Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/104110/Gau-400339.inp" -scrdir="/scratch/webmo-1704971/104110/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 400340. 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 7-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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 diazirinone C2v -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 N 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.38215 B2 1.38215 B3 1.18432 A1 56.44525 A2 151.77738 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 estimate D2E/DX2 ! ! R2 R(1,3) 1.3822 estimate D2E/DX2 ! ! R3 R(1,4) 1.1843 estimate D2E/DX2 ! ! R4 R(2,3) 1.3072 estimate D2E/DX2 ! ! A1 A(2,1,4) 151.7774 estimate D2E/DX2 ! ! A2 A(3,1,4) 151.7774 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 1.382150 3 7 0 1.151826 0.000000 0.763961 4 8 0 -0.560065 0.000000 -1.043528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.382150 0.000000 3 N 1.382150 1.307234 0.000000 4 O 1.184324 2.489495 2.489495 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 0.270540 2 7 0 0.000000 0.653617 -0.947296 3 7 0 -0.000000 -0.653617 -0.947296 4 8 0 -0.000000 0.000000 1.454864 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2393417 8.4419136 7.0357545 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 97.2506477085 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= 3.80D-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) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (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) (B1) (A2) (A1) (B1) (B2) (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=21817388. 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) = -222.781783949 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0032 ********************************************************************** 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 -- -19.17715 -14.46425 -14.46390 -10.36385 -1.21140 Alpha occ. eigenvalues -- -1.10789 -0.71349 -0.63606 -0.54621 -0.51496 Alpha occ. eigenvalues -- -0.45293 -0.44405 -0.39972 -0.29412 Alpha virt. eigenvalues -- -0.15229 -0.02541 -0.00056 0.03822 0.04639 Alpha virt. eigenvalues -- 0.04733 0.10157 0.10915 0.11720 0.13252 Alpha virt. eigenvalues -- 0.13898 0.14492 0.15610 0.19256 0.22691 Alpha virt. eigenvalues -- 0.23509 0.25374 0.25606 0.27428 0.29119 Alpha virt. eigenvalues -- 0.31686 0.49715 0.50423 0.52997 0.61714 Alpha virt. eigenvalues -- 0.63843 0.65256 0.69688 0.71189 0.75081 Alpha virt. eigenvalues -- 0.76309 0.76741 0.79179 0.84890 0.85619 Alpha virt. eigenvalues -- 0.90575 1.01508 1.07163 1.07271 1.07406 Alpha virt. eigenvalues -- 1.13223 1.13398 1.24462 1.26814 1.49031 Alpha virt. eigenvalues -- 1.52182 1.53397 1.59008 1.61084 1.73508 Alpha virt. eigenvalues -- 1.76584 1.78903 1.83115 1.88647 2.06137 Alpha virt. eigenvalues -- 2.21025 2.36953 2.54210 2.69896 2.95216 Alpha virt. eigenvalues -- 3.14967 3.20355 3.23872 3.29898 3.34258 Alpha virt. eigenvalues -- 3.69882 3.70380 3.76260 3.80400 4.21627 Alpha virt. eigenvalues -- 4.55629 4.66353 4.69266 4.73929 4.76101 Alpha virt. eigenvalues -- 4.79302 4.85106 4.85929 4.91538 5.00422 Alpha virt. eigenvalues -- 5.03262 5.14039 5.20782 5.50678 5.97668 Alpha virt. eigenvalues -- 6.74048 6.75362 7.06369 7.16307 7.18248 Alpha virt. eigenvalues -- 23.99523 35.34661 35.41511 49.94668 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.653727 0.269028 0.269028 0.416810 2 N 0.269028 6.560227 0.235007 -0.038599 3 N 0.269028 0.235007 6.560227 -0.038599 4 O 0.416810 -0.038599 -0.038599 8.000471 Mulliken charges: 1 1 C 0.391408 2 N -0.025662 3 N -0.025662 4 O -0.340083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391408 2 N -0.025662 3 N -0.025662 4 O -0.340083 Electronic spatial extent (au): = 179.3307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.1238 