Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386016/Gau-1151949.inp" -scrdir="/scratch/webmo-1704971/386016/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1151950. 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 18-Jun-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; ---- CON2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 N 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.3447 B2 1.36732 B3 1.20301 A1 59.44192 A2 149.44192 D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3447 estimate D2E/DX2 ! ! R2 R(1,3) 1.3447 estimate D2E/DX2 ! ! R3 R(1,4) 1.203 estimate D2E/DX2 ! ! R4 R(2,3) 1.3673 estimate D2E/DX2 ! ! A1 A(2,1,4) 149.4419 estimate D2E/DX2 ! ! A2 A(3,1,4) 149.4419 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.344696 3 7 0 1.177417 0.000000 0.649536 4 8 0 -0.611622 0.000000 -1.035925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.344696 0.000000 3 N 1.344696 1.367318 0.000000 4 O 1.203005 2.457934 2.457934 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.235253 2 7 0 0.000000 0.683659 -0.922684 3 7 0 -0.000000 -0.683659 -0.922684 4 8 0 -0.000000 0.000000 1.438258 --------------------------------------------------------------------- Rotational constants (GHZ): 38.6086637 8.7748687 7.1498670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.2474400513 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 108 RedAO= T EigKep= 4.79D-04 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -222.776309757 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16514 -14.47521 -14.47496 -10.36055 -1.21166 Alpha occ. eigenvalues -- -1.08825 -0.74298 -0.62127 -0.54842 -0.50743 Alpha occ. eigenvalues -- -0.45346 -0.44363 -0.38363 -0.30498 Alpha virt. eigenvalues -- -0.17593 -0.01784 0.00157 0.03125 0.04701 Alpha virt. eigenvalues -- 0.04708 0.10889 0.11026 0.11168 0.11806 Alpha virt. eigenvalues -- 0.13417 0.14167 0.16755 0.20252 0.22846 Alpha virt. eigenvalues -- 0.23041 0.25642 0.26146 0.27577 0.29120 Alpha virt. eigenvalues -- 0.30154 0.48192 0.50391 0.52865 0.61301 Alpha virt. eigenvalues -- 0.64477 0.64875 0.69250 0.71286 0.75257 Alpha virt. eigenvalues -- 0.75907 0.77259 0.78824 0.85065 0.87132 Alpha virt. eigenvalues -- 0.89897 1.01930 1.07101 1.07962 1.08232 Alpha virt. eigenvalues -- 1.12776 1.14344 1.24260 1.29461 1.47974 Alpha virt. eigenvalues -- 1.49709 1.51783 1.55769 1.60481 1.74411 Alpha virt. eigenvalues -- 1.74904 1.78072 1.81966 1.86734 2.07855 Alpha virt. eigenvalues -- 2.19310 2.38647 2.54197 2.71082 2.99207 Alpha virt. eigenvalues -- 3.14485 3.22027 3.22287 3.29240 3.36282 Alpha virt. eigenvalues -- 3.65814 3.71666 3.72164 3.78539 4.22187 Alpha virt. eigenvalues -- 4.51723 4.68040 4.74452 4.74568 4.74979 Alpha virt. eigenvalues -- 4.79379 4.81403 4.87532 4.98231 5.00148 Alpha virt. eigenvalues -- 5.02894 5.21114 5.21613 5.30944 5.96897 Alpha virt. eigenvalues -- 6.75441 6.76790 7.06410 7.16398 7.19189 Alpha virt. eigenvalues -- 24.01780 35.29712 35.42494 49.94507 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.657954 0.261931 0.261931 0.430814 2 N 0.261931 6.540900 0.236429 -0.037042 3 N 0.261931 0.236429 6.540900 -0.037042 4 O 0.430814 -0.037042 -0.037042 8.026201 Mulliken charges: 1 1 C 0.387369 2 N -0.002219 3 N -0.002219 4 O -0.382931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.387369 2 N -0.002219 3 N -0.002219 4 O -0.382931 Electronic spatial extent (au): = 177.3195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.5025 Tot= 1.5025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8170 YY= -22.3839 ZZ= -26.5400 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0966 YY= 0.5297 ZZ= -3.6263 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.0971 XYY= 0.0000 XXY= -0.0000 XXZ= 0.3488 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.5912 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.2045 YYYY= -52.2642 ZZZZ= -157.2931 