Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395578/Gau-528999.inp" -scrdir="/scratch/webmo-1704971/395578/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 529000. 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 9-Aug-2026 ****************************************** %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- CHON cyanic acid (atoms only) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. C -0.13319 1.29109 0. N -0.18077 2.44356 0. H -0.86566 -0.43615 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2979 estimate D2E/DX2 ! ! R2 R(1,4) 0.9693 estimate D2E/DX2 ! ! R3 R(2,3) 1.1535 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.8507 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 183.5258 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 -0.133188 1.291088 0.000000 3 7 0 -0.180765 2.443559 0.000000 4 1 0 -0.865655 -0.436145 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153453 0.000000 4 H 0.969320 1.876124 2.960029 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133189 -1.109786 0.000000 2 6 0 0.000000 0.181302 -0.000000 3 7 0 0.047578 1.333773 -0.000000 4 1 0 0.732466 -1.545932 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5868073 10.6493803 10.4845978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2439865747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.08D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11136180. 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) = -168.697236142 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24654 -14.32263 -10.27760 -1.15889 -0.92363 Alpha occ. eigenvalues -- -0.68743 -0.52283 -0.48048 -0.38442 -0.34785 Alpha occ. eigenvalues -- -0.32514 Alpha virt. eigenvalues -- -0.04591 0.02402 0.04164 0.05081 0.05095 Alpha virt. eigenvalues -- 0.06103 0.11526 0.12664 0.14424 0.16269 Alpha virt. eigenvalues -- 0.19235 0.20385 0.22447 0.23636 0.26325 Alpha virt. eigenvalues -- 0.28250 0.44450 0.53817 0.54251 0.58966 Alpha virt. eigenvalues -- 0.63304 0.63837 0.67219 0.77687 0.79902 Alpha virt. eigenvalues -- 0.80492 0.86423 0.91606 0.94431 1.00081 Alpha virt. eigenvalues -- 1.01237 1.04385 1.09277 1.16124 1.19212 Alpha virt. eigenvalues -- 1.28682 1.45993 1.60317 1.63001 1.65105 Alpha virt. eigenvalues -- 1.84082 1.95698 1.97979 2.16736 2.19842 Alpha virt. eigenvalues -- 2.21077 2.36355 2.50799 2.76961 2.77800 Alpha virt. eigenvalues -- 2.84581 3.18419 3.21982 3.22175 3.33046 Alpha virt. eigenvalues -- 3.47680 3.72202 4.01932 4.02828 4.54488 Alpha virt. eigenvalues -- 4.79037 4.79370 4.90791 5.09568 5.10308 Alpha virt. eigenvalues -- 5.28601 5.44952 6.03291 6.71358 6.84799 Alpha virt. eigenvalues -- 6.98774 7.11028 7.19457 24.11713 35.77425 Alpha virt. eigenvalues -- 49.86260 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.867806 0.314148 -0.111509 0.266226 2 C 0.314148 4.945542 0.539354 -0.006222 3 N -0.111509 0.539354 6.763245 -0.002981 4 H 0.266226 -0.006222 -0.002981 0.425379 Mulliken charges: 1 1 O -0.336670 2 C 0.207179 3 N -0.188108 4 H 0.317600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.019070 2 C 0.207179 3 N -0.188108 Electronic spatial extent (au): = 129.4143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4513 Y= -3.7219 Z= -0.0000 Tot= 3.9949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4492 YY= -18.6400 ZZ= -17.0777 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6065 YY= -1.5844 ZZ= -0.0221 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1233 YYY= -18.8833 ZZZ= 0.0000 XYY= 4.3502 XXY= -4.5436 XXZ= -0.0000 XZZ= 0.1211 YZZ= -2.4212 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5889 YYYY= -129.7396 ZZZZ= -16.3445 XXXY= -4.1471 