Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395536/Gau-441795.inp" -scrdir="/scratch/webmo-1704971/395536/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 441796. 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 6-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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. C 1.49992 -0.01531 0. N 2.68546 -0.0274 0. H -0.33988 0.99347 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.05 estimate D2E/DX2 ! ! R3 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 180.0 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 1.499922 -0.015305 0.000000 3 7 0 2.685460 -0.027403 0.000000 4 1 0 -0.339881 0.993469 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.500000 0.000000 3 N 2.685600 1.185600 0.000000 4 H 1.050000 2.098214 3.192940 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 0.044998 -1.247691 0.000000 2 6 0 0.044998 0.252309 0.000000 3 7 0 0.044998 1.437909 0.000000 4 1 0 -0.944952 -1.597691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 551.0034640 8.8388631 8.6993140 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 53.4193876011 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= 6.00D-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) = -168.664226376 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0068 ********************************************************************** 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 -- -19.24755 -14.35351 -10.30139 -1.07764 -0.92638 Alpha occ. eigenvalues -- -0.62067 -0.48905 -0.43518 -0.40272 -0.36082 Alpha occ. eigenvalues -- -0.33985 Alpha virt. eigenvalues -- -0.07390 0.00150 0.01430 0.01578 0.04926 Alpha virt. eigenvalues -- 0.06137 0.06340 0.10354 0.13414 0.16168 Alpha virt. eigenvalues -- 0.18413 0.19867 0.23035 0.23363 0.25000 Alpha virt. eigenvalues -- 0.26612 0.42614 0.52462 0.53113 0.59835 Alpha virt. eigenvalues -- 0.60603 0.63169 0.65584 0.77510 0.80553 Alpha virt. eigenvalues -- 0.80847 0.81806 0.84096 0.86660 0.98461 Alpha virt. eigenvalues -- 1.01853 1.06206 1.10582 1.15767 1.19646 Alpha virt. eigenvalues -- 1.23653 1.37324 1.50426 1.55513 1.60810 Alpha virt. eigenvalues -- 1.72526 1.88905 1.92134 1.94770 2.10200 Alpha virt. eigenvalues -- 2.18899 2.33234 2.45330 2.68453 2.73903 Alpha virt. eigenvalues -- 2.80284 3.18527 3.20459 3.23587 3.26288 Alpha virt. eigenvalues -- 3.43635 3.67368 3.93283 3.93399 4.51657 Alpha virt. eigenvalues -- 4.76347 4.76503 4.89325 5.04858 5.05070 Alpha virt. eigenvalues -- 5.12590 5.31408 5.60314 6.70901 6.85861 Alpha virt. eigenvalues -- 6.89319 7.00403 7.23247 23.90326 35.67289 Alpha virt. eigenvalues -- 49.80755 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.924644 0.307346 -0.084398 0.237407 2 C 0.307346 5.055951 0.454479 0.002927 3 N -0.084398 0.454479 6.743905 -0.000907 4 H 0.237407 0.002927 -0.000907 0.441794 Mulliken charges: 1 1 O -0.384999 2 C 0.179298 3 N -0.113079 4 H 0.318780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.066219 2 C 0.179298 3 N -0.113079 Electronic spatial extent (au): = 148.4046 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7714 Y= -2.9786 Z= 0.0000 Tot= 3.4656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0787 YY= -19.0476 ZZ= -17.5588 XY= 3.1538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1496 YY= -1.8192 ZZ= -0.3304 XY= 3.1538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6871 YYY= -17.7311 ZZZ= 0.0000 XYY= -6.0008 XXY= -5.5526 XXZ= 0.0000 XZZ= -0.3057 YZZ= -1.8740 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5759 YYYY= -153.0152 ZZZZ= -17.1444 XXXY= 0.8144 XXXZ= 0.0000 YYYX= 6.5197 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5156 XXZZ= -5.9711 YYZZ= -29.3612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7312 N-N= 5.341938760111D+01 E-N=-5.023315692598D+02 KE= 1.675306352331D+02 Symmetry A' KE= 1.599111324265D+02 Symmetry A" KE= 7.619502806518D+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 0.078635549 0.041550848 -0.000000000 2 6 -0.037425385 0.012818363 -0.000000000 3 7 -0.070608641 -0.001980526 -0.000000000 4 1 0.029398477 -0.052388685 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.078635549 RMS 0.038808655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108138963 RMS 0.058691219 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32377 R2 0.00000 0.39877 R3 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.04528 