Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386017/Gau-1153095.inp" -scrdir="/scratch/webmo-1704971/386017/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1153096. 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 ONCN --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C 1.31427 0.7636 0. N 2.33941 1.35921 0. O -1.09118 0.62602 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,4) 1.258 estimate D2E/DX2 ! ! R3 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 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 7 0 0.000000 0.000000 0.000000 2 6 0 1.314273 0.763600 0.000000 3 7 0 2.339407 1.359208 0.000000 4 8 0 -1.091178 0.626016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.520000 0.000000 3 N 2.705600 1.185600 0.000000 4 O 1.258000 2.409382 3.508059 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.311274 -0.822400 -0.000000 2 6 0 -0.311274 0.697600 0.000000 3 7 0 -0.311274 1.883200 0.000000 4 8 0 0.778186 -1.451400 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 76.4379262 4.7850291 4.5031321 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 85.4979598336 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= 108 RedAO= T EigKep= 4.93D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 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") (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') (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=32426361. 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) = -222.743111267 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (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 -- -19.27306 -14.53302 -14.39005 -10.29233 -1.20377 Alpha occ. eigenvalues -- -0.96045 -0.82156 -0.60279 -0.51493 -0.51180 Alpha occ. eigenvalues -- -0.43654 -0.39553 -0.39130 -0.31945 Alpha virt. eigenvalues -- -0.19533 -0.04017 -0.02651 0.00323 0.04559 Alpha virt. eigenvalues -- 0.05406 0.05526 0.05652 0.11072 0.12483 Alpha virt. eigenvalues -- 0.13209 0.16467 0.17898 0.19037 0.19595 Alpha virt. eigenvalues -- 0.20591 0.22480 0.24841 0.25527 0.27249 Alpha virt. eigenvalues -- 0.34431 0.50903 0.53945 0.58007 0.58767 Alpha virt. eigenvalues -- 0.61565 0.62094 0.69789 0.72643 0.73874 Alpha virt. eigenvalues -- 0.77136 0.78109 0.81010 0.85318 0.87164 Alpha virt. eigenvalues -- 0.89210 0.95440 0.97143 0.98849 1.01474 Alpha virt. eigenvalues -- 1.06862 1.14485 1.18058 1.27044 1.27435 Alpha virt. eigenvalues -- 1.32711 1.50206 1.50829 1.53215 1.64211 Alpha virt. eigenvalues -- 1.69569 1.84356 1.88835 1.92173 2.00606 Alpha virt. eigenvalues -- 2.09189 2.22037 2.37329 2.73143 2.78549 Alpha virt. eigenvalues -- 3.18460 3.21503 3.24750 3.25819 3.29384 Alpha virt. eigenvalues -- 3.63913 3.71475 3.90716 3.91585 3.93508 Alpha virt. eigenvalues -- 4.29560 4.56083 4.63456 4.69133 4.74757 Alpha virt. eigenvalues -- 4.76087 4.83540 4.89575 4.92400 4.94157 Alpha virt. eigenvalues -- 5.02697 5.03085 5.12906 5.48783 5.92074 Alpha virt. eigenvalues -- 6.62195 6.65558 6.81011 6.87325 7.04937 Alpha virt. eigenvalues -- 23.91693 35.36971 35.64735 49.75821 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.606757 0.133788 -0.030455 0.273615 2 C 0.133788 5.266442 0.494929 -0.017726 3 N -0.030455 0.494929 6.635446 -0.005160 4 O 0.273615 -0.017726 -0.005160 7.793374 Mulliken charges: 1 1 N 0.016295 2 C 0.122567 3 N -0.094760 4 O -0.044103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.016295 2 C 0.122567 3 N -0.094760 4 O -0.044103 Electronic spatial extent (au): = 252.8717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0837 Y= -1.1003 Z= -0.0000 Tot= 1.1035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5150 YY= -27.5241 ZZ= -20.5537 XY= 0.5406 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0160 YY= -3.9931 ZZ= 2.9772 XY= 0.5406 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1360 YYY= -15.4912 ZZZ= -0.0000 XYY= 2.7940 XXY= -1.7278 XXZ= -0.0000 XZZ= 1.2033 YZZ= -3.1697 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.5409 YYYY= -277.1779 ZZZZ= -18.8298 XXXY= 26.4965 XXXZ= 0.0000 YYYX= 30.8868 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -51.3423 XXZZ= -11.1387 YYZZ= -43.3383 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 8.5934 N-N= 8.549795983359D+01 E-N=-6.927341452461D+02 KE= 2.215559081538D+02 Symmetry A' KE= 2.146346802070D+02 Symmetry A" KE= 6.921227946776D+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 7 -0.043131585 0.027417275 0.000000000 2 6 0.003638043 0.037624313 -0.000000000 3 7 -0.051738771 -0.038143268 0.000000000 4 8 0.091232312 -0.026898320 