Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395580/Gau-529696.inp" -scrdir="/scratch/webmo-1704971/395580/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 529697. 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 isofulminic acid (atoms only) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. N 0.04871 1.33162 0. C 0.27911 2.47842 0. H -0.94401 -0.22863 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 estimate D2E/DX2 ! ! R2 R(1,4) 0.9713 estimate D2E/DX2 ! ! R3 R(2,3) 1.1697 estimate D2E/DX2 ! ! A1 A(2,1,4) 105.709 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 189.265 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 7 0 0.048710 1.331623 0.000000 3 6 0 0.279110 2.478424 0.000000 4 1 0 -0.944014 -0.228627 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332514 0.000000 3 C 2.494091 1.169717 0.000000 4 H 0.971305 1.849292 2.970548 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 0.048709 -1.089240 -0.000000 2 7 0 -0.000000 0.242383 0.000000 3 6 0 -0.230399 1.389184 0.000000 4 1 0 0.992723 -1.317868 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714591 11.1113528 10.9121183 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 58.8544923709 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= 6.45D-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=22028794. 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) = -168.603705049 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 Alpha occ. eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 Alpha occ. eigenvalues -- -0.32944 Alpha virt. eigenvalues -- -0.03898 -0.00281 0.01565 0.05401 0.07318 Alpha virt. eigenvalues -- 0.08248 0.08504 0.08965 0.12548 0.14733 Alpha virt. eigenvalues -- 0.18612 0.20190 0.21638 0.22525 0.24228 Alpha virt. eigenvalues -- 0.33547 0.40423 0.48821 0.56360 0.56411 Alpha virt. eigenvalues -- 0.64069 0.65486 0.73111 0.75454 0.78922 Alpha virt. eigenvalues -- 0.83192 0.85942 0.88508 0.93445 0.95381 Alpha virt. eigenvalues -- 0.97845 1.02053 1.07177 1.12741 1.15477 Alpha virt. eigenvalues -- 1.27533 1.34778 1.40569 1.42567 1.52337 Alpha virt. eigenvalues -- 1.64285 1.70671 1.99184 2.06040 2.27491 Alpha virt. eigenvalues -- 2.31866 2.44774 2.50533 2.76891 2.78720 Alpha virt. eigenvalues -- 2.85634 3.24611 3.24895 3.36552 3.41164 Alpha virt. eigenvalues -- 3.49259 3.69363 3.88961 3.91568 4.67905 Alpha virt. eigenvalues -- 4.70472 4.72968 4.88863 5.08371 5.08732 Alpha virt. eigenvalues -- 5.36623 5.60591 5.86888 6.70368 6.84365 Alpha virt. eigenvalues -- 6.86278 6.98826 7.18549 24.05509 35.55601 Alpha virt. eigenvalues -- 49.86034 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.766442 0.160053 -0.045769 0.254163 2 N 0.160053 6.372662 0.419715 -0.006351 3 C -0.045769 0.419715 5.857710 -0.006307 4 H 0.254163 -0.006351 -0.006307 0.452174 Mulliken charges: 1 1 O -0.134890 2 N 0.053920 3 C -0.225351 4 H 0.306320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.171430 2 N 0.053920 3 C -0.225351 Electronic spatial extent (au): = 126.6641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0173 Y= -2.9427 Z= 0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8643 YY= -20.1563 ZZ= -17.4688 XY= -2.1093 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6322 YY= -2.6599 ZZ= 0.0277 XY= -2.1093 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3652 YYY= -22.7530 ZZZ= -0.0000 XYY= 5.9660 XXY= -6.8807 XXZ= 0.0000 XZZ= 0.7296 YZZ= -3.4584 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9616 YYYY= -153.4999 ZZZZ= -17.0923 XXXY= 5.6128 XXXZ= -0.0000 YYYX= 6.3317 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -23.3134 XXZZ= -6.2572 YYZZ= -27.0048 