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.9650 XXZZ= -27.0771 YYZZ= -37.1530 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.724744005128D+01 E-N=-7.164282578576D+02 KE= 2.220521290126D+02 Symmetry A1 KE= 1.572827525040D+02 Symmetry A2 KE= 1.785853484045D-19 Symmetry B1 KE= 7.126841404624D+00 Symmetry B2 KE= 5.764253510400D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039634816 0.000000000 -0.067130865 2 7 0.041421273 -0.000000000 0.006969801 3 7 -0.013905180 -0.000000000 0.039635160 4 8 0.012118723 0.000000000 0.020525903 ------------------------------------------------------------------- Cartesian Forces: Max 0.067130865 RMS 0.029117932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040885314 RMS 0.024725200 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 R4 A1 R1 0.56165 R2 0.00000 0.56165 R3 0.00000 0.00000 1.03327 R4 0.00000 0.00000 0.00000 0.51495 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.25000 D1 0.00000 0.02423 ITU= 0 Eigenvalues --- 0.02423 0.25000 0.48545 0.55275 0.56165 Eigenvalues --- 1.03327 RFO step: Lambda=-7.88997778D-03 EMin= 2.42334483D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03627242 RMS(Int)= 0.00068285 Iteration 2 RMS(Cart)= 0.00034510 RMS(Int)= 0.00045019 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045019 ClnCor: largest displacement from symmetrization is 3.46D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54111 0.02776 0.00000 0.05187 0.05203 2.59314 R2 2.54111 0.02776 0.00000 0.05187 0.05203 2.59314 R3 2.27335 -0.02384 0.00000 -0.02289 -0.02289 2.25046 R4 2.58386 -0.04089 0.00000 -0.08491 -0.08526 2.49860 A1 2.60825 0.01579 0.00000 0.03145 0.03066 2.63892 A2 2.60825 0.01579 0.00000 0.03145 0.03066 2.63892 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040885 0.000450 NO RMS Force 0.024725 0.000300 NO Maximum Displacement 0.055197 0.001800 NO RMS Displacement 0.036226 0.001200 NO Predicted change in Energy=-3.990386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012864 0.000000 -0.021788 2 7 0 0.029209 -0.000000 1.349799 3 7 0 1.167776 0.000000 0.677576 4 8 0 -0.618326 0.000000 -1.047280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.372232 0.000000 3 N 1.372232 1.322202 0.000000 4 O 1.190890 2.483000 2.483000 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.260987 2 7 0 -0.000000 0.661101 -0.941496 3 7 0 -0.000000 -0.661101 -0.941496 4 8 0 0.000000 0.000000 1.451877 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2884324 8.5139597 7.0584571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.2025825366 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 108 RedAO= T EigKep= 4.04D-04 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386016/Gau-1151950.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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) 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=32428385. 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) = -222.781384285 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 6 -0.011616308 0.000000000 -0.019674945 2 7 0.012036190 -0.000000000 0.000471538 3 7 -0.005401028 -0.000000000 0.010766667 4 8 0.004981146 0.000000000 0.008436740 ------------------------------------------------------------------- Cartesian Forces: Max 0.019674945 RMS 0.008699698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011940929 RMS 0.007150629 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= -5.07D-03 DEPred=-3.99D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6851D-01 Trust test= 1.27D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.53049 R2 -0.03116 0.53049 R3 0.03667 0.03667 0.99599 R4 0.05736 0.05736 -0.06209 0.41436 A1 0.01485 0.01485 -0.00565 -0.01644 0.26669 A2 0.01485 0.01485 -0.00565 -0.01644 0.01669 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.26669 D1 -0.00000 0.02423 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02423 0.25000 0.37001 0.54854 