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.04528 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.16000 0.32377 0.39877 Eigenvalues --- 1.12405 RFO step: Lambda=-4.63442035D-02 EMin= 4.52788136D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.13829030 RMS(Int)= 0.02177021 Iteration 2 RMS(Cart)= 0.02012347 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.14D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.10814 0.00000 -0.25107 -0.25107 2.58352 R2 1.98421 -0.05908 0.00000 -0.11406 -0.11406 1.87015 R3 2.24046 -0.07058 0.00000 -0.05182 -0.05182 2.18864 A1 1.91063 -0.02154 0.00000 -0.08972 -0.08972 1.82092 A2 3.14159 0.00605 0.00000 0.05675 0.05675 3.19834 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.108139 0.000450 NO RMS Force 0.058691 0.000300 NO Maximum Displacement 0.238309 0.001800 NO RMS Displacement 0.155746 0.001200 NO Predicted change in Energy=-2.479886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.056096 -0.009282 0.000000 2 6 0 1.422773 0.026359 0.000000 3 7 0 2.580405 -0.009166 0.000000 4 1 0 -0.213773 0.942851 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.367142 0.000000 3 N 2.524309 1.158176 0.000000 4 H 0.989640 1.875698 2.951909 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 0.152180 -1.154877 -0.000000 2 6 0 0.000000 0.203769 -0.000000 3 7 0 -0.063428 1.360207 -0.000000 4 1 0 -0.773440 -1.505042 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 595.9839613 10.0798333 9.9121891 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 56.7340681651 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= 5.30D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395536/Gau-441796.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999121 0.000000 -0.000000 -0.041908 Ang= -4.80 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') 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. 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) = -168.692768163 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0045 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 0.050016966 0.023061044 -0.000000000 2 6 -0.035519676 -0.006240940 0.000000000 3 7 -0.013553278 0.000652548 0.000000000 4 1 -0.000944012 -0.017472652 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050016966 RMS 0.020050784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049201924 RMS 0.022329808 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-02 DEPred=-2.48D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23819 R2 -0.02611 0.39987 R3 -0.02764 0.00560 1.13684 A1 0.03445 0.03115 0.04306 0.19312 A2 -0.00802 -0.00691 -0.00950 -0.00694 0.04673 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04598 0.16513 0.25696 0.40696 Eigenvalues --- 1.13972 RFO step: Lambda=-5.79795631D-03 EMin= 4.52788136D-02 Quartic linear search produced a step of 0.34390. Iteration 1 RMS(Cart)= 0.07038637 RMS(Int)= 0.00342276 Iteration 2 RMS(Cart)= 0.00419427 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58352 -0.04920 -0.08634 -0.08578 -0.17212 2.41140 R2 1.87015 -0.01655 -0.03923 -0.00754 -0.04677 1.82338 R3 2.18864 -0.01357 -0.01782 -0.00063 -0.01845 2.17019 A1 1.82092 0.01061 -0.03085 0.14671 0.11586 1.93678 A2 3.19834 -0.00052 0.01952 -0.10855 -0.08903 3.10931 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.049202 0.000450 NO RMS Force 0.022330 0.000300 NO Maximum Displacement 0.117220 0.001800 NO RMS Displacement 0.071436 0.001200 NO Predicted change in Energy=-6.464627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.118126 0.020264 0.000000 2 6 0 1.393921 -0.005661 0.000000 3 7 0 2.542252 0.008075 -0.000000 4 1 0 -0.208798 0.928083 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.276058 0.000000 3 N 2.424156 1.148413 0.000000 4 H 0.964891 1.854881 2.900808 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 0.373128 -1.039897 0.000000 2 6 0 0.000000 0.180389 -0.000000 3 7 0 -0.371073 1.267200 -0.000000 4 1 0 -0.387515 -1.633561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 647.9948897 10.9096665 10.7290321 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 58.8592090660 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= 4.94D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395536/Gau-441796.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993577 -0.000000 -0.000000 -0.113162 Ang= -13.00 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') 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. 