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.8816 N-N= 5.885449237095D+01 E-N=-5.131150628160D+02 KE= 1.680540990159D+02 Symmetry A' KE= 1.600553745750D+02 Symmetry A" KE= 7.998724440941D+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 0.000059472 0.000077509 0.000000000 2 7 -0.000007977 -0.000056498 -0.000000000 3 6 -0.000005707 -0.000025231 -0.000000000 4 1 -0.000045788 0.000004220 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077509 RMS 0.000036037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082226 RMS 0.000041002 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 0.58916 R2 0.00000 0.53111 R3 0.00000 0.00000 1.21640 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04738 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04738 ITU= 0 Eigenvalues --- 0.04738 0.04738 0.16000 0.53111 0.58916 Eigenvalues --- 1.21640 RFO step: Lambda=-2.03486209D-08 EMin= 4.73798959D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013629 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51809 -0.00008 0.00000 -0.00014 -0.00014 2.51795 R2 1.83550 0.00004 0.00000 0.00008 0.00008 1.83558 R3 2.21044 -0.00003 0.00000 -0.00002 -0.00002 2.21042 A1 1.84497 -0.00003 0.00000 -0.00017 -0.00017 1.84480 A2 3.30330 -0.00000 0.00000 -0.00002 -0.00002 3.30327 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.017431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = -0.0001 ! ! R2 R(1,4) 0.9713 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.709 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 189.265 -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 7 0 0.048710 1.331623 0.000000 3 6 0 0.279110 2.478424 0.000000 4 1 0 -0.944014 -0.228627 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332514 0.000000 3 C 2.494091 1.169717 0.000000 4 H 0.971305 1.849292 2.970548 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 0.048709 -1.089240 -0.000000 2 7 0 -0.000000 0.242383 0.000000 3 6 0 -0.230399 1.389184 0.000000 4 1 0 0.992723 -1.317868 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714591 11.1113528 10.9121183 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 isofulminic acid (atom s only)\\0,1\O,0.,0.,0.\N,0.04871,1.331623,0.\C,0.27911,2.478424,0.\H, -0.944014,-0.228627,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-168.60 3705\RMSD=1.408e-09\RMSF=3.604e-05\Dipole=-0.7936806,-1.1577309,0.\Qua drupole=1.9569425,-1.9775385,0.020596,1.5682168,0.,0.\PG=CS [SG(C1H1N1 O1)]\\@ The archive entry for this job was punched. HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:03:30 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-1704971/395580/Gau-529697.chk" ---------------------------------- CHON isofulminic acid (atoms only) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0. N,0,0.04871,1.331623,0. C,0,0.27911,2.478424,0. H,0,-0.944014,-0.228627,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 calculate D2E/DX2 analytically ! ! R2 R(1,4) 0.9713 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1697 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 105.709 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 189.265 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 7 0 0.048710 1.331623 -0.000000 3 6 0 0.279110 2.478424 0.000000 4 1 0 -0.944014 -0.228627 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332514 0.000000 3 C 2.494091 1.169717 0.000000 4 H 0.971305 1.849292 2.970548 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 0.048709 -1.089240 -0.000000 2 7 0 -0.000000 0.242383 0.000000 3 6 0 -0.230399 1.389184 -0.000000 4 1 0 0.992723 -1.317868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5714591 11.1113528 10.9121183 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 58.8544923709 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= 6.45D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395580/Gau-529697.