XXXZ= 0.0000 YYYX= -10.0285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -21.6914 XXZZ= -5.6443 YYZZ= -25.1458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9617 N-N= 5.824398657467D+01 E-N=-5.123115983597D+02 KE= 1.681337537414D+02 Symmetry A' KE= 1.604978555192D+02 Symmetry A" KE= 7.635898222265D+00 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 8 -0.000389715 -0.000163570 -0.000000000 2 6 0.000073287 0.000246509 0.000000000 3 7 -0.000012339 -0.000172695 -0.000000000 4 1 0.000328766 0.000089756 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389715 RMS 0.000180483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334053 RMS 0.000164805 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.67769 R2 0.00000 0.53516 R3 0.00000 0.00000 1.32176 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04953 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04953 ITU= 0 Eigenvalues --- 0.04953 0.04953 0.16000 0.53516 0.67769 Eigenvalues --- 1.32176 RFO step: Lambda=-3.70825480D-07 EMin= 4.95312939D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038142 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.89D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45275 0.00007 0.00000 0.00010 0.00010 2.45285 R2 1.83175 -0.00033 0.00000 -0.00062 -0.00062 1.83112 R3 2.17971 -0.00017 0.00000 -0.00013 -0.00013 2.17958 A1 1.93471 0.00012 0.00000 0.00078 0.00078 1.93549 A2 3.20313 -0.00004 0.00000 -0.00086 -0.00086 3.20227 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.854127D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2979 -DE/DX = 0.0001 ! ! R2 R(1,4) 0.9693 -DE/DX = -0.0003 ! ! R3 R(2,3) 1.1535 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 110.8507 -DE/DX = 0.0001 ! ! A2 L(1,2,3,4,-1) 183.5258 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 -0.133188 1.291088 -0.000000 3 7 0 -0.180765 2.443559 -0.000000 4 1 0 -0.865655 -0.436145 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153453 0.000000 4 H 0.969320 1.876124 2.960029 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133189 -1.109786 0.000000 2 6 0 0.000000 0.181302 -0.000000 3 7 0 0.047578 1.333773 -0.000000 4 1 0 0.732466 -1.545932 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5868073 10.6493803 10.4845978 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON cyanic acid (atoms onl y)\\0,1\O,0.,0.,0.\C,-0.133188,1.291088,0.\N,-0.180765,2.443559,0.\H,- 0.865655,-0.436145,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-168.697 2361\RMSD=1.437e-09\RMSF=1.805e-04\Dipole=-0.570986,-1.4643109,0.\Quad rupole=1.1943702,-1.177931,-0.0164392,2.2851168,0.,0.\PG=CS [SG(C1H1N1 O1)]\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:01:37 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395578/Gau-529000.chk" ----------------------------- CHON cyanic acid (atoms only) ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0. C,0,-0.133188,1.291088,0. N,0,-0.180765,2.443559,0. H,0,-0.865655,-0.436145,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2979 calculate D2E/DX2 analytically ! ! R2 R(1,4) 0.9693 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1535 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.8507 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 183.5258 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 -0.133188 1.291088 -0.000000 3 7 0 -0.180765 2.443559 -0.000000 4 1 0 -0.865655 -0.436145 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153453 0.000000 4 H 0.969320 1.876124 2.960029 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.133189 -1.109786 0.000000 2 6 0 0.000000 0.181302 -0.000000 3 7 0 0.047578 1.333773 -0.000000 4 1 0 0.732466 -1.545932 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5868073 10.6493803 10.4845978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2439865747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.08D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395578/Gau-529000.