Tot= 1.1238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7724 YY= -22.6240 ZZ= -26.2959 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1250 YY= 0.2735 ZZ= -3.3985 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4290 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0751 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0994 YYYY= -50.2113 ZZZZ= -161.3902 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.6377 XXZZ= -27.6575 YYZZ= -37.8195 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.725064770855D+01 E-N=-7.164464131349D+02 KE= 2.220753117366D+02 Symmetry A1 KE= 1.574020005998D+02 Symmetry A2 KE= 1.465281390690D-31 Symmetry B1 KE= 7.139297275826D+00 Symmetry B2 KE= 5.753401386101D+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 -0.000130849 0.000000000 -0.000243800 2 7 0.000077440 -0.000000000 0.000007271 3 7 -0.000036744 -0.000000000 0.000068554 4 8 0.000090153 0.000000000 0.000167975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243800 RMS 0.000102063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190639 RMS 0.000082240 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48711 R2 0.00000 0.48711 R3 0.00000 0.00000 1.13112 R4 0.00000 0.00000 0.00000 0.65224 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 0.01928 ITU= 0 Eigenvalues --- 0.01928 0.25000 0.47624 0.48711 0.62089 Eigenvalues --- 1.13112 RFO step: Lambda=-5.25886250D-08 EMin= 1.92790004D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 0.00004 0.00000 0.00010 0.00010 2.61198 R2 2.61189 0.00004 0.00000 0.00010 0.00010 2.61198 R3 2.23805 -0.00019 0.00000 -0.00017 -0.00017 2.23788 R4 2.47031 -0.00008 0.00000 -0.00013 -0.00013 2.47019 A1 2.64901 0.00003 0.00000 0.00005 0.00005 2.64906 A2 2.64901 0.00003 0.00000 0.00005 0.00005 2.64906 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.629425D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3822 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1843 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3072 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 151.7774 -DE/DX = 0.0 ! ! A2 A(3,1,4) 151.7774 -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 0.000000 0.000000 -0.000000 2 7 0 0.000000 -0.000000 1.382150 3 7 0 1.151826 0.000000 0.763961 4 8 0 -0.560065 0.000000 -1.043528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.382150 0.000000 3 N 1.382150 1.307234 0.000000 4 O 1.184324 2.489495 2.489495 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 0.270540 2 7 0 0.000000 0.653617 -0.947296 3 7 0 -0.000000 -0.653617 -0.947296 4 8 0 0.000000 0.000000 1.454864 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2393417 8.4419136 7.0357545 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 N,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.38215012 B2=1.38215012 B3=1.184324 A1=56.44524546 A2=151.77737727 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1N2O1\BESSELMAN\07-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\CON2 diazi rinone C2v\\0,1\C,0.0000000003,0.,-0.0000000002\N,0.,0.,1.382150123\N, 1.151825841,0.,0.7639608599\O,-0.5600652809,0.,-1.0435277709\\Version= ES64L-G16RevC.01\State=1-A1\HF=-222.7817839\RMSD=2.187e-09\RMSF=1.021e -04\Dipole=0.2090786,0.,0.3895605\Quadrupole=-0.4072043,2.3233671,-1.9 161628,0.,-1.1375304,0.\PG=C02V [C2(C1O1),SGV(N2)]\\@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 7 09:20:35 2024. 