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=22028794. 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) = -168.603705049 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -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 0.15026484D+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=21976578. 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 3.19D+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= 1.54D+01 1.01D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 1.52D-01 1.06D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 1.46D-03 8.91D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 6.42D-06 6.17D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 8.56D-09 1.74D-05. 6 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 9.92D-12 6.00D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 1.82D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 23.11 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 -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 Alpha occ. eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 Alpha occ. eigenvalues -- -0.32944 Alpha virt. eigenvalues -- -0.03898 -0.00281 0.01565 0.05401 0.07318 Alpha virt. eigenvalues -- 0.08248 0.08504 0.08965 0.12548 0.14733 Alpha virt. eigenvalues -- 0.18612 0.20190 0.21638 0.22525 0.24228 Alpha virt. eigenvalues -- 0.33547 0.40423 0.48821 0.56360 0.56411 Alpha virt. eigenvalues -- 0.64069 0.65486 0.73111 0.75454 0.78922 Alpha virt. eigenvalues -- 0.83192 0.85942 0.88508 0.93445 0.95381 Alpha virt. eigenvalues -- 0.97845 1.02053 1.07177 1.12741 1.15477 Alpha virt. eigenvalues -- 1.27533 1.34778 1.40569 1.42567 1.52337 Alpha virt. eigenvalues -- 1.64285 1.70671 1.99184 2.06040 2.27491 Alpha virt. eigenvalues -- 2.31866 2.44774 2.50533 2.76891 2.78720 Alpha virt. eigenvalues -- 2.85634 3.24611 3.24895 3.36552 3.41164 Alpha virt. eigenvalues -- 3.49259 3.69363 3.88961 3.91568 4.67905 Alpha virt. eigenvalues -- 4.70472 4.72968 4.88863 5.08371 5.08732 Alpha virt. eigenvalues -- 5.36623 5.60591 5.86888 6.70368 6.84365 Alpha virt. eigenvalues -- 6.86278 6.98826 7.18549 24.05509 35.55601 Alpha virt. eigenvalues -- 49.86034 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.766442 0.160053 -0.045769 0.254163 2 N 0.160053 6.372662 0.419715 -0.006351 3 C -0.045769 0.419715 5.857710 -0.006307 4 H 0.254163 -0.006351 -0.006307 0.452174 Mulliken charges: 1 1 O -0.134890 2 N 0.053920 3 C -0.225350 4 H 0.306320 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.171430 2 N 0.053920 3 C -0.225350 APT charges: 1 1 O -0.294055 2 N -0.136972 3 C 0.108395 4 H 0.322632 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.028577 2 N -0.136972 3 C 0.108395 Electronic spatial extent (au): = 126.6641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0173 Y= -2.9427 Z= 0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8643 YY= -20.1563 ZZ= -17.4688 XY= -2.1093 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6322 YY= -2.6599 ZZ= 0.0277 XY= -2.1093 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3652 YYY= -22.7530 ZZZ= 0.0000 XYY= 5.9660 XXY= -6.8807 XXZ= 0.0000 XZZ= 0.7296 YZZ= -3.4584 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9616 YYYY= -153.4999 ZZZZ= -17.0923 XXXY= 5.6128 XXXZ= -0.0000 YYYX= 6.3317 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -23.3134 XXZZ= -6.2572 YYZZ= -27.0048 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.8816 N-N= 5.885449237095D+01 E-N=-5.131150631519D+02 KE= 