 18 -0.000000000 -0.000000000 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000230 RMS 0.000000133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000230 RMS 0.000000230 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 0.00095 ITU= 0 Eigenvalues --- 0.00095 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017076 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 7.44771 -0.00000 0.00000 -0.00024 -0.00024 7.44747 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.778700D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.9412 -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 0.381634D-02 0.970016D-02 0.323562D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.381634D-02 0.970016D-02 0.323562D-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 0.240051D+02 0.355718D+01 0.395790D+01 aniso 0.236492D+01 0.350445D+00 0.389923D+00 xx 0.232168D+02 0.344037D+01 0.382793D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.232168D+02 0.344037D+01 0.382793D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.255817D+02 0.379081D+01 0.421785D+01 ---------------------------------------------------------------------- Dipole orientation: 36 0.00000000 0.00000000 -0.45157426 18 0.00000000 0.00000000 6.99613236 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.381634D-02 0.970016D-02 0.323562D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.381634D-02 0.970016D-02 0.323562D-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 0.240051D+02 0.355718D+01 0.395790D+01 aniso 0.236492D+01 0.350445D+00 0.389923D+00 xx 0.232168D+02 0.344037D+01 0.382793D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.232168D+02 0.344037D+01 0.382793D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.255817D+02 0.379081D+01 0.421785D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\Ar1Kr1\ESSELMAN\24-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\ArKr dimer\\0,1\Kr,0.,0.,-0.2389628089\Ar,0.,0.,3.7021938 089\\Version=ES64L-G16RevC.01\State=1-SG\HF=-3281.3058394\RMSD=7.900e- 10\RMSF=1.329e-07\Thermal=0.0033064\ETot=-3281.302533\HTot=-3281.30158 88\GTot=-3281.3325349\Dipole=0.,0.,0.0038163\DipoleDeriv=-0.0005258,0. ,0.,0.,-0.0005258,0.,0.,0.,0.0031172,0.0005258,0.,0.,0.,0.0005258,0.,0 .,0.,-0.0031172\Polar=23.2167654,0.,23.2167654,0.,0.,25.5816859\Quadru pole=0.0050307,0.0050307,-0.0100614,0.,0.,0.\PG=C*V [C*(Ar1Kr1)]\NImag =0\\-0.00001437,0.,-0.00001437,0.,0.,0.00095289,0.00001437,0.,0.,-0.00 001437,0.,0.00001437,0.,0.,-0.00001437,0.,0.,-0.00095289,0.,0.,0.00095 289\\0.,0.,-0.00000023,0.,0.,0.00000023\\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 52.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:35:07 2026.