Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395581/Gau-530329.inp" -scrdir="/scratch/webmo-1704971/395581/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 530330. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- CHON singlet acyl nitrene or oxazirene (atoms only) --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 O 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.25197 B2 1.30129 B3 1.08592 A1 88.91451 A2 139.1568 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 estimate D2E/DX2 ! ! R2 R(1,3) 1.3013 estimate D2E/DX2 ! ! R3 R(1,4) 1.0859 estimate D2E/DX2 ! ! A1 A(2,1,3) 88.9145 estimate D2E/DX2 ! ! A2 A(2,1,4) 139.1568 estimate D2E/DX2 ! ! A3 A(3,1,4) 131.9287 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.251969 3 8 0 1.301055 0.000000 0.024652 4 1 0 -0.710184 0.000000 -0.821503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 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 6 0 0.000000 0.575512 0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 0.000000 4 1 0 -0.172701 1.647614 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866716 21.0526196 14.8485716 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 60.3943151196 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= 1.04D-03 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=22028802. 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) = -168.596201034 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0033 ********************************************************************** 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 -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 Alpha occ. eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 Alpha occ. eigenvalues -- -0.28741 Alpha virt. eigenvalues -- -0.13162 -0.04363 0.00353 0.03583 0.03934 Alpha virt. eigenvalues -- 0.05382 0.12215 0.14062 0.15926 0.16036 Alpha virt. eigenvalues -- 0.18862 0.19912 0.20964 0.24168 0.26221 Alpha virt. eigenvalues -- 0.32801 0.36108 0.47605 0.48715 0.55529 Alpha virt. eigenvalues -- 0.57833 0.70640 0.71351 0.73564 0.75408 Alpha virt. eigenvalues -- 0.77460 0.80235 0.97140 1.00520 1.00638 Alpha virt. eigenvalues -- 1.04975 1.07089 1.12784 1.14344 1.20574 Alpha virt. eigenvalues -- 1.26591 1.35122 1.44791 1.56809 1.60076 Alpha virt. eigenvalues -- 1.76495 1.77681 1.82384 1.97491 2.11880 Alpha virt. eigenvalues -- 2.18816 2.38631 2.49478 2.65300 2.73655 Alpha virt. eigenvalues -- 3.15276 3.17440 3.21778 3.23146 3.36859 Alpha virt. eigenvalues -- 3.54514 3.73939 3.84319 4.05842 4.50802 Alpha virt. eigenvalues -- 4.73312 4.79609 4.92014 4.94461 4.94789 Alpha virt. eigenvalues -- 5.11348 5.32422 5.76313 6.71517 6.80060 Alpha virt. eigenvalues -- 6.90661 7.08034 7.16414 24.03843 35.44229 Alpha virt. eigenvalues -- 49.85067 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.781307 0.392350 0.202478 0.404990 2 N 0.392350 6.755756 -0.011850 -0.034670 3 O 0.202478 -0.011850 8.109222 -0.038560 4 H 0.404990 -0.034670 -0.038560 0.524238 Mulliken charges: 1 1 C 0.218874 2 N -0.101586 3 O -0.261290 4 H 0.144001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362876 2 N -0.101586 3 O -0.261290 Electronic spatial extent (au): = 103.0537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= 3.1152 Z= 0.0000 Tot= 3.1196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5087 YY= -14.4872 ZZ= -17.1815 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7829 YY= 2.2386 ZZ= -0.4557 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4504 YYY= 4.4790 ZZZ= 0.0000 XYY= -1.4802 XXY= 1.8125 XXZ= 0.0000 XZZ= -1.2718 YZZ= 0.2018 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.3292 YYYY= -36.1771 ZZZZ= -16.1471 XXXY= 0.2983 XXXZ= 0.0000 YYYX= -1.8809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -15.2371 YYZZ= -10.0770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5731 N-N= 6.039431511963D+01 E-N=-5.165061304340D+02 KE= 1.680466449489D+02 Symmetry A' KE= 1.602315855592D+02 Symmetry A" KE= 7.815059389630D+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 6 -0.000347792 -0.000000000 0.000326840 2 7 -0.000021477 0.000000000 -0.000023883 3 8 0.000196103 0.000000000 -0.000188750 4 1 0.000173167 0.000000000 -0.000114208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347792 RMS 0.000169786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298431 RMS 0.000157314 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 0.82513 R2 0.00000 0.66836 R3 0.00000 0.00000 0.35288 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00289 ITU= 0 Eigenvalues --- 0.00289 0.16000 0.22000 0.35288 0.66836 Eigenvalues --- 0.82513 RFO step: Lambda=-8.23217038D-07 EMin= 