1.680540991686D+02 Symmetry A' KE= 1.600553746964D+02 Symmetry A" KE= 7.998724472266D+00 Exact polarizability: 18.449 -3.883 34.287 0.000 0.000 16.604 Approx polarizability: 26.132 -6.897 55.076 0.000 0.000 22.385 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 --- -26.8012 0.0007 0.0008 0.0009 5.5465 6.9629 Low frequencies --- 252.5509 308.5705 978.4354 Diagonal vibrational polarizability: 0.7163685 3.7335547 3.5399026 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 -- 252.5509 308.5699 978.4354 Red. masses -- 7.9904 5.9042 13.7633 Frc consts -- 0.3003 0.3312 7.7631 IR Inten -- 4.3799 12.5246 52.1847 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 0.04 -0.00 0.00 -0.00 -0.15 -0.02 0.71 -0.00 2 7 0.59 0.08 0.00 -0.00 -0.00 0.51 -0.05 -0.34 0.00 3 6 -0.38 -0.10 -0.00 0.00 0.00 -0.33 0.10 -0.56 -0.00 4 1 -0.36 -0.56 -0.00 0.00 0.00 -0.78 -0.19 0.09 -0.00 4 5 6 A' A' A' Frequencies -- 1416.3385 2210.4541 3726.3983 Red. masses -- 1.1307 11.9891 1.0673 Frc consts -- 1.3364 34.5143 8.7324 IR Inten -- 58.1440 24.4668 113.6316 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 -0.03 0.00 0.02 -0.10 -0.00 -0.06 0.02 -0.00 2 7 0.05 0.00 -0.00 -0.12 0.68 0.00 -0.00 -0.00 0.00 3 6 0.01 -0.04 0.00 0.12 -0.63 -0.00 -0.00 -0.00 -0.00 4 1 0.19 0.98 0.00 -0.03 -0.30 -0.00 0.97 -0.24 -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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 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 -- 2.965537 162.423176 165.388713 X -0.135113 0.990830 0.000000 Y 0.990830 0.135113 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 29.20683 0.53326 0.52370 Rotational constants (GHZ): 608.57146 11.11135 10.91212 Zero-point vibrational energy 53190.4 (Joules/Mol) 12.71282 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 363.36 443.96 1407.75 2037.80 3180.35 (Kelvin) 5361.46 Zero-point correction= 0.020259 (Hartree/Particle) Thermal correction to Energy= 0.024031 Thermal correction to Enthalpy= 0.024976 Thermal correction to Gibbs Free Energy= -0.003257 Sum of electronic and zero-point Energies= -168.583446 Sum of electronic and thermal Energies= -168.579674 Sum of electronic and thermal Enthalpies= -168.578729 Sum of electronic and thermal Free Energies= -168.606962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.080 9.884 59.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 19.016 Vibrational 13.302 3.923 3.202 Vibration 1 0.664 1.758 1.713 Vibration 2 0.698 1.657 1.370 Q Log10(Q) Ln(Q) Total Bot 0.314939D+02 1.498227 3.449795 Total V=0 0.655827D+11 10.816789 24.906578 Vib (Bot) 0.889217D-09 -9.050992 -20.840679 Vib (Bot) 1 0.771863D+00 -0.112460 -0.258949 Vib (Bot) 2 0.613311D+00 -0.212319 -0.488883 Vib (V=0) 0.185170D+01 0.267570 0.616104 Vib (V=0) 1 0.141966D+01 0.152184 0.350416 Vib (V=0) 2 0.129130D+01 0.111026 0.255647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.319502D+04 3.504474 8.069350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000059478 0.000077506 0.000000000 2 7 -0.000007977 -0.000056496 -0.000000000 3 6 -0.000005707 -0.000025228 -0.000000000 4 1 -0.000045794 0.000004218 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077506 RMS 0.000036037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082221 RMS 0.000041002 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 0.42977 R2 0.00249 0.49838 R3 -0.01030 -0.00271 1.06226 A1 0.08536 0.01095 0.00067 0.23253 A2 -0.00949 0.00145 -0.02031 -0.00412 0.03358 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.00591 ITU= 0 Eigenvalues --- 0.00591 0.03291 0.20040 0.46073 0.49964 Eigenvalues --- 1.06284 Angle between quadratic step and forces= 27.