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) = -168.696240274 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0028 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 -0.021694213 -0.006287087 0.000000000 2 6 0.010892518 0.007187416 -0.000000000 3 7 0.012934992 -0.004304099 0.000000000 4 1 -0.002133297 0.003403770 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021694213 RMS 0.008575392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023764020 RMS 0.011847230 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-03 DEPred=-6.46D-03 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9393D-01 Trust test= 5.37D-01 RLast= 2.31D-01 DXMaxT set to 6.94D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43608 R2 0.02766 0.41058 R3 0.05291 0.02354 1.16516 A1 0.05897 0.03836 0.05143 0.18611 A2 0.02774 0.00591 0.00790 -0.00431 0.05052 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04783 0.16834 0.39307 0.46599 Eigenvalues --- 1.17322 RFO step: Lambda=-8.92819120D-04 EMin= 4.52788136D-02 Quartic linear search produced a step of -0.27326. Iteration 1 RMS(Cart)= 0.07530398 RMS(Int)= 0.00431359 Iteration 2 RMS(Cart)= 0.00438327 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.94D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41140 0.02376 0.04703 -0.00958 0.03746 2.44886 R2 1.82338 0.00393 0.01278 -0.01058 0.00220 1.82558 R3 2.17019 0.01288 0.00504 0.00278 0.00782 2.17800 A1 1.93678 0.00156 -0.03166 0.03829 0.00663 1.94340 A2 3.10931 0.00968 0.02433 0.11628 0.14061 3.24992 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023764 0.000450 NO RMS Force 0.011847 0.000300 NO Maximum Displacement 0.114090 0.001800 NO RMS Displacement 0.074357 0.001200 NO Predicted change in Energy=-1.335616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.119790 0.023696 0.000000 2 6 0 1.415297 0.054712 -0.000000 3 7 0 2.563746 -0.042434 -0.000000 4 1 0 -0.253331 0.914787 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.295879 0.000000 3 N 2.444850 1.152550 0.000000 4 H 0.966056 1.877245 2.975264 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 0.008929 -1.114297 -0.000000 2 6 0 -0.000000 0.181551 0.000000 3 7 0 0.116709 1.328177 0.000000 4 1 0 -0.888394 -1.472174 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 688.0424597 10.6785127 10.5153136 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 58.3241811030 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= 5.11D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395536/Gau-441796.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.984859 -0.000000 0.000000 0.173360 Ang= 19.97 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') 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. 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) = -168.697109631 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0033 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 -0.001208946 -0.000771504 0.000000000 2 6 -0.000281029 -0.003804470 0.000000000 3 7 0.002413694 0.002003701 -0.000000000 4 1 -0.000923720 0.002572273 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804470 RMS 0.001681277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004791695 RMS 0.002576859 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.69D-04 DEPred=-1.34D-03 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.1670D+00 4.3766D-01 Trust test= 6.51D-01 RLast= 1.46D-01 DXMaxT set to 6.94D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44193 R2 0.03563 0.42352 R3 0.04574 0.03545 1.15593 A1 0.04884 0.04082 0.03993 0.16912 A2 0.03103 -0.01151 -0.00317 -0.01093 0.09550 A3 -0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.08943 0.15824 0.39858 0.47693 Eigenvalues --- 1.16284 RFO step: Lambda=-1.90558794D-04 EMin= 4.52788136D-02 Quartic linear search produced a step of -0.20440. Iteration 1 RMS(Cart)= 0.02834865 RMS(Int)= 0.00071995 Iteration 2 RMS(Cart)= 0.00074733 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44886 0.00209 -0.00766 0.01662 0.00896 2.45782 R2 1.82558 0.00273 -0.00045 0.00539 0.00494 1.83052 R3 2.17800 0.00224 -0.00160 0.00319 0.00159 2.17959 A1 1.94340 -0.00026 -0.00135 -0.00795 -0.00930 1.93410 A2 3.24992 -0.00479 -0.02874 -0.02665 -0.05539 3.19453 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004792 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.047116 0.001800 NO RMS Displacement 0.028459 0.001200 NO Predicted