Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33254/Gau-1486715.inp" -scrdir="/scratch/webmo-1704971/33254/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1486716. 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 19-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- Ar -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ar Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ar Framework group OH[O(Ar)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1180223800D+06 0.7470001582D-03 0.1768354100D+05 0.5790001226D-02 0.4027765700D+04 0.2991900634D-01 0.1145397700D+04 0.1192060253D+00 0.3771637500D+03 0.3690280782D+00 0.1381596900D+03 0.5764591221D+00 S 3 1.00 0.000000000000 0.1381596900D+03 0.1439269749D+00 0.5498911700D+02 0.6229378915D+00 0.2317066700D+02 0.2839639505D+00 S 1 1.00 0.000000000000 0.7377860000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2923688000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6504050000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2328250000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6000000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.6630620100D+03 0.3081999705D-02 0.1570928100D+03 0.2416499769D-01 0.5023110000D+02 0.1082229897D+00 0.1863534500D+02 0.2941919719D+00 0.7446537000D+01 0.6878619342D+00 P 2 1.00 0.000000000000 0.7446537000D+01 -0.1214482092D+01 0.3095698000D+01 0.1632370123D+01 P 1 1.00 0.000000000000 0.1106463000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4156010000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1454490000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1700000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4250000000D+00 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 59 primitive gaussians, 37 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 3.00D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1069146. Requested convergence on RMS density matrix=1.00D-08 within 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) = -527.553884523 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -115.12526 -11.14580 -8.69834 -8.69834 -8.69834 Alpha occ. eigenvalues -- -0.97106 -0.42921 -0.42921 -0.42921 Alpha virt. eigenvalues -- 0.04184 0.08893 0.08893 0.08893 0.48085 Alpha virt. eigenvalues -- 0.48085 0.48085 0.48085 0.48085 0.55450 Alpha virt. eigenvalues -- 0.55450 0.55450 0.98270 2.38351 2.38351 Alpha virt. eigenvalues -- 2.38351 2.52364 2.52364 2.52364 2.52364 Alpha virt. eigenvalues -- 2.52364 10.60693 13.40968 13.40968 13.40968 Alpha virt. eigenvalues -- 243.32782 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -115.12526 -11.14580 -8.69834 -8.69834 -8.69834 1 1 Ar 1S 0.41038 -0.12292 0.00000 0.00000 0.00000 2 2S 0.65470 -0.33113 0.00000 0.00000 0.00000 3 3S 0.01477 0.51587 0.00000 0.00000 0.00000 4 4S -0.00408 0.59505 0.00000 0.00000 0.00000 5 5S 0.00144 0.05480 0.00000 0.00000 0.00000 6 6S -0.00078 -0.01750 0.00000 0.00000 0.00000 7 7S 0.00020 0.00400 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 -0.00053 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 -0.00053 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 11 8PX 0.00000 0.00000 0.97052 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.97052 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.97052 14 9PX 0.00000 0.00000 0.18921 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.18921 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.18921 17 10PX 0.00000 0.00000 0.04670 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.04670 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.04670 20 11PX 0.00000 0.00000 -0.00426 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 -0.00426 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00426 23 12PX 0.00000 0.00000 0.00157 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00157 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00157 26 13D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.97106 -0.42921 -0.42921 -0.42921 0.04184 1 1 Ar 1S 0.04043 0.00000 0.00000 0.00000 -0.01234 2 2S 0.11690 0.00000 0.00000 0.00000 -0.03661 3 3S -0.25079 0.00000 0.00000 0.00000 0.08680 4 4S -0.41411 0.00000 0.00000 0.00000 0.11442 5 5S 0.67047 0.00000 0.00000 0.00000 -0.14637 6 6S 0.53404 0.00000 0.00000 0.00000 -0.81778 7 7S 0.01608 0.00000 0.00000 0.00000 1.40884 8 7PX 0.00000 0.00000 0.01808 0.00000 0.00000 9 7PY 0.00000 0.01808 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.01808 0.00000 11 8PX 0.00000 0.00000 -0.29222 0.00000 0.00000 12 8PY 0.00000 -0.29222 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.29222 0.00000 14 9PX 0.00000 0.00000 -0.04027 0.00000 0.00000 15 9PY 0.00000 -0.04027 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.04027 0.00000 17 10PX 0.00000 0.00000 0.33513 0.00000 0.00000 18 10PY 0.00000 0.33513 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.33513 0.00000 20 11PX 0.00000 0.00000 0.53643 0.00000 0.00000 21 11PY 0.00000 0.53643 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.53643 0.00000 23 12PX 0.00000 0.00000 0.28591 0.00000 0.00000 24 12PY 0.00000 0.28591 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.28591 0.00000 26 13D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.08893 0.08893 0.08893 0.48085 0.48085 1 1 Ar 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 1.39464 0.00000 0.00000 9 7PY 1.39464 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 1.39464 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.09474 0.00000 0.00000 12 8PY 0.09474 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.09474 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.01853 0.00000 0.00000 15 9PY 0.01853 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.01853 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 -0.15298 0.00000 0.00000 18 10PY -0.15298 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 -0.15298 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.06736 0.00000 0.00000 21 11PY -0.06736 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 -0.06736 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 -0.62119 0.00000 0.00000 24 12PY -0.62119 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 -0.62119 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.24454 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.24454 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.86410 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.86410 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.48085 0.48085 0.48085 0.55450 0.55450 1 1 Ar 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 4 4S 0.00000 -0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 -0.00000 0.00000 0.00000 6 6S 0.00000 -0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 -0.00000 -0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 -1.24738 9 7PY 0.00000 0.00000 0.00000 -1.24738 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.17160 12 8PY 0.00000 0.00000 0.00000 0.17160 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 -0.00707 15 9PY 0.00000 0.00000 0.00000 -0.00707 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 -0.08483 18 10PY 0.00000 0.00000 0.00000 -0.08483 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -1.23986 21 11PY 0.00000 0.00000 0.00000 -1.23986 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 2.37787 24 12PY 0.00000 0.00000 0.00000 2.37787 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 -0.00992 0.24434 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.24454 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.24434 0.00992 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.03506 0.86339 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.86410 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.86339 0.03506 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (A1G)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.55450 0.98270 2.38351 2.38351 2.38351 1 1 Ar 1S 0.00000 -0.03702 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10203 0.00000 0.00000 0.00000 3 3S 0.00000 0.17458 0.00000 0.00000 0.00000 4 4S 0.00000 0.68037 0.00000 0.00000 0.00000 5 5S 0.00000 -2.63720 0.00000 0.00000 0.00000 6 6S 0.00000 2.80738 0.00000 0.00000 0.00000 7 7S 0.00000 -0.94247 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.58312 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.58312 10 7PZ -1.24738 0.00000 0.00000 0.58312 0.00000 11 8PX 0.00000 0.00000 0.54797 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.54797 13 8PZ 0.17160 0.00000 0.00000 0.54797 0.00000 14 9PX 