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012169 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51809 -0.00008 0.00000 -0.00018 -0.00018 2.51790 R2 1.83550 0.00004 0.00000 0.00009 0.00009 1.83559 R3 2.21044 -0.00003 0.00000 -0.00003 -0.00003 2.21042 A1 1.84497 -0.00003 0.00000 -0.00006 -0.00006 1.84491 A2 3.30330 -0.00000 0.00000 -0.00011 -0.00011 3.30319 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.070993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = -0.0001 ! ! R2 R(1,4) 0.9713 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1697 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.709 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 189.265 -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 0.140366D+01 0.356776D+01 0.119008D+02 x -0.793681D+00 -0.201733D+01 -0.672910D+01 y -0.115773D+01 -0.294266D+01 -0.981565D+01 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 0.231133D+02 0.342504D+01 0.381088D+01 aniso 0.181298D+02 0.268656D+01 0.298920D+01 xx 0.184490D+02 0.273385D+01 0.304182D+01 yx 0.388260D+01 0.575342D+00 0.640154D+00 yy 0.342870D+02 0.508081D+01 0.565316D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.166041D+02 0.246047D+01 0.273764D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 0.00000000 -0.00000000 7 -1.11094790 0.76160865 -2.12755796 6 -1.82543983 1.25142751 -4.16118543 1 -1.01208534 0.69383357 1.36504128 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140366D+01 0.356776D+01 0.119008D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140366D+01 0.356776D+01 0.119008D+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 0.231133D+02 0.342504D+01 0.381088D+01 aniso 0.181298D+02 0.268656D+01 0.298920D+01 xx 0.188403D+02 0.279184D+01 0.310634D+01 yx -0.153300D+01 -0.227168D+00 -0.252758D+00 yy 0.176550D+02 0.261621D+01 0.291092D+01 zx 0.493754D+01 0.731667D+00 0.814090D+00 zy -0.338492D+01 -0.501593D+00 -0.558098D+00 zz 0.328447D+02 0.486709D+01 0.541536D+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 isofulminic acid (atoms only)\\0,1\O,0.,0.,0.\N,0. 04871,1.331623,0.\C,0.27911,2.478424,0.\H,-0.944014,-0.228627,0.\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-168.603705\RMSD=3.359e-10\RMSF=3.6 04e-05\ZeroPoint=0.0202592\Thermal=0.0240314\ETot=-168.5796737\HTot=-1 68.5787295\GTot=-168.6069623\Dipole=-0.7936806,-1.1577309,0.\DipoleDer iv=0.0447643,-0.2017675,0.,-0.2059382,-0.7863507,0.,0.,0.,-0.1405787,- 0.2039797,-0.0742108,0.,-0.1099987,-0.1200505,0.,0.,0.,-0.0868858,-0.1 211842,0.1726653,0.,0.2290709,0.6107347,0.,0.,0.,-0.1643647,0.2803996, 0.103313,0.,0.086866,0.2956665,0.,0.,0.,0.3918291\Polar=18.448956,3.88 26008,34.2869775,0.,0.,16.6040913\Quadrupole=1.9569424,-1.9775384,0.02 0596,1.5682167,0.,0.\PG=CS [SG(C1H1N1O1)]\NImag=0\\0.53581761,0.111131 09,0.43420234,0.,0.,0.00363617,-0.06080300,-0.00456763,0.,0.10129282,- 0.04789916,-0.39207341,0.,0.24390286,1.47055006,0.,0.,-0.01066915,0.,0 .,0.03114188,0.00554426,0.00517759,0.,-0.04950505,-0.20138184,0.,0.044 28381,-0.01199783,0.00947736,0.,-0.18617306,-1.03445762,0.,0.19533288, 1.02486509,0.,0.,0.00582655,0.,0.,-0.01703807,0.,0.,0.00933482,-0.4805 5888,-0.11174105,0.,0.00901523,0.00537814,0.,-0.00032303,0.00283802,0. ,0.47186668,-0.05123410,-0.05160629,0.,-0.05316216,-0.04401903,0.,0.00 087137,0.00011517,0.,0.10352489,0.09551015,0.,0.,0.00120644,0.,0.,-0.0 0343465,0.,0.,0.00187670,0.,0.,0.00035151\\-0.00005948,-0.00007751,0., 0.00000798,0.00005650,0.,0.00000571,0.00002523,0.,0.00004579,-0.000004 22,0.\\\@ The archive entry for this job was punched. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 7.7 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 17:03:35 2026.