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11136180. 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) = -168.697236142 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.13368325D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11138199. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 3.13D+01 3.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 2.11D+01 1.06D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 2.41D-01 1.13D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 8.04D-04 4.89D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 2.93D-06 3.81D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 6.30D-09 2.06D-05. 5 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 8.45D-12 9.68D-07. 1 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 5.58D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 78 with 12 vectors. Isotropic polarizability for W= 0.000000 20.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24654 -14.32263 -10.27760 -1.15889 -0.92363 Alpha occ. eigenvalues -- -0.68743 -0.52283 -0.48048 -0.38442 -0.34785 Alpha occ. eigenvalues -- -0.32514 Alpha virt. eigenvalues -- -0.04591 0.02402 0.04164 0.05081 0.05095 Alpha virt. eigenvalues -- 0.06103 0.11526 0.12664 0.14424 0.16269 Alpha virt. eigenvalues -- 0.19235 0.20385 0.22447 0.23636 0.26325 Alpha virt. eigenvalues -- 0.28250 0.44450 0.53817 0.54251 0.58966 Alpha virt. eigenvalues -- 0.63304 0.63837 0.67219 0.77687 0.79902 Alpha virt. eigenvalues -- 0.80492 0.86423 0.91606 0.94431 1.00081 Alpha virt. eigenvalues -- 1.01237 1.04385 1.09277 1.16124 1.19212 Alpha virt. eigenvalues -- 1.28682 1.45993 1.60317 1.63001 1.65105 Alpha virt. eigenvalues -- 1.84082 1.95698 1.97979 2.16736 2.19842 Alpha virt. eigenvalues -- 2.21077 2.36355 2.50799 2.76961 2.77800 Alpha virt. eigenvalues -- 2.84581 3.18419 3.21982 3.22175 3.33046 Alpha virt. eigenvalues -- 3.47680 3.72202 4.01932 4.02828 4.54488 Alpha virt. eigenvalues -- 4.79037 4.79370 4.90791 5.09568 5.10308 Alpha virt. eigenvalues -- 5.28601 5.44952 6.03291 6.71358 6.84799 Alpha virt. eigenvalues -- 6.98774 7.11028 7.19457 24.11713 35.77425 Alpha virt. eigenvalues -- 49.86260 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.867806 0.314148 -0.111509 0.266226 2 C 0.314148 4.945543 0.539354 -0.006222 3 N -0.111509 0.539354 6.763245 -0.002981 4 H 0.266226 -0.006222 -0.002981 0.425379 Mulliken charges: 1 1 O -0.336670 2 C 0.207179 3 N -0.188108 4 H 0.317600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.019071 2 C 0.207179 3 N -0.188108 APT charges: 1 1 O -0.510152 2 C 0.505548 3 N -0.354634 4 H 0.359238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.150914 2 C 0.505548 3 N -0.354634 Electronic spatial extent (au): = 129.4143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4513 Y= -3.7219 Z= -0.0000 Tot= 3.9949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4492 YY= -18.6400 ZZ= -17.0777 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6065 YY= -1.5844 ZZ= -0.0221 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1233 YYY= -18.8833 ZZZ= -0.0000 XYY= 4.3502 XXY= -4.5436 XXZ= -0.0000 XZZ= 0.1211 YZZ= -2.4212 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5889 YYYY= -129.7396 ZZZZ= -16.3445 XXXY= -4.1471 XXXZ= 0.0000 YYYX= -10.0285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.6914 XXZZ= -5.6443 