0.56165 Eigenvalues --- 1.00460 RFO step: Lambda=-2.93131353D-05 EMin= 2.42334483D-02 Quartic linear search produced a step of 0.35869. Iteration 1 RMS(Cart)= 0.01220556 RMS(Int)= 0.00021431 Iteration 2 RMS(Cart)= 0.00004521 RMS(Int)= 0.00020457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020457 ClnCor: largest displacement from symmetrization is 1.01D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59314 0.00659 0.01866 -0.00250 0.01624 2.60938 R2 2.59314 0.00659 0.01866 -0.00250 0.01624 2.60938 R3 2.25046 -0.00980 -0.00821 -0.00451 -0.01272 2.23774 R4 2.49860 -0.01194 -0.03058 -0.00163 -0.03237 2.46623 A1 2.63892 0.00403 0.01100 -0.00017 0.01047 2.64939 A2 2.63892 0.00403 0.01100 -0.00017 0.01047 2.64939 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011941 0.000450 NO RMS Force 0.007151 0.000300 NO Maximum Displacement 0.019252 0.001800 NO RMS Displacement 0.012200 0.001200 NO Predicted change in Energy=-4.274410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017387 0.000000 -0.029449 2 7 0 0.039397 -0.000000 1.350207 3 7 0 1.163212 0.000000 0.686693 4 8 0 -0.619427 0.000000 -1.049145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.380823 0.000000 3 N 1.380823 1.305071 0.000000 4 O 1.184159 2.488159 2.488159 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.270124 2 7 0 0.000000 0.652536 -0.946786 3 7 0 -0.000000 -0.652536 -0.946786 4 8 0 0.000000 0.000000 1.454283 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3794437 8.4499252 7.0452012 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.3301884566 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 108 RedAO= T EigKep= 3.77D-04 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386016/Gau-1151950.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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -222.781777944 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686839 0.000000000 -0.001163323 2 7 -0.001502249 -0.000000000 0.001864142 3 7 0.002357883 -0.000000000 -0.000414924 4 8 -0.000168795 0.000000000 -0.000285894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357883 RMS 0.001056679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716307 RMS 0.000851273 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-04 DEPred=-4.27D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 6.1976D-01 1.3269D-01 Trust test= 9.21D-01 RLast= 4.42D-02 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.51820 R2 -0.04345 0.51820 R3 0.04449 0.04449 0.99836 R4 0.05417 0.05417 -0.03839 0.47461 A1 0.01026 0.01026 -0.00562 -0.02583 0.26608 A2 0.01026 0.01026 -0.00562 -0.02583 0.01608 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.26608 D1 -0.00000 0.02423 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02423 0.25000 0.40323 0.55086 0.56165 Eigenvalues --- 1.00617 RFO step: Lambda=-7.97711211D-06 EMin= 2.42334483D-02 Quartic linear search produced a step of -0.03599. Iteration 1 RMS(Cart)= 0.00097665 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000180 ClnCor: largest displacement from symmetrization is 1.49D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60938 0.00099 -0.00058 0.00230 0.00172 2.61109 R2 2.60938 0.00099 -0.00058 0.00230 0.00172 2.61109 R3 2.23774 0.00033 0.00046 -0.00017 0.00029 2.23803 R4 2.46623 0.00172 0.00117 0.00203 0.00320 2.46942 A1 2.64939 -0.00017 -0.00038 0.00003 -0.00034 2.64905 A2 2.64939 -0.00017 -0.00038 0.00003 -0.00034 2.64905 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-4.561148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017514 0.000000 -0.029663 2 7 0 0.038835 -0.000000 1.350918 3 7 0 1.164107 0.000000 0.686545 4 8 0 -0.619632 0.000000 -1.049493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.381731 0.000000 3 N 1.381731 1.306763 0.000000 4 O 1.184314 2.489087 2.489087 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.270368 2 7 0 0.000000 0.653381 -0.947119 3 7 0 -0.000000 -0.653381 -0.947119 4 8 0 0.000000 0.000000 1.454682 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2698168 8.4445920 7.0384604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.2716457312 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 108 RedAO= T EigKep= 3.79D-04 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386016/Gau-1151950.