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.091232312 RMS 0.037880875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092519439 RMS 0.053838982 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 0.30367 R2 0.00000 0.80350 R3 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.25000 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 0.25000 0.30367 0.80350 Eigenvalues --- 1.12405 RFO step: Lambda=-3.19346112D-02 EMin= 4.52788139D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.14805286 RMS(Int)= 0.00815916 Iteration 2 RMS(Cart)= 0.00751182 RMS(Int)= 0.00001753 Iteration 3 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.04185 0.00000 -0.11457 -0.11457 2.75781 R2 2.37728 -0.09252 0.00000 -0.10175 -0.10175 2.27553 R3 2.24046 -0.06390 0.00000 -0.05079 -0.05079 2.18967 A1 2.09440 -0.05246 0.00000 -0.17096 -0.17096 1.92343 A2 3.14159 0.01566 0.00000 0.18631 0.18631 3.32791 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.092519 0.000450 NO RMS Force 0.053839 0.000300 NO Maximum Displacement 0.243230 0.001800 NO RMS Displacement 0.150953 0.001200 NO Predicted change in Energy=-1.729897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031850 -0.027331 0.000000 2 6 0 1.220557 0.819271 -0.000000 3 7 0 2.272561 1.305001 -0.000000 4 8 0 -0.962466 0.651883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.459370 0.000000 3 N 2.606894 1.158726 0.000000 4 O 1.204157 2.189431 3.300297 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.584454 -0.665003 0.000000 2 6 0 0.000000 0.672223 -0.000000 3 7 0 0.259345 1.801553 -0.000000 4 8 0 0.284470 -1.498649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3157816 5.4169106 5.0534529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.5472575402 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= 108 RedAO= T EigKep= 4.61D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.987394 0.000000 0.000000 0.158280 Ang= 18.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.757360126 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0035 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 7 0.004893432 0.027135261 -0.000000000 2 6 0.009580980 -0.011756511 0.000000000 3 7 -0.010898732 -0.003138624 0.000000000 4 8 -0.003575680 -0.012240126 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027135261 RMS 0.010334079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027588127 RMS 0.012980316 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= -1.42D-02 DEPred=-1.73D-02 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.24D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28501 R2 -0.03100 0.76604 R3 -0.03065 -0.05097 1.07369 A1 0.01699 0.07190 0.02777 0.37027 A2 -0.00692 -0.02401 -0.01132 -0.03261 0.05387 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 0.04988 0.27522 0.36539 0.77525 Eigenvalues --- 1.08314 RFO step: Lambda=-2.53650955D-03 EMin= 4.52788139D-02 Quartic linear search produced a step of -0.08389. Iteration 1 RMS(Cart)= 0.03886759 RMS(Int)= 0.00145452 Iteration 2 RMS(Cart)= 0.00144416 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75781 -0.00971 0.00961 -0.05419 -0.04458 2.71323 R2 2.27553 -0.00395 0.00854 -0.02494 -0.01641 2.25912 R3 2.18967 -0.01121 0.00426 -0.01916 -0.01490 2.17477 A1 1.92343 0.02759 0.01434 0.06153 0.07588 1.99931 A2 3.32791 -0.00376 -0.01563 -0.00163 -0.01725 3.31065 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027588 0.000450 NO RMS Force 0.012980 0.000300 NO Maximum Displacement 0.068643 0.001800 NO RMS Displacement 0.038404 0.001200 NO Predicted change in Energy=-1.449970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.040933 0.008994 0.000000 2 6 0 1.228052 0.816592 -0.000000 3 7 0 2.274928 1.294589 -0.000000 4 8 0 -0.981411 0.628650 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.435781 0.000000 3 N 2.577497 1.150839 0.000000 4 O 1.195475 2.217442 3.323735 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.553700 -0.644627 -0.000000 2 6 0 -0.000000 0.680093 0.000000 3 7 0 0.258831 1.801448 0.000000 4 8 0 0.258010 -1.522287 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 84.4692419 5.3654621 5.0450048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.0112292074 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= 108 RedAO= T EigKep= 4.42D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000000 0.000000 0.003047 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.758815017 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 7 0.009309542 -0.000015396 -0.000000000 2 6 -0.010360972 -0.004946018 0.000000000 3 7 0.007179880 0.002459455 -0.000000000 4 8 -0.006128451 0.002501959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360972 RMS 0.005163154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007552806 RMS 0.004548440 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= -1.45D-03 DEPred=-1.45D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 8.4853D-01 2.7713D-01 Trust test= 1.00D+00 RLast= 9.