YYZZ= -25.1458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9617 N-N= 5.824398657467D+01 E-N=-5.123115986873D+02 KE= 1.681337538835D+02 Symmetry A' KE= 1.604978556094D+02 Symmetry A" KE= 7.635898274185D+00 Exact polarizability: 15.613 -0.305 31.511 -0.000 -0.000 14.753 Approx polarizability: 21.464 0.227 53.262 -0.000 -0.000 19.449 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0006 -0.0002 6.1590 10.9736 74.3632 Low frequencies --- 459.2733 514.0574 1092.7327 Diagonal vibrational polarizability: 0.2795793 5.6656679 0.2852370 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 459.2733 514.0571 1092.7327 Red. masses -- 5.5667 10.7693 13.6966 Frc consts -- 0.6918 1.6767 9.6359 IR Inten -- 13.9605 2.8009 72.7676 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.05 0.00 -0.00 0.00 -0.25 0.10 0.71 0.00 2 6 0.54 -0.03 -0.00 0.00 -0.00 0.80 -0.09 -0.29 -0.00 3 7 -0.27 0.01 0.00 -0.00 -0.00 -0.37 -0.02 -0.56 0.00 4 1 -0.48 -0.61 0.00 -0.00 -0.00 -0.40 -0.30 -0.00 0.00 4 5 6 A' A' A' Frequencies -- 1252.7505 2365.8033 3758.8125 Red. masses -- 1.2004 12.1196 1.0659 Frc consts -- 1.1099 39.9665 8.8728 IR Inten -- 91.8208 135.0322 157.7000 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 -0.01 -0.00 0.00 -0.13 -0.00 -0.05 0.03 0.00 2 6 0.08 -0.02 0.00 0.03 0.81 0.00 -0.00 0.00 -0.00 3 7 -0.01 -0.04 -0.00 -0.02 -0.53 -0.00 -0.00 -0.00 0.00 4 1 0.41 0.90 -0.00 -0.07 -0.21 -0.00 0.88 -0.47 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.663483 169.469129 172.132613 X 0.045813 0.998950 0.000000 Y 0.998950 -0.045813 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 32.51904 0.51109 0.50318 Rotational constants (GHZ): 677.58681 10.64938 10.48460 Zero-point vibrational energy 56484.3 (Joules/Mol) 13.50006 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 660.79 739.61 1572.20 1802.43 3403.86 (Kelvin) 5408.09 Zero-point correction= 0.021514 (Hartree/Particle) Thermal correction to Energy= 0.024856 Thermal correction to Enthalpy= 0.025800 Thermal correction to Gibbs Free Energy= -0.001608 Sum of electronic and zero-point Energies= -168.675722 Sum of electronic and thermal Energies= -168.672381 Sum of electronic and thermal Enthalpies= -168.671436 Sum of electronic and thermal Free Energies= -168.698844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.597 8.983 57.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 18.991 Vibrational 13.820 3.021 1.490 Vibration 1 0.817 1.340 0.768 Vibration 2 0.869 1.219 0.624 Q Log10(Q) Ln(Q) Total Bot 0.548946D+01 0.739530 1.702830 Total V=0 0.431661D+11 10.635143 24.488322 Vib (Bot) 0.156941D-09 -9.804262 -22.575149 Vib (Bot) 1 0.370564D+00 -0.431137 -0.992730 Vib (Bot) 2 0.315707D+00 -0.500716 -1.152941 Vib (V=0) 0.123410D+01 0.091351 0.210343 Vib (V=0) 1 0.112235D+01 0.050128 0.115423 Vib (V=0) 2 0.109133D+01 0.037956 0.087397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.315535D+04 3.499047 8.056855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000389704 -0.000163579 -0.000000000 2 6 0.000073290 0.000246543 0.000000000 3 7 -0.000012341 -0.000172709 -0.000000000 4 1 0.000328755 0.000089745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389704 RMS 0.000180485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334038 RMS 0.000164805 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53731 R2 0.00701 0.50765 R3 0.02779 -0.00802 1.19928 A1 0.07145 0.02415 -0.00211 0.17187 A2 -0.00748 -0.00212 -0.00296 -0.01486 0.10248 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.02141 ITU= 0 Eigenvalues --- 0.02141 0.09926 0.15989 0.50588 0.55303 Eigenvalues --- 1.20054 Angle between quadratic step and forces= 33.