2.88763623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077184 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.68D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36588 -0.00002 0.00000 -0.00003 -0.00003 2.36585 R2 2.45908 0.00019 0.00000 0.00029 0.00029 2.45937 R3 2.05210 -0.00003 0.00000 -0.00008 -0.00008 2.05202 A1 1.55185 0.00017 0.00000 0.00079 0.00079 1.55264 A2 2.42874 0.00012 0.00000 0.00092 0.00092 2.42967 A3 2.30259 -0.00030 0.00000 -0.00172 -0.00172 2.30087 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-4.116085D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3013 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9145 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 139.1568 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 131.9287 -DE/DX = -0.0003 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 7 0 -0.000000 -0.000000 1.251969 3 8 0 1.301055 0.000000 0.024652 4 1 0 -0.710184 0.000000 -0.821503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 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 6 0 -0.000000 0.575512 0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 -0.000000 4 1 0 -0.172701 1.647614 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866716 21.0526196 14.8485716 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 O,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.25196916 B2=1.301289 B3=1.0859228 A1=88.91450744 A2=139.1567955 D1=180. 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 singlet acyl nitrene o r oxazirene (atoms only)\\0,1\C,0.,0.,0.\N,0.,0.,1.251969161\O,1.30105 54739,0.,0.0246519908\H,-0.7101839988,0.,-0.8215029044\\Version=ES64L- G16RevC.01\State=1-A'\HF=-168.596201\RMSD=3.852e-09\RMSF=1.698e-04\Dip ole=-0.8969187,0.,-0.8378103\Quadrupole=0.3242177,-0.3387737,0.014556, 0.,1.4906595,0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:04:10 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-1704971/395581/Gau-530330.chk" --------------------------------------------------- CHON singlet acyl nitrene or oxazirene (atoms only) --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.251969161 O,0,1.3010554739,0.,0.0246519908 H,0,-0.7101839988,0.,-0.8215029044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3013 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.9145 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 139.1568 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 131.9287 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 6 0 0.000000 0.000000 -0.000000 2 7 0 0.000000 -0.000000 1.251969 3 8 0 1.301055 0.000000 0.024652 4 1 0 -0.710184 0.000000 -0.821503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 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 6 0 -0.000000 0.575512 -0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 0.000000 4 1 0 -0.172701 1.647614 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866716 21.0526196 14.8485716 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 60.3943151196 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= 1.04D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395581/Gau-530330.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=22028802. 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) = -168.596201034 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0033 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 0.10738589D+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=21976579. 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= 5.56D+01 5.28D+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= 6.14D+01 2.18D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 8.60D-01 2.77D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 3.56D-03 1.51D-02. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 6.42D-06 4.75D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 1.00D-08 2.40D-05. 5 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 1.17D-11 7.70D-07. 3 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 1.44D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 21.55 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 -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 Alpha occ. eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 Alpha occ. eigenvalues -- -0.28741 Alpha virt. eigenvalues -- -0.13162 -0.04363 0.00353 0.03583 0.03934 Alpha virt. eigenvalues -- 0.05382 0.12215 0.14062 0.15926 0.16036 Alpha virt. eigenvalues -- 0.18862 0.19912 0.20964 0.24168 0.26221 Alpha virt. eigenvalues -- 0.32801 0.36108 0.47605 0.48715 0.55529 Alpha virt. eigenvalues -- 0.57833 0.70640 0.71351 0.73564 0.75408 Alpha virt. eigenvalues -- 0.77460 0.80235 0.97140 1.00520 1.00638 Alpha