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24583 R2 -0.03289 0.83681 R3 -0.03507 0.03935 1.18854 A1 0.05573 0.03086 -0.02183 0.35567 A2 0.00107 -0.00116 0.01807 -0.05356 0.05923 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 0.04898 0.22187 0.38409 0.83587 Eigenvalues --- 1.19527 RFO step: Lambda=-2.51602638D-04 EMin= 4.52788139D-02 Quartic linear search produced a step of 0.04147. Iteration 1 RMS(Cart)= 0.02510526 RMS(Int)= 0.00049809 Iteration 2 RMS(Cart)= 0.00047065 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71323 -0.00403 -0.00185 -0.01663 -0.01848 2.69475 R2 2.25912 0.00654 -0.00068 0.00700 0.00632 2.26544 R3 2.17477 0.00755 -0.00062 0.00589 0.00527 2.18004 A1 1.99931 0.00234 0.00315 0.01217 0.01531 2.01462 A2 3.31065 0.00162 -0.00072 0.04049 0.03977 3.35042 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007553 0.000450 NO RMS Force 0.004548 0.000300 NO Maximum Displacement 0.030966 0.001800 NO RMS Displacement 0.025184 0.001200 NO Predicted change in Energy=-1.280178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049021 0.019967 0.000000 2 6 0 1.220554 0.832978 -0.000000 3 7 0 2.284084 1.279927 -0.000000 4 8 0 -0.991157 0.615952 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.426001 0.000000 3 N 2.565737 1.153628 0.000000 4 O 1.198819 2.222333 3.341865 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.525965 -0.648891 -0.000000 2 6 0 -0.000000 0.676567 0.000000 3 7 0 0.193958 1.813773 0.000000 4 8 0 0.290506 -1.526697 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.0709799 5.3302392 5.0292743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.9740720039 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= 108 RedAO= T EigKep= 4.52D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000000 -0.000000 -0.013644 Ang= -1.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.758976127 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 7 0.003944249 0.000062196 -0.000000000 2 6 -0.003931706 -0.002268955 0.000000000 3 7 0.002170403 0.000974042 -0.000000000 4 8 -0.002182945 0.001232717 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944249 RMS 0.002002325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506852 RMS 0.001669958 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= -1.61D-04 DEPred=-1.28D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 8.4853D-01 1.4152D-01 Trust test= 1.26D+00 RLast= 4.72D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19345 R2 0.02573 0.77026 R3 0.02607 -0.02895 1.12007 A1 0.07527 0.00529 -0.04222 0.37114 A2 0.00702 -0.00729 0.01463 -0.04515 0.06373 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 0.05453 0.16767 0.40153 0.76935 Eigenvalues --- 1.12556 RFO step: Lambda=-2.43783907D-05 EMin= 4.52788139D-02 Quartic linear search produced a step of 0.32255. Iteration 1 RMS(Cart)= 0.00411244 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.80D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69475 -0.00219 -0.00596 -0.00731 -0.01327 2.68148 R2 2.26544 0.00251 0.00204 0.00174 0.00377 2.26921 R3 2.18004 0.00238 0.00170 0.00093 0.00263 2.18267 A1 2.01462 0.00004 0.00494 -0.00186 0.00308 2.01770 A2 3.35042 -0.00012 0.01283 -0.01203 0.00080 3.35122 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.006865 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-2.257077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.052654 0.022366 0.000000 2 6 0 1.218094 0.831841 -0.000000 3 7 0 2.283084 1.278906 -0.000000 4 8 0 -0.991329 0.615711 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.418979 0.000000 3 N 2.560023 1.155020 0.000000 4 O 1.200816 2.219969 3.340900 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.525003 -0.644458 -0.000000 2 6 0 -0.000000 0.673826 -0.000000 3 7 0 0.194689 1.812320 0.000000 4 8 0 0.289025 -1.527248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.4563118 5.3398727 5.0390775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.0241683769 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= 108 RedAO= T EigKep= 4.52D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000424 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.759001615 A.U. after 10 cycles NFock= 10 Conv=0.14D-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 7 0.001262773 -0.000674648 -0.000000000 2 6 0.000116722 0.000040329 -0.000000000 3 7 -0.000436418 -0.000121785 0.000000000 4 8 -0.000943077 0.000756104 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262773 RMS 0.000557627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193444 RMS 0.000566505 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-05 DEPred=-2.26D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.4853D-01 4.3200D-02 Trust test= 1.13D+00 RLast= 1.