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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -222.781783547 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353951 0.000000000 -0.000599499 2 7 -0.000253290 -0.000000000 0.000495349 3 7 0.000556076 -0.000000000 0.000017490 4 8 0.000051165 0.000000000 0.000086660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599499 RMS 0.000304666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337575 RMS 0.000218674 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.60D-06 DEPred=-4.56D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-03 DXNew= 6.1976D-01 1.2156D-02 Trust test= 1.23D+00 RLast= 4.05D-03 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46852 R2 -0.09314 0.46852 R3 0.05223 0.05223 1.00743 R4 -0.00021 -0.00021 -0.01479 0.43436 A1 0.00938 0.00938 -0.00887 -0.03240 0.26767 A2 0.00938 0.00938 -0.00887 -0.03240 0.01767 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 D1 A2 0.26767 D1 -0.00000 0.02423 ITU= 1 1 1 0 Eigenvalues --- 0.02423 0.25000 0.37058 0.44721 0.56165 Eigenvalues --- 1.01519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.64531741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32785 -0.32785 Iteration 1 RMS(Cart)= 0.00034942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.08D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00034 0.00056 0.00036 0.00092 2.61202 R2 2.61109 0.00034 0.00056 0.00036 0.00092 2.61202 R3 2.23803 -0.00010 0.00010 -0.00028 -0.00018 2.23784 R4 2.46942 0.00031 0.00105 -0.00033 0.00072 2.47014 A1 2.64905 0.00000 -0.00011 0.00015 0.00003 2.64908 A2 2.64905 0.00000 -0.00011 0.00015 0.00003 2.64908 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000219 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-4.322669D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3817 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.1843 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3068 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 151.7791 -DE/DX = 0.0 ! ! A2 A(3,1,4) 151.7791 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017514 0.000000 -0.029663 2 7 0 0.038835 -0.000000 1.350918 3 7 0 1.164107 0.000000 0.686545 4 8 0 -0.619632 0.000000 -1.049493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.381731 0.000000 3 N 1.381731 1.306763 0.000000 4 O 1.184314 2.489087 2.489087 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.270368 2 7 0 -0.000000 0.653381 -0.947119 3 7 0 -0.000000 -0.653381 -0.947119 4 8 0 0.000000 0.000000 1.454682 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2698168 8.4445920 7.0384604 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17709 -14.46422 -14.46387 -10.36380 -1.21179 Alpha occ. eigenvalues -- -1.10787 -0.71353 -0.63622 -0.54639 -0.51495 Alpha occ. eigenvalues -- -0.45300 -0.44400 -0.39971 -0.29410 Alpha virt. eigenvalues -- -0.15222 -0.02535 -0.00054 0.03824 0.04639 Alpha virt. eigenvalues -- 0.04732 0.10164 0.10914 0.11722 0.13252 Alpha virt. eigenvalues -- 0.13919 0.14492 0.15618 0.19266 0.22692 Alpha virt. eigenvalues -- 0.23512 0.25375 0.25612 0.27430 0.29125 Alpha virt. eigenvalues -- 0.31719 0.49717 0.50422 0.52995 0.61715 Alpha virt. eigenvalues -- 0.63850 0.65251 0.69691 0.71180 0.75081 Alpha virt. eigenvalues -- 0.76316 0.76738 0.79183 0.84904 0.85638 Alpha virt. eigenvalues -- 0.90587 1.01507 1.07175 1.07273 1.07407 Alpha virt. eigenvalues -- 1.13231 1.13401 1.24476 1.26844 1.49048 Alpha virt. eigenvalues -- 1.52195 1.53407 1.59029 1.61114 1.73525 Alpha virt. eigenvalues -- 1.76600 1.78906 1.83123 