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-1704971/104110/Gau-400340.chk" -------------------- CON2 diazirinone C2v -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000003,0.,-0.0000000002 N,0,0.,0.,1.382150123 N,0,1.151825841,0.,0.7639608599 O,0,-0.5600652809,0.,-1.0435277709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3822 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3072 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 151.7774 calculate D2E/DX2 analytically ! ! A2 A(3,1,4) 151.7774 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 0.000000 0.000000 -0.000000 2 7 0 -0.000000 -0.000000 1.382150 3 7 0 1.151826 0.000000 0.763961 4 8 0 -0.560065 0.000000 -1.043528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.382150 0.000000 3 N 1.382150 1.307234 0.000000 4 O 1.184324 2.489495 2.489495 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 0.270540 2 7 0 -0.000000 0.653617 -0.947296 3 7 0 -0.000000 -0.653617 -0.947296 4 8 0 0.000000 -0.000000 1.454864 --------------------------------------------------------------------- Rotational constants (GHZ): 42.2393417 8.4419136 7.0357545 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 97.2506477085 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= 3.80D-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-1704971/104110/Gau-400340.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=21817388. 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) = -222.781783949 A.U. after 1 cycles NFock= 1 Conv=0.94D-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 0.21243104D+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=21819478. 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= 2.08D+01 1.43D+00. 12 vectors produced by pass 2 Test12= 1.10D-14 8.33D-09 XBig12= 3.41D-01 1.72D-01. 12 vectors produced by pass 3 Test12= 1.10D-14 8.33D-09 XBig12= 5.92D-03 2.43D-02. 12 vectors produced by pass 4 Test12= 1.10D-14 8.33D-09 XBig12= 3.39D-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 1.71D-07. 1 vectors produced by pass 8 Test12= 1.10D-14 8.33D-09 XBig12= 5.84D-16 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -19.17715 -14.46425 -14.46390 -10.36385 -1.21140 Alpha occ. eigenvalues -- -1.10789 -0.71349 -0.63606 -0.54621 -0.51496 Alpha occ. eigenvalues -- -0.45293 -0.44405 -0.39972 -0.29412 Alpha virt. eigenvalues -- -0.15229 -0.02541 -0.00056 0.03822 0.04639 Alpha virt. eigenvalues -- 0.04733 0.10157 0.10915 0.11720 0.13252 Alpha virt. eigenvalues -- 0.13898 0.14492 0.15610 0.19256 0.22691 Alpha virt. eigenvalues -- 0.23509 0.25374 0.25606 0.27428 0.29119 Alpha virt. eigenvalues -- 0.31686 0.49715 0.50423 0.52997 0.61714 Alpha virt. eigenvalues -- 0.63843 0.65256 0.69688 0.71189 0.75081 Alpha virt. eigenvalues -- 0.76309 0.76741 0.79179 0.84890 0.85619 Alpha virt. eigenvalues -- 0.90575 1.01508 1.07163 1.07271 1.07406 Alpha virt. eigenvalues -- 1.13223 1.13398 1.24462 1.26814 1.49031 Alpha virt. eigenvalues -- 1.52182 1.53397 1.59008 1.61084 1.73508 Alpha virt. eigenvalues -- 1.76584 1.78903 1.83115 1.88647 2.06137 Alpha virt. eigenvalues -- 2.21025 2.36953 2.54210 2.69896 2.95216 Alpha virt. eigenvalues -- 3.14967 3.20355 3.23872 3.29898 3.34258 Alpha virt. eigenvalues -- 3.69882 3.70380 3.76260 3.80400 4.21627 Alpha virt. eigenvalues -- 4.55629 4.66353 4.69266 4.73929 4.76101 Alpha virt. eigenvalues -- 4.79302 4.85106 4.85929 4.91538 5.00422 Alpha virt. eigenvalues -- 5.03262 5.14039 5.20782 5.50678 5.97668 Alpha virt. eigenvalues -- 6.74049 6.75362 7.06369 7.16307 7.18248 Alpha virt. eigenvalues -- 23.99523 35.34661 35.41511 49.94669 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.653727 0.269028 0.269028 0.416810 2 N 0.269028 6.560227 0.235007 -0.038599 3 N 0.269028 0.235007 6.560227 -0.038599 4 O 0.416810 -0.038599 -0.038599 8.000471 Mulliken charges: 1 1 C 0.391408 2 N -0.025662 3 N -0.025662 4 O -0.340083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391408 2 N -0.025662 3 N -0.025662 4 O -0.340083 APT charges: 1 1 C 1.055445 2 N -0.189923 3 N -0.189923 4 O -0.675599 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.055445 2 N -0.189923 3 N -0.189923 4 O -0.675599 Electronic spatial extent (au): = 179.3307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1238 Tot= 