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17811 R2 0.08426 0.68515 R3 0.00769 -0.06855 1.19787 A1 0.04837 0.00907 0.00463 0.35639 A2 -0.00029 -0.00215 0.02996 -0.04176 0.06684 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 0.05975 0.15441 0.37151 0.69101 Eigenvalues --- 1.20768 RFO step: Lambda=-3.14101538D-06 EMin= 4.52788139D-02 Quartic linear search produced a step of 0.15084. Iteration 1 RMS(Cart)= 0.00218953 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68148 -0.00031 -0.00200 -0.00029 -0.00229 2.67919 R2 2.26921 0.00119 0.00057 0.00144 0.00201 2.27122 R3 2.18267 -0.00045 0.00040 -0.00058 -0.00018 2.18249 A1 2.01770 -0.00043 0.00046 -0.00172 -0.00126 2.01645 A2 3.35122 -0.00012 0.00012 -0.00263 -0.00251 3.34871 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.002963 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-2.032822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053379 0.021699 0.000000 2 6 0 1.217970 0.830273 -0.000000 3 7 0 2.281828 1.279783 -0.000000 4 8 0 -0.990675 0.617070 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.417767 0.000000 3 N 2.559054 1.154925 0.000000 4 O 1.201880 2.218911 3.338931 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.527436 -0.642705 -0.000000 2 6 0 0.000000 0.673302 0.000000 3 7 0 0.200021 1.810775 0.000000 4 8 0 0.286488 -1.527037 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.9930891 5.3464376 5.0434427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.0318125927 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= 108 RedAO= T EigKep= 4.51D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001174 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.759004075 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 7 0.000138356 -0.000144761 0.000000000 2 6 0.000157444 0.000070043 -0.000000000 3 7 -0.000239542 -0.000064672 0.000000000 4 8 -0.000056258 0.000139389 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239542 RMS 0.000113266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245818 RMS 0.000146410 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.46D-06 DEPred=-2.03D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-03 DXNew= 8.4853D-01 1.2443D-02 Trust test= 1.21D+00 RLast= 4.15D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17286 R2 0.08734 0.69225 R3 -0.01264 -0.00652 1.21028 A1 0.03395 0.05912 -0.04952 0.32614 A2 -0.00637 0.01717 0.02576 -0.05459 0.06499 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04528 0.05246 0.15505 0.32827 0.71655 Eigenvalues --- 1.21420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.95873735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48258 -0.48258 Iteration 1 RMS(Cart)= 0.00155006 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67919 -0.00006 -0.00111 0.00066 -0.00044 2.67875 R2 2.27122 0.00012 0.00097 -0.00061 0.00036 2.27159 R3 2.18249 -0.00025 -0.00009 -0.00012 -0.00020 2.18229 A1 2.01645 -0.00021 -0.00061 -0.00044 -0.00105 2.01540 A2 3.34871 -0.00007 -0.00121 -0.00086 -0.00207 3.34664 A3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-2.479382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053416 0.021108 0.000000 2 6 0 1.218062 0.829192 -0.000000 3 7 0 2.281025 1.280537 -0.000000 4 8 0 -0.990000 0.617987 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.417533 0.000000 3 N 2.558985 1.154817 0.000000 4 O 1.202073 2.218139 3.337450 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.529172 -0.641944 -0.000000 2 6 0 -0.000000 0.673114 0.000000 3 7 0 0.203935 1.809782 0.000000 4 8 0 0.284583 -1.526694 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.6774906 5.3506054 5.0461328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.0404403764 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= 108 RedAO= T EigKep= 4.50D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000840 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (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=32426361. 