1.88658 2.06157 Alpha virt. eigenvalues -- 2.21035 2.36975 2.54220 2.69904 2.95235 Alpha virt. eigenvalues -- 3.14961 3.20364 3.23853 3.29893 3.34282 Alpha virt. eigenvalues -- 3.69881 3.70394 3.76299 3.80417 4.21626 Alpha virt. eigenvalues -- 4.55692 4.66323 4.69221 4.73940 4.76110 Alpha virt. eigenvalues -- 4.79330 4.85140 4.85928 4.91474 5.00440 Alpha virt. eigenvalues -- 5.03264 5.14066 5.20841 5.50820 5.97697 Alpha virt. eigenvalues -- 6.74057 6.75369 7.06383 7.16317 7.18262 Alpha virt. eigenvalues -- 23.99571 35.34738 35.41515 49.94679 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.653588 0.268992 0.268992 0.416928 2 N 0.268992 6.560244 0.234970 -0.038611 3 N 0.268992 0.234970 6.560244 -0.038611 4 O 0.416928 -0.038611 -0.038611 8.000603 Mulliken charges: 1 1 C 0.391499 2 N -0.025595 3 N -0.025595 4 O -0.340309 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391499 2 N -0.025595 3 N -0.025595 4 O -0.340309 Electronic spatial extent (au): = 179.2794 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.1252 Tot= 1.1252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7705 YY= -22.6232 ZZ= -26.2958 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1260 YY= 0.2733 ZZ= -3.3993 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.4342 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5981 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.0740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0962 YYYY= -50.1891 ZZZZ= -161.3454 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.6336 XXZZ= -27.6497 YYZZ= -37.8092 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.727164573115D+01 E-N=-7.164896216608D+02 KE= 2.220779938516D+02 Symmetry A1 KE= 1.574040447646D+02 Symmetry A2 KE= 1.744479460680D-31 Symmetry B1 KE= 7.139619227162D+00 Symmetry B2 KE= 5.753432985982D+01 B after Tr= -0.000641 -0.000000 -0.001086 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 N,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.38173112 B2=1.30676268 B3=1.18431382 A1=61.77914282 A2=151.77914282 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1N2O1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CON2\\0,1\C,-0.0175136131,0., -0.0296634152\N,0.0388346363,0.,1.3509182645\N,1.1641065882,0.,0.68654 50736\O,-0.6196323951,0.,-1.0494929122\\Version=ES64L-G16RevC.01\State =1-A1\HF=-222.7817835\RMSD=9.924e-09\RMSF=3.047e-04\Dipole=0.225072,0. ,0.3812122\Quadrupole=-0.5025957,2.3241114,-1.8215157,0.,-1.1954064,0. \PG=C02V [C2(C1O1),SGV(N2)]\\@ The archive entry for this job was punched. TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 32.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:56:54 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-1704971/386016/Gau-1151950.chk" ---- CON2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0175136131,0.,-0.0296634152 N,0,0.0388346363,0.,1.3509182645 N,0,1.1641065882,0.,0.6865450736 O,0,-0.6196323951,0.,-1.0494929122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3068 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 151.7791 calculate D2E/DX2 analytically ! ! A2 A(3,1,4) 151.7791 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017514 0.000000 -0.029663 2 7 0 0.038835 -0.000000 1.350918 3 7 0 1.164107 0.000000 0.686545 4 8 0 -0.619632 0.000000 -1.049493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.381731 0.000000 3 N 1.381731 1.306763 0.000000 4 O 1.184314 2.489087 2.489087 0.000000 Stoichiometry CN2O Framework group C2V[C2(CO),SGV(N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.270368 2 7 0 -0.000000 0.653381 -0.947119 3 7 0 -0.000000 -0.653381 -0.947119 4 8 0 -0.000000 0.000000 1.454682 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2698168 8.4445920 7.0384604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.2716457312 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 108 RedAO= T EigKep= 3.79D-04 NBF= 45 12 20 31 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 20 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386016/Gau-1151950.