1.1238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7724 YY= -22.6240 ZZ= -26.2959 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1250 YY= 0.2735 ZZ= -3.3985 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4290 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0751 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0994 YYYY= -50.2113 ZZZZ= -161.3902 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.6377 XXZZ= -27.6575 YYZZ= -37.8195 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.725064770855D+01 E-N=-7.164464125907D+02 KE= 2.220753114868D+02 Symmetry A1 KE= 1.574020004989D+02 Symmetry A2 KE= 8.445839268096D-32 Symmetry B1 KE= 7.139297146314D+00 Symmetry B2 KE= 5.753401384164D+01 Exact polarizability: 16.550 0.000 23.077 0.000 -0.000 33.858 Approx polarizability: 24.137 0.000 40.492 0.000 0.000 54.741 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0010 0.0015 0.0016 5.1481 6.5089 10.0639 Low frequencies --- 531.7208 577.1114 933.0380 Diagonal vibrational polarizability: 2.6128719 1.4274797 3.6049164 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 -- 531.7208 577.1113 933.0380 Red. masses -- 13.7721 12.6133 14.5349 Frc consts -- 2.2941 2.4751 7.4552 IR Inten -- 12.5110 32.3373 6.1950 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 -- 954.1853 1398.3488 2039.6492 Red. masses -- 12.9408 14.1073 12.8921 Frc consts -- 6.9419 16.2527 31.5999 IR Inten -- 8.0057 3.1373 521.0005 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 -0.11 3 7 0.00 -0.26 -0.40 -0.00 -0.68 -0.12 0.00 -0.08 -0.11 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 -- 42.726547 213.783426 256.509973 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) 2.02717 0.40515 0.33766 Rotational constants (GHZ): 42.23934 8.44191 7.03575 Zero-point vibrational energy 38484.2 (Joules/Mol) 9.19794 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 765.03 830.33 1342.43 1372.86 2011.91 (Kelvin) 2934.60 Zero-point correction= 0.014658 (Hartree/Particle) Thermal correction to Energy= 0.017965 Thermal correction to Enthalpy= 0.018909 Thermal correction to Gibbs Free Energy= -0.009749 Sum of electronic and zero-point Energies= -222.767126 Sum of electronic and thermal Energies= -222.763819 Sum of electronic and thermal Enthalpies= -222.762875 Sum of electronic and thermal Free Energies= -222.791533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.273 9.225 60.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.990 Rotational 0.889 2.981 20.999 Vibrational 9.496 3.264 1.328 Vibration 1 0.887 1.180 0.583 Vibration 2 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.305108D+05 4.484454 10.325836 Total V=0 0.168497D+12 11.226592 25.850182 Vib (Bot) 0.213797D-06 -6.669998 -15.358238 Vib (Bot) 1 0.300293D+00 -0.522454 -1.202995 Vib (Bot) 2 0.264806D+00 -0.577072 -1.328758 Vib (V=0) 0.118070D+01 0.072140 0.166108 Vib (V=0) 1 0.108325D+01 0.034727 0.079962 Vib (V=0) 2 0.106579D+01 0.027673 0.063719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164721D+08 7.216748 16.617177 Rotational 0.866370D+04 3.937704 9.066898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130876 0.000000000 -0.000243852 2 7 0.000077431 0.000000000 0.000007282 3 7 -0.000036730 -0.000000000 0.000068553 4 8 0.000090175 -0.000000000 0.000168016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243852 RMS 0.000102083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190686 RMS 0.000082255 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 0.32416 R2 0.03024 0.32416 R3 0.04150 0.04150 0.91964 R4 0.01598 0.01598 0.00796 0.40021 A1 0.04290 0.02298 0.00680 -0.08367 0.08172 A2 0.02298 0.04290 0.00680 -0.08367 -0.03183 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.08172 D1 -0.00000 0.03353 ITU= 0 Eigenvalues --- 0.03353 0.11138 0.29610 0.36162 0.43642 Eigenvalues --- 0.92610 Angle between quadratic step and forces= 24.