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) = -222.759004327 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 7 -0.000005173 -0.000015229 0.000000000 2 6 0.000070460 0.000024563 -0.000000000 3 7 -0.000045586 -0.000015616 0.000000000 4 8 -0.000019702 0.000006282 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070460 RMS 0.000026734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048056 RMS 0.000024264 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.52D-07 DEPred=-2.48D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.40D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18047 R2 0.09090 0.65095 R3 -0.00171 -0.01469 1.15419 A1 0.04421 0.06567 -0.05816 0.33932 A2 -0.00129 0.01637 0.00870 -0.05657 0.06269 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.04528 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.04528 0.05007 0.15800 0.33838 0.68191 Eigenvalues --- 1.15927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-6.51900010D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11669 -0.16605 0.04936 Iteration 1 RMS(Cart)= 0.00008474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67875 0.00003 0.00006 0.00008 0.00014 2.67889 R2 2.27159 0.00002 -0.00006 0.00008 0.00002 2.27161 R3 2.18229 -0.00005 -0.00002 -0.00003 -0.00004 2.18225 A1 2.01540 0.00001 -0.00006 0.00004 -0.00002 2.01538 A2 3.34664 -0.00001 -0.00012 -0.00002 -0.00014 3.34650 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-3.328329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2021 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1548 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.4739 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 191.7481 -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 7 0 0.053416 0.021108 0.000000 2 6 0 1.218062 0.829192 -0.000000 3 7 0 2.281025 1.280537 -0.000000 4 8 0 -0.990000 0.617987 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.417533 0.000000 3 N 2.558985 1.154817 0.000000 4 O 1.202073 2.218139 3.337450 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.529172 -0.641944 -0.000000 2 6 0 -0.000000 0.673114 0.000000 3 7 0 0.203935 1.809782 0.000000 4 8 0 0.284583 -1.526694 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.6774906 5.3506054 5.0461328 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (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 -- -19.26106 -14.52014 -14.38123 -10.27926 -1.24547 Alpha occ. eigenvalues -- -0.97466 -0.83916 -0.60996 -0.53858 -0.53044 Alpha occ. eigenvalues -- -0.43202 -0.40192 -0.39395 -0.31019 Alpha virt. eigenvalues -- -0.18200 -0.04076 0.00883 0.02261 0.04629 Alpha virt. eigenvalues -- 0.05311 0.05373 0.08485 0.12533 0.13161 Alpha virt. eigenvalues -- 0.13206 0.15991 0.18100 0.18472 0.20158 Alpha virt. eigenvalues -- 0.21053 0.23178 0.25402 0.26925 0.32906 Alpha virt. eigenvalues -- 0.35191 0.50282 0.55255 0.58930 0.59623 Alpha virt. eigenvalues -- 0.60619 0.62923 0.67972 0.71237 0.73503 Alpha virt. eigenvalues -- 0.77828 0.80591 0.82319 0.85060 0.89916 Alpha virt. eigenvalues -- 0.94788 0.97401 0.99096 0.99918 1.02128 Alpha virt. eigenvalues -- 1.07418 1.17235 1.20612 1.30201 1.32455 Alpha virt. eigenvalues -- 1.36757 1.49111 1.54859 1.55964 1.69416 Alpha virt. eigenvalues -- 1.80747 1.85815 1.92034 1.97688 2.02013 Alpha virt. eigenvalues -- 2.12925 2.16828 2.43745 2.74506 2.81705 Alpha virt. eigenvalues -- 3.18497 3.21677 3.22827 3.26981 3.34574 Alpha virt. eigenvalues -- 3.66642 3.74916 3.95141 3.95291 4.00170 Alpha virt. eigenvalues -- 4.34727 4.61952 4.62041 4.75230 4.75267 Alpha virt. eigenvalues -- 4.82508 4.85231 4.90142 4.93193 4.97651 Alpha virt. eigenvalues -- 5.01137 5.05477 5.10843 5.62733 6.08121 Alpha virt. eigenvalues -- 6.62970 6.68822 6.82750 6.91189 7.08686 Alpha virt. eigenvalues -- 24.03059 35.45025 35.70110 49.78884 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.548415 0.193330 -0.020601 0.264645 2 C 0.193330 5.170678 0.526000 -0.052673 3 N -0.020601 0.526000 6.631282 -0.007981 4 O 0.264645 -0.052673 -0.007981 7.844186 Mulliken charges: 1 1 N 0.014211 2 C 0.162665 3 N -0.128700 4 O -0.048176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.014211 2 C 0.162665 3 N -0.128700 4 O -0.048176 Electronic spatial extent (au): = 230.8196 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2692 Y= -1.0151 Z= -0.0000 Tot= 1.