virt. eigenvalues -- 1.04975 1.07089 1.12784 1.14344 1.20574 Alpha virt. eigenvalues -- 1.26591 1.35122 1.44791 1.56809 1.60076 Alpha virt. eigenvalues -- 1.76495 1.77681 1.82384 1.97491 2.11880 Alpha virt. eigenvalues -- 2.18816 2.38631 2.49478 2.65300 2.73655 Alpha virt. eigenvalues -- 3.15276 3.17440 3.21778 3.23146 3.36859 Alpha virt. eigenvalues -- 3.54514 3.73939 3.84319 4.05842 4.50802 Alpha virt. eigenvalues -- 4.73312 4.79609 4.92014 4.94461 4.94789 Alpha virt. eigenvalues -- 5.11348 5.32422 5.76313 6.71517 6.80060 Alpha virt. eigenvalues -- 6.90661 7.08034 7.16414 24.03843 35.44229 Alpha virt. eigenvalues -- 49.85067 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.781307 0.392350 0.202478 0.404990 2 N 0.392350 6.755755 -0.011850 -0.034670 3 O 0.202478 -0.011850 8.109222 -0.038560 4 H 0.404990 -0.034670 -0.038560 0.524238 Mulliken charges: 1 1 C 0.218875 2 N -0.101585 3 O -0.261290 4 H 0.144001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362876 2 N -0.101585 3 O -0.261290 APT charges: 1 1 C 0.471477 2 N -0.164262 3 O -0.418647 4 H 0.111433 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.582909 2 N -0.164262 3 O -0.418647 Electronic spatial extent (au): = 103.0537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= 3.1152 Z= 0.0000 Tot= 3.1196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5087 YY= -14.4872 ZZ= -17.1815 XY= -0.1427 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7829 YY= 2.2386 ZZ= -0.4557 XY= -0.1427 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4504 YYY= 4.4790 ZZZ= 0.0000 XYY= -1.4802 XXY= 1.8125 XXZ= 0.0000 XZZ= -1.2718 YZZ= 0.2018 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.3292 YYYY= -36.1771 ZZZZ= -16.1471 XXXY= 0.2983 XXXZ= 0.0000 YYYX= -1.8809 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.9717 XXZZ= -15.2371 YYZZ= -10.0770 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.5731 N-N= 6.039431511963D+01 E-N=-5.165061324602D+02 KE= 1.680466459176D+02 Symmetry A' KE= 1.602315862051D+02 Symmetry A" KE= 7.815059712505D+00 Exact polarizability: 28.125 0.058 21.776 -0.000 0.000 14.736 Approx polarizability: 67.449 1.947 31.752 -0.000 0.000 19.223 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 --- -12.5516 -8.4086 -0.0016 -0.0010 0.0008 10.0357 Low frequencies --- 496.3305 940.1016 1063.8254 Diagonal vibrational polarizability: 1.9707607 0.8945726 0.1507068 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 -- 496.3305 940.1013 1063.8254 Red. masses -- 12.2135 1.4109 1.6685 Frc consts -- 1.7727 0.7347 1.1125 IR Inten -- 10.2505 4.9494 56.9509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.42 0.00 0.00 0.00 -0.18 0.09 0.05 0.00 2 7 0.60 0.22 -0.00 0.00 0.00 0.05 -0.04 0.10 -0.00 3 8 -0.48 0.15 -0.00 -0.00 -0.00 0.03 -0.09 -0.13 -0.00 4 1 0.02 -0.39 -0.00 -0.00 0.00 0.98 0.96 0.19 -0.00 4 5 6 A' A' A' Frequencies -- 1320.5101 1699.2115 3182.2318 Red. masses -- 2.7911 6.8122 1.1125 Frc consts -- 2.8675 11.5887 6.6378 IR Inten -- 16.2493 14.4856 2.0772 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 -0.32 0.42 0.00 0.02 -0.09 0.00 2 7 0.01 -0.00 -0.00 0.33 -0.28 -0.00 -0.01 0.01 -0.00 3 8 -0.16 -0.12 -0.00 -0.07 -0.11 -0.00 0.00 0.00 -0.00 4 1 -0.92 -0.03 -0.00 0.21 0.69 -0.00 -0.17 0.98 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 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 -- 35.817829 85.725256 121.543085 X 0.985285 -0.170918 0.000000 Y 0.170918 0.985285 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.41818 1.01037 0.71262 Rotational constants (GHZ): 50.38667 21.05262 14.84857 Zero-point vibrational energy 52050.8 (Joules/Mol) 12.44043 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 714.11 1352.60 1530.61 1899.92 2444.79 (Kelvin) 4578.52 Zero-point correction= 0.019825 (Hartree/Particle) Thermal correction to Energy= 0.022972 Thermal correction to Enthalpy= 0.023916 Thermal correction to Gibbs Free Energy= -0.003947 Sum of electronic and zero-point Energies= -168.576376 Sum of electronic and thermal Energies= -168.573229 Sum of electronic and thermal Enthalpies= -168.572285 Sum of electronic and thermal Free Energies= -168.600148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.415 8.155 58.