change in Energy=-1.470178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.110700 0.020533 0.000000 2 6 0 1.411289 0.029780 0.000000 3 7 0 2.563469 -0.023058 0.000000 4 1 0 -0.239956 0.923506 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.300622 0.000000 3 N 2.453156 1.153391 0.000000 4 H 0.968670 1.877594 2.958915 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 0.154887 -1.108822 -0.000000 2 6 0 -0.000000 0.182544 0.000000 3 7 0 -0.076568 1.333391 0.000000 4 1 0 -0.703121 -1.558427 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 676.6241581 10.6263266 10.4620214 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 58.1923543874 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-1704971/395536/Gau-441796.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997711 0.000000 -0.000000 -0.067627 Ang= -7.76 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') 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. 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) = -168.697226179 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0034 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 0.002615051 -0.000706053 0.000000000 2 6 -0.002420810 0.000810610 -0.000000000 3 7 -0.000220510 -0.000385233 0.000000000 4 1 0.000026270 0.000280676 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615051 RMS 0.001085162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638231 RMS 0.001144490 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-04 DEPred=-1.47D-04 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.1670D+00 1.7134D-01 Trust test= 7.93D-01 RLast= 5.71D-02 DXMaxT set to 6.94D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53785 R2 0.04460 0.41300 R3 0.07207 0.02840 1.14683 A1 0.05375 0.04245 0.03978 0.16064 A2 -0.00130 -0.00699 -0.00363 -0.01287 0.10327 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.10024 0.15022 0.40099 0.55108 Eigenvalues --- 1.15907 RFO step: Lambda=-8.17908442D-06 EMin= 4.52788136D-02 Quartic linear search produced a step of -0.18627. Iteration 1 RMS(Cart)= 0.00417449 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.82D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45782 -0.00264 -0.00167 -0.00340 -0.00507 2.45275 R2 1.83052 0.00025 -0.00092 0.00215 0.00123 1.83175 R3 2.17959 -0.00020 -0.00030 0.00041 0.00012 2.17971 A1 1.93410 -0.00023 0.00173 -0.00112 0.00061 1.93471 A2 3.19453 0.00086 0.01032 -0.00172 0.00860 3.20313 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002638 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.007107 0.001800 NO RMS Displacement 0.004177 0.001200 NO Predicted change in Energy=-1.037918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.113016 0.020295 0.000000 2 6 0 1.410888 0.033541 -0.000000 3 7 0 2.562821 -0.025643 -0.000000 4 1 0 -0.241224 0.922568 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153452 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 0.133188 -1.109786 0.000000 2 6 0 -0.000000 0.181302 0.000000 3 7 0 -0.047577 1.333773 0.000000 4 1 0 -0.732467 -1.545931 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5865809 10.6493829 10.4846002 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 58.2439924534 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-1704971/395536/Gau-441796.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999949 0.000000 0.000000 0.010132 Ang= 1.16 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 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0034 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 -0.000127013 0.000403376 -0.000000000 2 6 0.000238302 -0.000095789 0.000000000 3 7 -0.000170328 0.000028253 -0.000000000 4 1 0.000059038 -0.000335840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403376 RMS 0.000180483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334246 RMS 0.000164798 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.96D-06 DEPred=-1.04D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.1670D+00 3.0232D-02 Trust test= 9.60D-01 RLast= 1.01D-02 DXMaxT set to 6.94D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53624 R2 0.00156 0.43774 R3 0.05025 0.03271 1.13581 A1 0.06896 0.03461 0.03700 0.15999 A2 -0.00439 0.00366 0.00324 -0.01748 0.10314 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.09687 0.14941 0.43961 0.54352 Eigenvalues --- 1.14352 RFO step: Lambda=-3.82216022D-07 EMin= 4.52788136D-02 Quartic linear search