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4510 YY= -27.3065 ZZ= -20.1783 XY= -0.8065 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8610 YY= -3.9946 ZZ= 3.1336 XY= -0.8065 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4392 YYY= -14.9181 ZZZ= -0.0000 XYY= -1.3107 XXY= -1.8014 XXZ= -0.0000 XZZ= 0.1056 YZZ= -3.1573 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.2031 YYYY= -263.6007 ZZZZ= -18.1257 XXXY= -6.4439 XXXZ= -0.0000 YYYX= -8.6992 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -45.7422 XXZZ= -8.6135 YYZZ= -40.8091 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.9187 N-N= 9.004044037637D+01 E-N=-7.021310320553D+02 KE= 2.220494342970D+02 Symmetry A' KE= 2.150940504706D+02 Symmetry A" KE= 6.955383826416D+00 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 ONCN\\0,1\N,0.0534158136 ,0.0211079607,0.\C,1.2180616988,0.82919242,0.\N,2.2810246561,1.2805372 966,0.\O,-0.9899995186,0.6179865627,0.\\Version=ES64L-G16RevC.01\State =1-A'\HF=-222.7590043\RMSD=1.556e-09\RMSF=2.673e-05\Dipole=-0.3658703, -0.1919902,0.\Quadrupole=-2.531967,0.202209,2.329758,-1.3223554,0.,0.\ PG=CS [SG(C1N2O1)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:57:55 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-1704971/386017/Gau-1153096.chk" --------- CON2 ONCN --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0534158136,0.0211079607,0. C,0,1.2180616988,0.82919242,0. N,0,2.2810246561,1.2805372966,0. O,0,-0.9899995186,0.6179865627,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1548 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.4739 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 191.7481 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 7 0 0.053416 0.021108 0.000000 2 6 0 1.218062 0.829192 -0.000000 3 7 0 2.281025 1.280537 -0.000000 4 8 0 -0.990000 0.617987 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.417533 0.000000 3 N 2.558985 1.154817 0.000000 4 O 1.202073 2.218139 3.337450 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] 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 7 0 -0.529172 -0.641944 -0.000000 2 6 0 0.000000 0.673114 0.000000 3 7 0 0.203935 1.809782 0.000000 4 8 0 0.284583 -1.526694 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.6774906 5.3506054 5.0461328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 90.0404403764 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= 108 RedAO= T EigKep= 4.50D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386017/Gau-1153096.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') (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') (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=32426361. 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) = -222.759004327 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -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 0.18099874D+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=32374208. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.77D-15 6.67D-09 XBig12= 7.54D+01 6.77D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.77D-15 6.67D-09 XBig12= 4.46D+01 1.53D+00. 12 vectors produced by pass 2 Test12= 8.77D-15 6.67D-09 XBig12= 1.56D+00 2.95D-01. 12 vectors produced by pass 3 Test12= 8.77D-15 6.67D-09 XBig12= 1.34D-02 3.16D-02. 12 vectors produced by pass 4 Test12= 8.77D-15 6.67D-09 XBig12= 1.44D-04 3.20D-03. 12 vectors produced by pass 5 Test12= 8.77D-15 6.67D-09 XBig12= 4.51D-07 1.29D-04. 11 vectors produced by pass 6 Test12= 8.77D-15 6.67D-09 XBig12= 1.46D-09 6.36D-06. 3 vectors produced by pass 7 Test12= 8.77D-15 6.67D-09 XBig12= 1.94D-12 2.05D-07. 1 vectors produced by pass 8 Test12= 8.77D-15 6.67D-09 XBig12= 2.41D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 28.57 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') (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') (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 -- -19.26106 -14.52014 -14.38123 -10.27926 -1.24547 Alpha occ. eigenvalues -- -0.97466 -0.83916 -0.60996 -0.53858 -0.53044 Alpha occ. eigenvalues -- -0.43202 -0.40192 -0.39395 -0.31019 Alpha virt. eigenvalues -- -0.18200 -0.04076 0.00883 0.02261 0.04629 Alpha virt. eigenvalues -- 0.05311 0.05373 0.08485 0.12533 0.13161 Alpha virt. eigenvalues -- 0.13206 0.15991 0.18100 0.18472 0.20158 Alpha virt. eigenvalues -- 0.21053 0.23178 0.25402 0.26925 0.32906 Alpha virt. eigenvalues -- 0.35191 0.50282 0.55255 0.58930 0.59623 Alpha virt. eigenvalues -- 0.60619 0.62923 0.67972 0.71237 0.73503 Alpha virt. eigenvalues -- 0.77828 0.80591 0.82319 0.85060 0.89916 Alpha virt. eigenvalues -- 0.94788 0.97401 0.99096 0.99918 1.02128 Alpha virt. eigenvalues -- 1.07418 1.17235 1.20612 1.30201 1.32455 Alpha virt. eigenvalues -- 1.36757 1.49111 1.54859 1.55964 