0.00000 0.00000 0.20611 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.20611 16 9PZ -0.00707 0.00000 0.00000 0.20611 0.00000 17 10PX 0.00000 0.00000 -2.11697 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 -2.11697 19 10PZ -0.08483 0.00000 0.00000 -2.11697 0.00000 20 11PX 0.00000 0.00000 2.55160 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 2.55160 22 11PZ -1.23986 0.00000 0.00000 2.55160 0.00000 23 12PX 0.00000 0.00000 -1.56391 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 -1.56391 25 12PZ 2.37787 0.00000 0.00000 -1.56391 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V Eigenvalues -- 2.52364 2.52364 2.52364 2.52364 2.52364 1 1 Ar 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 -0.00000 -0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 -0.00000 -0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 Gross orbital populations: 1 1 1 Ar 1S 0.77687 2 2S 1.18754 3 3S 0.93533 4 4S 1.05326 5 5S 1.07658 6 6S 0.94994 7 7S 0.02049 8 7PX 0.01714 9 7PY 0.01714 10 7PZ 0.01714 11 8PX 1.96323 12 8PY 1.96323 13 8PZ 1.96323 14 9PX 0.02775 15 9PY 0.02775 16 9PZ 0.02775 17 10PX 0.52418 18 10PY 0.52418 19 10PZ 0.52418 20 11PX 1.02051 21 11PY 1.02051 22 11PZ 1.02051 23 12PX 0.44719 24 12PY 0.44719 25 12PZ 0.44719 26 13D 0 0.00000 27 13D+1 0.00000 28 13D-1 0.00000 29 13D+2 0.00000 30 13D-2 0.00000 31 14D 0 0.00000 32 14D+1 0.00000 33 14D-1 0.00000 34 14D+2 0.00000 35 14D-2 0.00000 Condensed to atoms (all electrons): 1 1 Ar 18.000000 Mulliken charges: 1 1 Ar -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ar -0.000000 Electronic spatial extent (au): = 26.2181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7547 YY= -11.7547 ZZ= -11.7547 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.3521 YYYY= -11.3521 ZZZZ= -11.3521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3.7840 XXZZ= -3.7840 YYZZ= -3.7840 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.254317285611D+03 KE= 5.261139683348D+02 Symmetry AG KE= 3.655522845369D+02 Symmetry B1G KE= 1.054691101310D-60 Symmetry B2G KE= 8.140817179168D-61 Symmetry B3G KE= 1.337953252401D-60 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 5.352056126598D+01 Symmetry B2U KE= 5.352056126598D+01 Symmetry B3U KE= 5.352056126598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -115.125259 153.967319 2 (A1G)--O -11.145800 24.755247 3 (T1U)--O -8.698343 23.780245 4 (T1U)--O -8.698343 23.780245 5 (T1U)--O -8.698343 23.780245 6 (A1G)--O -0.971060 4.053576 7 (T1U)--O -0.429214 2.980035 8 (T1U)--O -0.429214 2.980035 9 (T1U)--O -0.429214 2.980035 10 (A1G)--V 0.041843 0.558300 11 (T1U)--V 0.088934 0.433065 12 (T1U)--V 0.088934 0.433065 13 (T1U)--V 0.088934 0.433065 14 (T2G)--V 0.480851 1.927080 15 (T2G)--V 0.480851 1.927080 16 (T2G)--V 0.480851 1.927080 17 (EG)--V 0.480851 1.927080 18 (EG)--V 0.480851 1.927080 19 (T1U)--V 0.554497 1.864941 20 (T1U)--V 0.554497 1.864941 21 (T1U)--V 0.554497 1.864941 22 (A1G)--V 0.982703 4.548385 23 (T1U)--V 2.383513 8.181670 24 (T1U)--V 2.383513 8.181670 25 (T1U)--V 2.383513 8.181670 26 (T2G)--V 2.523642 6.220939 27 (T2G)--V 2.523642 6.220939 28 (T2G)--V 2.523642 6.220939 29 (EG)--V 2.523642 6.220939 30 (EG)--V 2.523642 6.220939 31 (A1G)--V 10.606934 41.507534 32 (T1U)--V 13.409684 20.865195 33 (T1U)--V 13.409684 20.865195 34 (T1U)--V 13.409684 20.865195 35 (A1G)--V 243.327815 625.040141 Total kinetic energy from orbitals= 5.261139683348D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Ar Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ar 1 S Cor( 2S) 2.00000 -11.14876 2 Ar 1 S Cor( 3S) 2.00000 -4.75511 3 Ar 1 S Val( 1S) 2.00000 -111.33825 4 Ar 1 S Ryd( 7S) 0.00000 152.25794 5 Ar 1 S Ryd( 4S) 0.00000 5.23636 6 Ar 1 S Ryd( 6S) 0.00000 88.63470 7 Ar 1 S Ryd( 5S) 0.00000 8.83029 8 Ar 1 px Cor( 2p) 2.00000 -7.90719 9 Ar 1 px Val( 3p) 2.00000 -1.22036 10 Ar 1 px Ryd( 4p) 0.00000 1.72561 11 Ar 1 px Ryd( 5p) 0.00000 2.09143 12 Ar 1 px Ryd( 6p) 0.00000 5.34638 13 Ar 1 px Ryd( 7p) 0.00000 7.27320 14 Ar 1 py Cor( 2p) 2.00000 -7.90719 15 Ar 1 py Val( 3p) 2.00000 -1.22036 16 Ar 1 py Ryd( 4p) 0.00000 1.72561 17 Ar 1 py Ryd( 5p) 0.00000 2.09143 18 Ar 1 py Ryd( 6p) 0.00000 5.34638 19 Ar 1 py Ryd( 7p) 0.00000 7.27320 20 Ar 1 pz Cor( 2p) 2.00000 -7.90719 21 Ar 1 pz Val( 3p) 2.00000 -1.22036 22 Ar 1 pz