produced a step of -0.04793. Iteration 1 RMS(Cart)= 0.00046205 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45275 0.00007 0.00024 -0.00023 0.00002 2.45277 R2 1.83175 -0.00033 -0.00006 -0.00077 -0.00083 1.83092 R3 2.17971 -0.00017 -0.00001 -0.00015 -0.00016 2.17955 A1 1.93471 0.00012 -0.00003 0.00099 0.00096 1.93567 A2 3.20313 -0.00004 -0.00041 0.00020 -0.00021 3.20292 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 0.000746 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-2.165760D-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 0.113016 0.020295 0.000000 2 6 0 1.410888 0.033541 -0.000000 3 7 0 2.562821 -0.025643 -0.000000 4 1 0 -0.241224 0.922568 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153452 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 0.133188 -1.109786 -0.000000 2 6 0 -0.000000 0.181302 -0.000000 3 7 0 -0.047577 1.333773 0.000000 4 1 0 -0.732467 -1.545931 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5865809 10.6493829 10.4846002 ********************************************************************** 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 0.91607 0.94431 1.00081 Alpha virt. eigenvalues -- 1.01237 1.04385 1.09277 1.16124 1.19212 Alpha virt. eigenvalues -- 1.28682 1.45993 1.60318 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 35.77426 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 -0.019071 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= -18.8832 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= 5.824399245344D+01 E-N=-5.123116107929D+02 KE= 1.681337545676D+02 Symmetry A' KE= 1.604978561635D+02 Symmetry A" KE= 7.635898404102D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON cyanic acid\\0,1\O,0.1 130159611,0.0202953367,0.\C,1.4108879135,0.0335405225,0.\N,2.562820991 3,-0.0256425481,0.\H,-0.2412235459,0.922567899,0.\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-168.6972361\RMSD=7.214e-09\RMSF=1.805e-04\Dipole= -1.4052457,0.7039293,0.\Quadrupole=-1.5783997,1.5948389,-0.0164391,-2. 0276467,0.,0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 31.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:44:44 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-1704971/395536/Gau-441796.chk" ---------------- CHON cyanic acid ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.1130159611,0.0202953367,0. C,0,1.4108879135,0.0335405225,0. N,0,2.5628209913,-0.0256425481,0. H,0,-0.2412235459,0.922567899,0. 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 0.113016 0.020295 0.000000 2 6 0 1.410888 0.033541 -0.000000 3 7 0 2.562821 -0.025643 -0.000000 4 1 0 -0.241224 0.922568 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153452 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 0.133188 -1.109786 -0.000000 2 6 0 -0.000000 0.181302 0.000000 3 7 0 -0.047577 1.333773 0.000000 4 1 0 -0.732467 -1.545931 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5865809 10.6493829 10.4846002 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 58.2439924534 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-1704971/395536/Gau-441796.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=0.21D-08 -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 0.13368332D+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= 6.66D-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 0.91607 0.94431 1.00081 Alpha virt. eigenvalues -- 1.01237 1.04385 1.09277 1.16124 1.19212 Alpha virt. eigenvalues -- 1.28682 1.45993 1.60318 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 APT charges: 1 1 O -0.510152 2 C 0.505549 3 N -0.354635 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 0.505549 3 N -0.354635 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= -18.8832 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= 5.824399245344D+01 E-N=-5.123116115211D+02 KE= 1.681337549332D+02 Symmetry A' KE= 1.604978564639D+02 Symmetry A" KE= 7.635898469338D+00 Exact polarizability: 15.613 0.306 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 --- -0.0007 -0.0007 -0.0005 6.1441 10.9674 74.3781 Low frequencies --- 459.2730 514.0569 1092.7331 Diagonal vibrational polarizability: 0.2795801 5.6656592 0.2852372 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 -- 459.2729 514.0566 1092.7331 Red. masses -- 5.5667 10.7693 13.6966 Frc consts -- 0.6918 1.6767 9.6359 IR Inten -- 13.9604 2.8009 72.7674 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 -- 1252.7512 