1.69416 Alpha virt. eigenvalues -- 1.80747 1.85815 1.92034 1.97688 2.02013 Alpha virt. eigenvalues -- 2.12925 2.16828 2.43745 2.74506 2.81705 Alpha virt. eigenvalues -- 3.18497 3.21677 3.22827 3.26981 3.34574 Alpha virt. eigenvalues -- 3.66642 3.74916 3.95141 3.95291 4.00170 Alpha virt. eigenvalues -- 4.34727 4.61952 4.62041 4.75230 4.75267 Alpha virt. eigenvalues -- 4.82508 4.85231 4.90142 4.93193 4.97651 Alpha virt. eigenvalues -- 5.01137 5.05477 5.10843 5.62733 6.08121 Alpha virt. eigenvalues -- 6.62970 6.68822 6.82750 6.91189 7.08686 Alpha virt. eigenvalues -- 24.03059 35.45025 35.70110 49.78884 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.548415 0.193330 -0.020601 0.264645 2 C 0.193330 5.170679 0.526000 -0.052673 3 N -0.020601 0.526000 6.631282 -0.007981 4 O 0.264645 -0.052673 -0.007981 7.844186 Mulliken charges: 1 1 N 0.014211 2 C 0.162665 3 N -0.128700 4 O -0.048176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.014211 2 C 0.162665 3 N -0.128700 4 O -0.048176 APT charges: 1 1 N 0.499325 2 C -0.101577 3 N -0.130161 4 O -0.267588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.499325 2 C -0.101577 3 N -0.130161 4 O -0.267588 Electronic spatial extent (au): = 230.8196 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2692 Y= -1.0151 Z= 0.0000 Tot= 1.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4510 YY= -27.3065 ZZ= -20.1783 XY= -0.8065 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8610 YY= -3.9946 ZZ= 3.1336 XY= -0.8065 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4392 YYY= -14.9181 ZZZ= 0.0000 XYY= -1.3107 XXY= -1.8014 XXZ= 0.0000 XZZ= 0.1056 YZZ= -3.1573 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.2031 YYYY= -263.6007 ZZZZ= -18.1257 XXXY= -6.4439 XXXZ= 0.0000 YYYX= -8.6992 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -45.7422 XXZZ= -8.6135 YYZZ= -40.8091 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.9187 N-N= 9.004044037637D+01 E-N=-7.021310331120D+02 KE= 2.220494347471D+02 Symmetry A' KE= 2.150940508143D+02 Symmetry A" KE= 6.955383932885D+00 Exact polarizability: 20.714 0.481 47.274 -0.000 0.000 17.716 Approx polarizability: 31.248 -0.971 90.814 -0.000 0.000 25.166 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 --- -2.8040 -0.0007 -0.0006 0.0007 0.8259 1.4942 Low frequencies --- 224.2897 271.5679 625.3717 Diagonal vibrational polarizability: 4.1799022 6.0134092 5.5244842 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 -- 224.2897 271.5679 625.3717 Red. masses -- 13.6785 12.4994 13.6601 Frc consts -- 0.4054 0.5431 3.1476 IR Inten -- 9.4730 15.1396 23.2153 Atom AN X Y Z X Y Z X Y Z 1 7 0.29 0.14 0.00 0.00 0.00 -0.22 0.02 -0.48 0.00 2 6 0.62 0.03 -0.00 0.00 -0.00 0.87 -0.26 0.50 -0.00 3 7 -0.47 0.25 0.00 -0.00 -0.00 -0.43 0.21 0.50 0.00 4 8 -0.31 -0.36 0.00 -0.00 -0.00 -0.08 -0.01 -0.39 0.00 4 5 6 A' A' A' Frequencies -- 820.6163 1578.7266 2256.6757 Red. masses -- 13.5054 14.8684 12.7786 Frc consts -- 5.3584 21.8337 38.3418 IR Inten -- 54.5626 108.8662 32.6118 Atom AN X Y Z X Y Z X Y Z 1 7 -0.54 -0.48 0.00 0.56 -0.47 0.00 -0.05 0.01 -0.00 2 6 0.59 -0.01 -0.00 -0.06 0.04 -0.00 0.14 0.77 0.00 3 7 -0.08 0.13 0.00 -0.00 -0.11 0.00 -0.11 -0.60 -0.00 4 8 0.10 0.31 0.00 -0.45 0.49 0.00 0.04 -0.06 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Molecular mass: 56.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 20.351740 337.296636 357.648376 X 0.033547 0.999437 0.000000 Y 0.999437 -0.033547 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.25585 0.25679 0.24218 Rotational constants (GHZ): 88.67749 5.35061 5.04613 Zero-point vibrational energy 34555.6 (Joules/Mol) 8.25899 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.70 390.73 899.77 1180.68 2271.44 (Kelvin) 3246.85 Zero-point correction= 0.013162 (Hartree/Particle) Thermal correction to Energy= 0.017198 Thermal correction to Enthalpy= 0.018142 Thermal correction to Gibbs Free Energy= -0.012519 Sum of electronic and zero-point Energies= -222.745843 Sum of electronic and thermal Energies= -222.741807 Sum of electronic and thermal Enthalpies= -222.740863 Sum of electronic and thermal Free Energies= -222.771523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.792 11.148 64.531 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 22.422 Vibrational 9.014 5.187 4.118 Vibration 1 0.649 1.804 1.924 Vibration 2 0.675 1.726 1.586 Q Log10(Q) Ln(Q) Total Bot 0.573138D+06 5.758259 13.258882 Total V=0 0.648846D+12 11.812142 27.198461 Vib (Bot) 0.196169D-05 -5.707370 -13.141704 Vib (Bot) 1 0.880312D+00 -0.055364 -0.127479 Vib (Bot) 2 