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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32428385. 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) = -222.781783547 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 108 NOA= 14 NOB= 14 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.21271770D+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=32376233. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.10D-14 8.33D-09 XBig12= 2.94D+01 3.74D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.10D-14 8.33D-09 XBig12= 2.07D+01 1.43D+00. 12 vectors produced by pass 2 Test12= 1.10D-14 8.33D-09 XBig12= 3.39D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 1.10D-14 8.33D-09 XBig12= 5.91D-03 2.42D-02. 12 vectors produced by pass 4 Test12= 1.10D-14 8.33D-09 XBig12= 3.38D-05 1.54D-03. 12 vectors produced by pass 5 Test12= 1.10D-14 8.33D-09 XBig12= 1.08D-07 8.21D-05. 8 vectors produced by pass 6 Test12= 1.10D-14 8.33D-09 XBig12= 1.27D-10 3.63D-06. 4 vectors produced by pass 7 Test12= 1.10D-14 8.33D-09 XBig12= 2.68D-13 1.72D-07. 1 vectors produced by pass 8 Test12= 1.10D-14 8.33D-09 XBig12= 5.85D-16 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 85 with 12 vectors. Isotropic polarizability for W= 0.000000 24.49 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17709 -14.46422 -14.46387 -10.36380 -1.21179 Alpha occ. eigenvalues -- -1.10787 -0.71353 -0.63622 -0.54639 -0.51495 Alpha occ. eigenvalues -- -0.45300 -0.44400 -0.39971 -0.29410 Alpha virt. eigenvalues -- -0.15222 -0.02535 -0.00054 0.03824 0.04639 Alpha virt. eigenvalues -- 0.04732 0.10164 0.10914 0.11722 0.13252 Alpha virt. eigenvalues -- 0.13919 0.14492 0.15618 0.19266 0.22692 Alpha virt. eigenvalues -- 0.23512 0.25375 0.25612 0.27430 0.29125 Alpha virt. eigenvalues -- 0.31719 0.49717 0.50422 0.52995 0.61715 Alpha virt. eigenvalues -- 0.63850 0.65251 0.69691 0.71180 0.75081 Alpha virt. eigenvalues -- 0.76316 0.76738 0.79183 0.84904 0.85638 Alpha virt. eigenvalues -- 0.90587 1.01507 1.07175 1.07273 1.07407 Alpha virt. eigenvalues -- 1.13231 1.13401 1.24476 1.26844 1.49048 Alpha virt. eigenvalues -- 1.52195 1.53407 1.59029 1.61114 1.73525 Alpha virt. eigenvalues -- 1.76600 1.78906 1.83123 1.88658 2.06157 Alpha virt. eigenvalues -- 2.21035 2.36975 2.54220 2.69904 2.95235 Alpha virt. eigenvalues -- 3.14961 3.20364 3.23853 3.29893 3.34282 Alpha virt. eigenvalues -- 3.69881 3.70394 3.76299 3.80417 4.21626 Alpha virt. eigenvalues -- 4.55692 4.66323 4.69221 4.73940 4.76110 Alpha virt. eigenvalues -- 4.79330 4.85140 4.85928 4.91474 5.00440 Alpha virt. eigenvalues -- 5.03264 5.14066 5.20841 5.50820 5.97697 Alpha virt. eigenvalues -- 6.74057 6.75369 7.06383 7.16317 7.18262 Alpha virt. eigenvalues -- 23.99571 35.34738 35.41515 49.94679 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.653588 0.268993 0.268993 0.416928 2 N 0.268993 6.560244 0.234969 -0.038611 3 N 0.268993 0.234969 6.560244 -0.038611 4 O 0.416928 -0.038611 -0.038611 8.000604 Mulliken charges: 1 1 C 0.391499 2 N -0.025595 3 N -0.025595 4 O -0.340309 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391499 2 N -0.025595 3 N -0.025595 4 O -0.340309 APT charges: 1 1 C 1.055571 2 N -0.189966 3 N -0.189966 4 O -0.675640 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.055571 2 N -0.189966 3 N -0.189966 4 O -0.675640 Electronic spatial extent (au): = 179.2794 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1252 Tot= 1.1252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7705 YY= -22.6232 ZZ= -26.2958 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1260 YY= 0.2733 ZZ= -3.3993 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4342 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5981 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0962 YYYY= -50.1891 ZZZZ= -161.3454 