Ryd( 4p) 0.00000 1.72561 23 Ar 1 pz Ryd( 5p) 0.00000 2.09143 24 Ar 1 pz Ryd( 6p) 0.00000 5.34638 25 Ar 1 pz Ryd( 7p) 0.00000 7.27320 26 Ar 1 dxy Ryd( 4d) 0.00000 2.35985 27 Ar 1 dxy Ryd( 3d) 0.00000 0.64465 28 Ar 1 dxz Ryd( 4d) 0.00000 2.35985 29 Ar 1 dxz Ryd( 3d) 0.00000 0.64465 30 Ar 1 dyz Ryd( 4d) 0.00000 2.35985 31 Ar 1 dyz Ryd( 3d) 0.00000 0.64465 32 Ar 1 dx2y2 Ryd( 4d) 0.00000 2.35985 33 Ar 1 dx2y2 Ryd( 3d) 0.00000 0.64465 34 Ar 1 dz2 Ryd( 4d) 0.00000 2.35985 35 Ar 1 dz2 Ryd( 3d) 0.00000 0.64465 WARNING: Population inversion found on atom Ar 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ar 1 -0.00000 10.00000 8.00000 0.00000 18.00000 ======================================================================= * Total * -0.00000 10.00000 8.00000 0.00000 18.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ar 1 [core]3p( 6.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 18.00000 -0.00000 5 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 18.00000 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis -0.00000 ( -0.000% of 18) ================== ============================ Total non-Lewis -0.00000 ( -0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ar 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Ar 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1)Ar 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) LP ( 2)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) LP ( 3)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) LP ( 4)Ar 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Ar 1 s(100.00%) 11. (0.00000) RY*( 2)Ar 1 s(100.00%) 12. (0.00000) RY*( 3)Ar 1 s(100.00%) 13. (0.00000) RY*( 4)Ar 1 s(100.00%) 14. (0.00000) RY*( 5)Ar 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Ar 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Ar 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Ar 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Ar 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Ar 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Ar 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Ar 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Ar 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Ar 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Ar 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Ar 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(24)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(26)Ar 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. LP ( 2)Ar 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Ar 1 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 4)Ar 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ar) 1. CR ( 1)Ar 1 2.00000 -11.14876 2. CR ( 2)Ar 1 2.00000 -4.75511 3. CR ( 3)Ar 1 2.00000 -7.90719 4. CR ( 4)Ar 1 2.00000 -7.90719 5. CR ( 5)Ar 1 2.00000 -7.90719 6. LP ( 1)Ar 1 2.00000 -111.33825 7. LP ( 2)Ar 1 2.00000 -1.22036 8. LP ( 3)Ar 1 2.00000 -1.22036 9. LP ( 4)Ar 1 2.00000 -1.22036 10. RY*( 1)Ar 1 0.00000 152.25794 11. RY*( 2)Ar 1 0.00000 5.23636 12. RY*( 3)Ar 1 0.00000 88.63470 13. RY*( 4)Ar 1 0.00000 8.83029 14. RY*( 5)Ar 1 0.00000 1.72561 15. RY*( 6)Ar 1 0.00000 2.09143 16. RY*( 7)Ar 1 0.00000 5.34638 17. RY*( 8)Ar 1 0.00000 7.27320 18. RY*( 9)Ar 1 0.00000 1.72561 19. RY*( 10)Ar 1 0.00000 2.09143 20. RY*( 11)Ar 1 0.00000 5.34638 21. RY*( 12)Ar 1 0.00000 7.27320 22. RY*( 13)Ar 1 0.00000 1.72561 23. RY*( 14)Ar 1 0.00000 2.09143 24. RY*( 15)Ar 1 0.00000 5.34638 25. RY*( 16)Ar 1 0.00000 7.27320 26. RY*( 17)Ar 1 0.00000 2.35985 27. RY*( 18)Ar 1 0.00000 0.64465 28. RY*( 19)Ar 1 0.00000 2.35985 29. RY*( 20)Ar 1 0.00000 0.64465 30. RY*( 21)Ar 1 0.00000 2.35985 31. RY*( 22)Ar 1 0.00000 0.64465 32. RY*( 23)Ar 1 0.00000 2.35985 33. RY*( 24)Ar 1 0.00000 0.64465 34. RY*( 25)Ar 1 0.00000 2.35985 35. RY*( 26)Ar 1 0.00000 0.64465 ------------------------------- Total Lewis 18.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis -0.00000 ( -0.0000%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Ar1\BESSELMAN\19-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ar\\0,1\Ar\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-527.5538845 \RMSD=6.549e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O( Ar1)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 19 08:50:28 2023.