2365.8049 3758.8100 Red. masses -- 1.2004 12.1196 1.0659 Frc consts -- 1.1099 39.9665 8.8728 IR Inten -- 91.8211 135.0324 157.6998 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 -- 2.663484 169.469088 172.132572 X -0.045812 0.998950 0.000000 Y 0.998950 0.045812 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 32.51903 0.51109 0.50318 Rotational constants (GHZ): 677.58658 10.64938 10.48460 Zero-point vibrational energy 56484.2 (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 3403.87 (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 0.548947D+01 0.739530 1.702832 Total V=0 0.431661D+11 10.635143 24.488322 Vib (Bot) 0.156942D-09 -9.804262 -22.575147 Vib (Bot) 1 0.370564D+00 -0.431137 -0.992729 Vib (Bot) 2 0.315707D+00 -0.500715 -1.152940 Vib (V=0) 0.123410D+01 0.091351 0.210344 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 8.056854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000126979 0.000403334 -0.000000000 2 6 0.000238208 -0.000095761 0.000000000 3 7 -0.000170262 0.000028242 -0.000000000 4 1 0.000059032 -0.000335815 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403334 RMS 0.000180453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334219 RMS 0.000164773 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 1.19929 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 --- 1.20055 Angle between quadratic step and forces= 33.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035346 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 4. 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 0.000614 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.858757D-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 0.399486D+01 0.133254D+02 x -0.140525D+01 -0.357178D+01 -0.119142D+02 y 0.703928D+00 0.178921D+01 0.596815D+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 0.206256D+02 0.305640D+01 0.340070D+01 aniso 0.163536D+02 0.242335D+01 0.269635D+01 xx 0.313188D+02 0.464096D+01 0.516377D+01 yx -0.176386D+01 -0.261377D+00 -0.290821D+00 yy 0.158054D+02 0.234213D+01 0.260597D+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 0.05819895 0.11618207 -0.17377382 6 0.56020477 1.11833203 -2.35544048 7 0.95208095 1.90063111 -4.35183051 1 0.60669617 1.21114242 1.18840045 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157170D+01 0.399486D+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 0.399486D+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 0.153046D+02 0.226790D+01 0.252338D+01 yx 0.110210D+01 0.163314D+00 0.181711D+00 yy 0.169526D+02 0.251212D+01 0.279511D+01 zx -0.230927D+01 -0.342198D+00 -0.380747D+00 zy -0.460997D+01 -0.683128D+00 -0.760082D+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\06-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON cyanic acid\\0,1\O,0.1130159611,0.0202953367,0.\C, 1.4108879135,0.0335405225,0.\N,2.5628209913,-0.0256425481,0.\H,-0.2412 235459,0.922567899,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-168.697 2361\RMSD=2.148e-09\RMSF=1.805e-04\ZeroPoint=0.0215137\Thermal=0.02485 55\ETot=-168.6723806\HTot=-168.6714364\GTot=-168.6988439\Dipole=-1.405 2463,0.7039284,0.\DipoleDeriv=-1.2400191,0.1561537,0.,0.1195838,-0.057 9955,0.,0.,0.,-0.2324403,1.2474025,-0.0450876,0.,-0.05358,0.0850707,0. ,0.,0.,0.1841729,-0.3829816,-0.0217785,0.,0.0166413,-0.3365796,0.,0.,0 .,-0.3443431,0.3755982,-0.0892876,0.,-0.0826451,0.3095043,0.,0.,0.,0.3 926105\Polar=31.3187803,-1.7638574,15.8054474,0.,0.,14.7525042\Quadrup ole=-1.5783999,1.594839,-0.0164391,-2.0276472,0.,0.\PG=CS [SG(C1H1N1O1 )]\NImag=0\\0.58064386,-0.15770575,0.49791186,0.,0.,0.01551688,-0.4668 7507,0.02677091,0.,1.67836756,-0.01676573,-0.07702899,0.,-0.08725381,0 .11828234,0.,0.,-0.03617942,0.,0.,0.08567216,-0.03174019,0.00824813,0. ,-1.16838735,0.05779653,0.,1.19632597,0.00179439,0.02197773,0.,0.06120 933,-0.04648965,0.,-0.05898562,0.02460854,0.,0.,0.01937907,0.,0.,-0.04 595264,0.,0.,0.02466021,-0.08202860,0.12268672,0.,-0.04310514,0.046223 00,0.,0.00380158,-0.00401811,0.,0.12133217,0.17267708,-0.44286060,0.,- 0.00072643,0.00523630,0.,-0.00705905,-0.00009662,0.,-0.16489161,0.4377 2093,0.,0.,0.00128348,0.,0.,-0.00354009,0.,0.,0.00191336,0.,0.,0.00034 325\\0.00012698,-0.00040333,0.,-0.00023821,0.00009576,0.,0.00017026,-0 .00002824,0.,-0.00005903,0.00033581,0.\\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. 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 Thu Aug 6 21:45:04 2026.