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 20.551 Vibrational 12.638 2.193 0.889 Vibration 1 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.653545D+02 1.815276 4.179827 Total V=0 0.859365D+11 10.934178 25.176875 Vib (Bot) 0.852543D-09 -9.069284 -20.882798 Vib (Bot) 1 0.332213D+00 -0.478584 -1.101980 Vib (V=0) 0.112103D+01 0.049619 0.114251 Vib (V=0) 1 0.110030D+01 0.041513 0.095587 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.691536D+04 3.839815 8.841500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347863 -0.000000000 0.000326882 2 7 -0.000021476 0.000000000 -0.000023934 3 8 0.000196150 0.000000000 -0.000188752 4 1 0.000173188 0.000000000 -0.000114196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347863 RMS 0.000169811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298440 RMS 0.000157327 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 0.66955 R2 0.14088 0.48052 R3 0.00290 0.01011 0.35375 A1 0.00588 0.09847 -0.01091 0.13297 A2 0.00146 -0.05791 0.00681 -0.05901 0.07477 A3 -0.00735 -0.04056 0.00410 -0.07396 -0.01576 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 D1 A3 0.08973 D1 -0.00000 0.02317 ITU= 0 Eigenvalues --- 0.02317 0.09265 0.15497 0.35487 0.44641 Eigenvalues --- 0.75240 Angle between quadratic step and forces= 30.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102025 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36588 -0.00002 0.00000 -0.00015 -0.00015 2.36573 R2 2.45908 0.00019 0.00000 0.00036 0.00036 2.45944 R3 2.05210 -0.00003 0.00000 -0.00008 -0.00008 2.05202 A1 1.55185 0.00017 0.00000 0.00054 0.00054 1.55239 A2 2.42874 0.00012 0.00000 0.00186 0.00186 2.43061 A3 2.30259 -0.00030 0.00000 -0.00240 -0.00240 2.30019 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-5.576892D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.252 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3013 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9145 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 139.1568 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 131.9287 -DE/DX = -0.0003 ! ! D1 D(2,1,4,3) 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 0.122735D+01 0.311961D+01 0.104059D+02 x -0.896920D+00 -0.227974D+01 -0.760440D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.837809D+00 -0.212950D+01 -0.710324D+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 0.215459D+02 0.319277D+01 0.355244D+01 aniso 0.116009D+02 0.171908D+01 0.191273D+01 xx 0.244575D+02 0.362422D+01 0.403249D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147363D+02 0.218369D+01 0.242968D+01 zx -0.313668D+01 -0.464808D+00 -0.517169D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.254440D+02 0.377041D+01 0.419514D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 7 -1.72893023 -0.00000000 -1.61498697 8 1.64426260 -0.00000000 -1.82851691 1 0.21836265 -0.00000000 2.04044568 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122735D+01 0.311961D+01 0.104059D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122735D+01 0.311961D+01 0.104059D+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 0.215459D+02 0.319277D+01 0.355244D+01 aniso 0.116009D+02 0.171908D+01 0.191273D+01 xx 0.281137D+02 0.416602D+01 0.463532D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.147363D+02 0.218369D+01 0.242968D+01 zx 0.278589D+00 0.412827D-01 0.459332D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.217877D+02 0.322861D+01 0.359231D+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 singlet acyl nitrene or oxazirene (atoms only)\\0, 1\C,0.,0.,0.\N,0.,0.,1.251969161\O,1.3010554739,0.,0.0246519908\H,-0.7 101839988,0.,-0.8215029044\\Version=ES64L-G16RevC.01\State=1-A'\HF=-16 8.596201\RMSD=2.383e-09\RMSF=1.698e-04\ZeroPoint=0.0198251\Thermal=0.0 22972\ETot=-168.573229\HTot=-168.5722848\GTot=-168.6001476\Dipole=-0.8 9692,0.,-0.8378095\DipoleDeriv=0.5954268,0.,-0.0449496,0.,0.3407344,0. ,-0.0456526,0.,0.4782684,-0.0801342,0.,-0.1401557,0.,-0.2376577,0.,-0. 0424065,0.,-0.1749945,-0.5850057,0.,0.2552331,0.,-0.2723861,0.,0.16600 28,0.,-0.3985494,0.069713,0.,-0.0701277,0.,0.1693094,0.,-0.0779436,0., 0.0952755\Polar=24.4574635,0.,14.7362541,-3.1366819,0.,25.4439617\Quad rupole=0.3242171,-0.3387737,0.0145565,0.,1.4906594,0.\PG=CS [SG(C1H1N1 O1)]\NImag=0\\0.57205131,0.,0.11143576,0.24484438,0.,0.95899607,0.0018 1461,0.,-0.02402167,0.05821248,0.,-0.03296531,0.,0.,0.00971536,-0.1404 2836,0.,-0.66183305,-0.00187308,0.,0.66954838,-0.40302546,0.,-0.089996 23,-0.06690619,0.,0.14095651,0.48251485,0.,-0.02761380,0.,0.,0.0082151 6,0.,0.,0.00679565,0.02918344,0.,-0.06744934,0.04174141,0.,-0.00271597 ,-0.04863299,0.,0.05921817,-0.17084046,0.,-0.13082648,0.00687910,0.,0. 00134493,-0.01258320,0.,-0.02229186,0.17654456,0.,-0.05085666,0.,0.,0. 01503478,0.,0.,0.01260298,0.,0.,0.02321891,-0.13359946,0.,-0.22971367, -0.01584666,0.,-0.00499936,-0.00232730,0.,0.01094714,0.15177342,0.,0.2 2376589\\0.00034786,0.,-0.00032688,0.00002148,0.,0.00002393,-0.0001961 5,0.,0.00018875,-0.00017319,0.,0.00011420\\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 1 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:04:15 2026.