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -10.6336 XXZZ= -27.6497 YYZZ= -37.8092 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.727164573115D+01 E-N=-7.164896230443D+02 KE= 2.220779946219D+02 Symmetry A1 KE= 1.574040450580D+02 Symmetry A2 KE=-3.951899684872D-20 Symmetry B1 KE= 7.139619645876D+00 Symmetry B2 KE= 5.753432991800D+01 Exact polarizability: 16.547 0.000 23.066 0.000 -0.000 33.846 Approx polarizability: 24.132 0.000 40.448 0.000 0.000 54.709 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 --- -26.7645 -15.3564 -11.9876 -0.0013 -0.0012 -0.0008 Low frequencies --- 531.4067 576.6908 933.9217 Diagonal vibrational polarizability: 2.6190332 1.4296122 3.6014999 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 B2 B1 A1 Frequencies -- 531.4061 576.6904 933.9217 Red. masses -- 13.7710 12.6132 14.5363 Frc consts -- 2.2912 2.4715 7.4701 IR Inten -- 12.5323 32.3663 6.1560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.56 0.00 0.90 0.00 0.00 -0.00 -0.00 0.31 2 7 0.00 0.02 -0.49 -0.19 -0.00 -0.00 0.00 -0.20 -0.48 3 7 0.00 0.02 0.49 -0.19 -0.00 0.00 0.00 0.20 -0.48 4 8 0.00 -0.45 0.00 -0.34 -0.00 0.00 0.00 0.00 0.60 4 5 6 B2 A1 A1 Frequencies -- 955.6063 1400.2719 2040.5014 Red. masses -- 12.9417 14.1073 12.8910 Frc consts -- 6.9630 16.2975 31.6236 IR Inten -- 7.9853 3.2078 521.0179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.73 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.87 2 7 0.00 -0.26 0.40 0.00 0.68 -0.12 0.00 0.08 -0.12 3 7 0.00 -0.26 -0.40 -0.00 -0.68 -0.12 0.00 -0.08 -0.12 4 8 0.00 -0.09 0.00 0.00 0.00 0.23 0.00 0.00 -0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 56.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 42.695742 213.715619 256.411361 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.02863 0.40528 0.33779 Rotational constants (GHZ): 42.26982 8.44459 7.03846 Zero-point vibrational energy 38510.2 (Joules/Mol) 9.20415 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 764.57 829.73 1343.71 1374.90 2014.68 (Kelvin) 2935.83 Zero-point correction= 0.014668 (Hartree/Particle) Thermal correction to Energy= 0.017975 Thermal correction to Enthalpy= 0.018919 Thermal correction to Gibbs Free Energy= -0.009739 Sum of electronic and zero-point Energies= -222.767116 Sum of electronic and thermal Energies= -222.763809 Sum of electronic and thermal Enthalpies= -222.762865 Sum of electronic and thermal Free Energies= -222.791523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.279 9.223 60.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 20.997 Vibrational 9.502 3.262 1.328 Vibration 1 0.886 1.181 0.584 Vibration 2 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.301752D+05 4.479650 10.314775 Total V=0 0.168399D+12 11.226340 25.849603 Vib (Bot) 0.211596D-06 -6.674493 -15.368589 Vib (Bot) 1 0.300559D+00 -0.522070 -1.202110 Vib (Bot) 2 0.265110D+00 -0.576573 -1.327609 Vib (V=0) 0.118086D+01 0.072197 0.166240 Vib (V=0) 1 0.108338D+01 0.034782 0.080089 Vib (V=0) 2 0.106594D+01 0.027731 0.063853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.865754D+04 3.937395 9.066186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353812 0.000000000 -0.000599263 2 7 -0.000253277 0.000000000 0.000495276 3 7 0.000556006 -0.000000000 0.000017467 4 8 0.000051083 -0.000000000 0.000086521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599263 RMS 0.000304588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337514 RMS 0.000218632 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 R4 A1 R1 0.32511 R2 0.03013 0.32511 R3 0.04152 0.04152 0.91981 R4 0.01606 0.01606 0.00796 0.40141 A1 0.04296 0.02308 0.00680 -0.08394 0.08183 A2 0.02308 0.04296 0.00680 -0.08394 -0.03177 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.08183 D1 -0.00000 0.03356 ITU= 0 Eigenvalues --- 0.03356 0.11145 0.29713 0.36249 0.43775 Eigenvalues --- 0.92629 Angle between quadratic step and forces= 5.