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035345 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.65D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45275 0.00007 0.00000 0.00003 0.00003 2.45278 R2 1.83175 -0.00033 0.00000 -0.00070 -0.00070 1.83105 R3 2.17971 -0.00017 0.00000 -0.00015 -0.00015 2.17956 A1 1.93471 0.00012 0.00000 0.00078 0.00078 1.93549 A2 3.20313 -0.00004 0.00000 -0.00032 -0.00032 3.20281 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.858254D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2979 -DE/DX = 0.0001 ! ! R2 R(1,4) 0.9693 -DE/DX = -0.0003 ! ! R3 R(2,3) 1.1535 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 110.8507 -DE/DX = 0.0001 ! ! A2 L(1,2,3,4,-1) 183.5258 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157170D+01 0.399485D+01 0.133254D+02 x -0.570986D+00 -0.145130D+01 -0.484102D+01 y -0.146431D+01 -0.372191D+01 -0.124149D+02 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.206256D+02 0.305640D+01 0.340070D+01 aniso 0.163536D+02 0.242335D+01 0.269635D+01 xx 0.156133D+02 0.231365D+01 0.257428D+01 yx 0.305497D+00 0.452700D-01 0.503697D-01 yy 0.315109D+02 0.466944D+01 0.519545D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.147525D+02 0.218610D+01 0.243236D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.00000000 6 -1.04427247 0.40719842 -2.18166658 7 -1.85945396 0.72506625 -4.17805657 1 -1.14098284 0.44490918 1.36217428 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157170D+01 0.399485D+01 0.133254D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157170D+01 0.399485D+01 0.133254D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.206256D+02 0.305640D+01 0.340070D+01 aniso 0.163536D+02 0.242335D+01 0.269635D+01 xx 0.171415D+02 0.254010D+01 0.282624D+01 yx -0.931533D+00 -0.138039D+00 -0.153589D+00 yy 0.151157D+02 0.223992D+01 0.249225D+01 zx 0.480375D+01 0.711842D+00 0.792031D+00 zy -0.187315D+01 -0.277572D+00 -0.308840D+00 zz 0.296195D+02 0.438916D+01 0.488360D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON cyanic acid (atoms only)\\0,1\O,0.,0.,0.\C,-0.1331 88,1.291088,0.\N,-0.180765,2.443559,0.\H,-0.865655,-0.436145,0.\\Versi on=ES64L-G16RevC.01\State=1-A'\HF=-168.6972361\RMSD=5.793e-10\RMSF=1.8 05e-04\ZeroPoint=0.0215137\Thermal=0.0248555\ETot=-168.6723806\HTot=-1 68.6714364\GTot=-168.6988439\Dipole=-0.570986,-1.4643106,0.\DipoleDeri v=-0.0427152,-0.0084067,0.,-0.0449763,-1.2552998,0.,0.,0.,-0.2324401,0 .0859231,-0.0542706,0.,-0.0627632,1.2465492,0.,0.,0.,0.1841724,-0.3374 489,-0.0124135,0.,0.0260064,-0.3821111,0.,0.,0.,-0.3443427,0.294241,0. 0750907,0.,0.0817331,0.3908618,0.,0.,0.,0.3926104\Polar=15.6132954,0.3 05497,31.5109397,0.,0.,14.7525068\Quadrupole=1.1943701,-1.1779308,-0.0 164393,2.2851167,0.,0.\PG=CS [SG(C1H1N1O1)]\NImag=0\\0.46958203,0.1473 9321,0.60897403,0.,0.,0.01551684,-0.07944052,0.05274150,0.,0.11555343, 0.00920486,-0.46446330,0.,-0.05786375,1.68109463,0.,0.,-0.03617944,0., 0.,0.08567232,0.02244304,0.00323688,0.,-0.04512450,0.04309309,0.,0.023 76455,-0.00321685,-0.03220548,0.,0.04650587,-1.16975090,0.,-0.04989450 ,1.19716833,0.,0.,0.01937905,0.,0.,-0.04595280,0.,0.,0.02466039,-0.412 58454,-0.20337158,0.,0.00901159,0.00556580,0.,-0.00108309,0.00660547,0 .,0.40465605,-0.15338122,-0.11230525,0.,-0.04138362,-0.04688043,0.,0.0 0356453,0.00478805,0.,0.19120031,0.15439764,0.,0.,0.00128355,0.,0.,-0. 00354008,0.,0.,0.00191336,0.,0.,0.00034317\\0.00038970,0.00016358,0.,- 0.00007329,-0.00024654,0.,0.00001234,0.00017271,0.,-0.00032876,-0.0000 8975,0.\\\@ The archive entry for this job was punched. HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 19.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:01:57 2026.