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 0.00004 0.00000 0.00014 0.00014 2.61203 R2 2.61189 0.00004 0.00000 0.00014 0.00014 2.61203 R3 2.23805 -0.00019 0.00000 -0.00022 -0.00022 2.23783 R4 2.47031 -0.00008 0.00000 -0.00017 -0.00017 2.47014 A1 2.64901 0.00003 0.00000 0.00007 0.00007 2.64908 A2 2.64901 0.00003 0.00000 0.00007 0.00007 2.64908 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.550685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3822 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3822 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1843 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3072 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 151.7774 -DE/DX = 0.0 ! ! A2 A(3,1,4) 151.7774 -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 0.442121D+00 0.112376D+01 0.374845D+01 x 0.209078D+00 0.531424D+00 0.177264D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.389560D+00 0.990162D+00 0.330283D+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 0.244950D+02 0.362978D+01 0.403867D+01 aniso 0.151391D+02 0.224338D+01 0.249610D+01 xx 0.254881D+02 0.377695D+01 0.420242D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.165499D+02 0.245245D+01 0.272872D+01 zx 0.449198D+01 0.665643D+00 0.740628D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.314468D+02 0.465994D+01 0.518488D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 7 -1.23515712 -0.00000000 2.30137593 7 1.23515712 0.00000000 2.30137593 8 0.00000000 -0.00000000 -2.23804800 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.442121D+00 0.112376D+01 0.374845D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.442121D+00 0.112376D+01 0.374845D+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 0.244950D+02 0.362978D+01 0.403867D+01 aniso 0.151391D+02 0.224338D+01 0.249610D+01 xx 0.230773D+02 0.341970D+01 0.380493D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.165499D+02 0.245245D+01 0.272872D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.338577D+02 0.501719D+01 0.558238D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1N2O1\BESSELMAN\07-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\CON2 diazirinone C2v\\0,1\C,0.0000000003,0.,-0.000000000 2\N,0.,0.,1.382150123\N,1.151825841,0.,0.7639608599\O,-0.5600652809,0. ,-1.0435277709\\Version=ES64L-G16RevC.01\State=1-A1\HF=-222.7817839\RM SD=9.375e-10\RMSF=1.021e-04\ZeroPoint=0.0146579\Thermal=0.0179646\ETot =-222.7638193\HTot=-222.7628751\GTot=-222.7915334\Dipole=0.2090783,0., 0.3895599\DipoleDeriv=0.8173844,0.,0.7465221,0.,0.5412887,0.,0.7465221 ,0.,1.807662,-0.1406283,0.,-0.1413809,0.,-0.0847341,0.,-0.2022601,0.,- 0.3444067,-0.1238598,0.,-0.1911383,0.,-0.0847341,0.,-0.130259,0.,-0.36 11752,-0.5528964,0.,-0.4140029,0.,-0.3718204,0.,-0.4140029,0.,-1.10208 01\Polar=25.4881258,0.,16.5499324,4.4919836,0.,31.4468385\Quadrupole=- 0.4072043,2.3233671,-1.9161628,0.,-1.1375304,0.\PG=C02V [C2(C1O1),SGV( N2)]\NImag=0\\0.49262900,0.,0.11659965,0.46769503,0.,1.11303651,-0.041 96437,0.,-0.01376240,0.37913056,0.,-0.02871215,0.,0.,0.00709968,-0.022 72486,0.,-0.30322817,-0.17954989,0.,0.42880519,-0.20660136,0.,-0.13192 211,-0.35636927,0.,0.21584076,0.57903920,0.,-0.02871215,0.,0.,0.007046 00,0.,0.,0.00709968,-0.12295964,0.,-0.13859119,0.19860762,0.,-0.081481 94,-0.04695834,0.,0.22889654,-0.24406327,0.,-0.32201053,0.01920309,0., -0.01356600,-0.01606857,0.,-0.02868964,0.24092876,0.,-0.05917536,0.,0. ,0.01456647,0.,0.,0.01456647,0.,0.,0.03004243,-0.32201053,0.,-0.671217 16,-0.00529533,0.,-0.04409508,-0.03696031,0.,-0.00882342,0.36426617,0. ,0.72413566\\0.00013088,0.,0.00024385,-0.00007743,0.,-0.00000728,0.000 03673,0.,-0.00006855,-0.00009018,0.,-0.00016802\\\@ The archive entry for this job was punched. KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 7 09:20:59 2024.