0.711080D+00 -0.148082 -0.340971 Vib (V=0) 0.222082D+01 0.346513 0.797875 Vib (V=0) 1 0.151240D+01 0.179666 0.413696 Vib (V=0) 2 0.136927D+01 0.136490 0.314280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.177370D+05 4.248881 9.783409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005154 -0.000015244 0.000000000 2 6 0.000070464 0.000024566 -0.000000000 3 7 -0.000045587 -0.000015617 0.000000000 4 8 -0.000019723 0.000006295 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070464 RMS 0.000026737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048058 RMS 0.000024268 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 0.20861 R2 0.14263 0.76626 R3 0.01636 -0.01134 1.19118 A1 0.06727 0.10309 -0.01957 0.34148 A2 -0.01146 0.00639 -0.01754 -0.05976 0.06737 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00357 ITU= 0 Eigenvalues --- 0.00357 0.05340 0.16302 0.33785 0.82821 Eigenvalues --- 1.19242 Angle between quadratic step and forces= 55.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67875 0.00003 0.00000 0.00012 0.00012 2.67887 R2 2.27159 0.00002 0.00000 0.00001 0.00001 2.27160 R3 2.18229 -0.00005 0.00000 -0.00004 -0.00004 2.18224 A1 2.01540 0.00001 0.00000 -0.00002 -0.00002 2.01538 A2 3.34664 -0.00001 0.00000 -0.00013 -0.00013 3.34651 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.066452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2021 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1548 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.4739 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 191.7481 -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 0.413184D+00 0.105021D+01 0.350312D+01 x -0.365870D+00 -0.929948D+00 -0.310197D+01 y -0.191990D+00 -0.487990D+00 -0.162776D+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 0.285680D+02 0.423334D+01 0.471023D+01 aniso 0.281914D+02 0.417754D+01 0.464814D+01 xx 0.457552D+02 0.678023D+01 0.754402D+01 yx 0.618605D+01 0.916678D+00 0.101994D+01 yy 0.222330D+02 0.329458D+01 0.366572D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.177159D+02 0.262522D+01 0.292095D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00538204 -0.01025640 -0.10791687 6 -0.14774242 0.28154837 -2.76631910 7 -0.06497848 0.12382756 -4.94132602 8 -0.88443215 1.68543625 1.11395589 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.413184D+00 0.105021D+01 0.350312D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.413184D+00 0.105021D+01 0.350312D+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 0.285680D+02 0.423334D+01 0.471023D+01 aniso 0.281914D+02 0.417754D+01 0.464814D+01 xx 0.186886D+02 0.276936D+01 0.308133D+01 yx -0.185369D+01 -0.274689D+00 -0.305632D+00 yy 0.212484D+02 0.314869D+01 0.350339D+01 zx -0.286392D+01 -0.424389D+00 -0.472196D+00 zy 0.545768D+01 0.808745D+00 0.899851D+00 zz 0.457671D+02 0.678198D+01 0.754597D+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 ONCN\\0,1\N,0.0534158136,0.0211079607,0.\C,1.2180616 988,0.82919242,0.\N,2.2810246561,1.2805372966,0.\O,-0.9899995186,0.617 9865627,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-222.7590043\RMSD=6 .419e-10\RMSF=2.674e-05\ZeroPoint=0.0131615\Thermal=0.0171976\ETot=-22 2.7418068\HTot=-222.7408626\GTot=-222.7715232\Dipole=-0.3658698,-0.191 9901,0.\DipoleDeriv=1.2345053,0.2936656,0.,-0.0074907,0.2891524,0.,0., 0.,-0.0256819,-0.6219758,-0.1866357,0.,-0.6020654,-0.0349917,0.,0.,0., 0.3522377,0.0786842,0.0643758,0.,0.1903724,-0.180396,0.,0.,0.,-0.28877 13,-0.6912136,-0.1714057,0.,0.4191837,-0.0737647,0.,0.,0.,-0.0377845\P olar=45.7552285,6.1860524,22.2329599,0.,0.,17.7158628\Quadrupole=-2.53 19665,0.2022089,2.3297576,-1.3223548,0.,0.\PG=CS [SG(C1N2O1)]\NImag=0\ \0.52440550,-0.23746243,0.40564580,0.,0.,0.00207152,-0.02217064,-0.046 25358,0.,1.18699203,-0.00379968,-0.16802398,0.,0.44650234,0.30930829,0 .,0.,-0.00710573,0.,0.,0.02434817,-0.01978642,-0.02133626,0.,-1.000154 59,-0.41403901,0.,1.00559934,-0.02281895,0.02005057,0.,-0.40854345,-0. 20954613,0.,0.42901369,0.19974371,0.,0.,0.00413816,0.,0.,-0.01417998,0 .,0.,0.00825845,-0.48244844,0.30505227,0.,-0.16466681,-0.02866366,0.,0 .01434168,0.00234872,0.,0.63277357,0.26408106,-0.25767239,0.,0.0082946 9,0.06826181,0.,0.00636158,-0.01024815,0.,-0.27873733,0.19965874,0.,0. ,0.00089605,0.,0.,-0.00306246,0.,0.,0.00178337,0.,0.,0.00038304\\0.000 00515,0.00001524,0.,-0.00007046,-0.00002457,0.,0.00004559,0.00001562,0 .,0.00001972,-0.00000629,0.\\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 1 minutes 27.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 05:58:02 2026.