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035198 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00034 0.00000 0.00093 0.00093 2.61203 R2 2.61109 0.00034 0.00000 0.00093 0.00093 2.61203 R3 2.23803 -0.00010 0.00000 -0.00020 -0.00020 2.23783 R4 2.46942 0.00031 0.00000 0.00072 0.00072 2.47014 A1 2.64905 0.00000 0.00000 0.00004 0.00004 2.64908 A2 2.64905 0.00000 0.00000 0.00004 0.00004 2.64908 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000219 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-4.372222D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3817 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.1843 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3068 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 151.7791 -DE/DX = 0.0 ! ! A2 A(3,1,4) 151.7791 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 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 0.442698D+00 0.112523D+01 0.375335D+01 x 0.225073D+00 0.572078D+00 0.190825D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.381213D+00 0.968948D+00 0.323206D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.244867D+02 0.362855D+01 0.403730D+01 aniso 0.151319D+02 0.224231D+01 0.249491D+01 xx 0.258527D+02 0.383098D+01 0.426254D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.165474D+02 0.245208D+01 0.272830D+01 zx 0.471943D+01 0.699347D+00 0.778129D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.310598D+02 0.460259D+01 0.512107D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.06509674 7 -1.23471179 -0.00000000 2.23561957 7 1.23471179 0.00000000 2.23561957 8 0.00000000 0.00000000 -2.30312551 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.442698D+00 0.112523D+01 0.375335D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.442698D+00 0.112523D+01 0.375335D+01 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 0.244867D+02 0.362855D+01 0.403730D+01 aniso 0.151319D+02 0.224231D+01 0.249491D+01 xx 0.230663D+02 0.341808D+01 0.380312D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.165474D+02 0.245208D+01 0.272830D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.338462D+02 0.501549D+01 0.558048D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1N2O1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CON2\\0,1\C,-0.0175136131,0.,-0.0296634152\N,0.0388346363 ,0.,1.3509182645\N,1.1641065882,0.,0.6865450736\O,-0.6196323951,0.,-1. 0494929122\\Version=ES64L-G16RevC.01\State=1-A1\HF=-222.7817835\RMSD=2 .142e-09\RMSF=3.046e-04\ZeroPoint=0.0146677\Thermal=0.0179745\ETot=-22 2.763809\HTot=-222.7628648\GTot=-222.7915226\Dipole=0.2250727,0.,0.381 2134\DipoleDeriv=0.8798361,0.,0.7844578,0.,0.5415295,0.,0.7844578,0.,1 .7453469,-0.1550351,0.,-0.1492916,0.,-0.0847415,0.,-0.2101655,0.,-0.33 01202,-0.1372378,0.,-0.2003474,0.,-0.0847415,0.,-0.1394735,0.,-0.34791 75,-0.5875633,0.,-0.4348189,0.,-0.3720464,0.,-0.4348189,0.,-1.0673092\ Polar=25.8527311,0.,16.5474398,4.7194279,0.,31.0597869\Quadrupole=-0.5 025957,2.3241119,-1.8215161,0.,-1.1954068,0.\PG=C02V [C2(C1O1),SGV(N2) ]\NImag=0\\0.53243496,0.,0.11640875,0.49186982,0.,1.07512650,-0.043824 55,0.,-0.02440523,0.36554338,0.,-0.02862289,0.,0.,0.00683396,-0.033242 13,0.,-0.30223546,-0.17757282,0.,0.44455945,-0.21756045,0.,-0.12908558 ,-0.34005654,0.,0.22695313,0.57633067,0.,-0.02862289,0.,0.,0.00721357, 0.,0.,0.00683396,-0.12024869,0.,-0.12849956,0.20983543,0.,-0.09909700, -0.06128953,0.,0.23377216,-0.27104997,0.,-0.33837901,0.01833772,0.,-0. 01613819,-0.01871368,0.,-0.02829721,0.27142593,0.,-0.05916296,0.,0.,0. 01457537,0.,0.,0.01457537,0.,0.,0.03001223,-0.33837901,0.,-0.64439148, -0.00785737,0.,-0.04322699,-0.03657803,0.,-0.00617560,0.38281441,0.,0. 69379407\\0.00035381,0.,0.00059926,0.00025328,0.,-0.00049528,-0.000556 01,0.,-0.00001747,-0.00005108,0.,-0.00008652\\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 1 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:56:59 2026.