Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610415/Gau-6803.inp" -scrdir="/scratch/webmo-5066/610415/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6804. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------ ON(-1) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O N 1 B1 Variables: B1 1.136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.136 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.136000 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.530133 2 7 0 0.000000 0.000000 -0.605867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 52.4502258 52.4502258 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 26.0862005383 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 6.21D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=974382. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -129.780146575 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (?A) (?A) (?A) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.83457 -13.99061 -0.81627 -0.25836 -0.10276 Alpha occ. eigenvalues -- -0.08945 -0.06026 0.25105 Alpha virt. eigenvalues -- 0.31339 0.67759 1.00108 1.00654 1.01699 Alpha virt. eigenvalues -- 1.06803 1.14061 1.24315 1.25556 1.69564 Alpha virt. eigenvalues -- 1.88962 1.89198 1.93184 1.96174 2.34582 Alpha virt. eigenvalues -- 2.34811 2.82879 2.98373 3.01240 3.22217 Alpha virt. eigenvalues -- 3.70395 3.96502 Condensed to atoms (all electrons): 1 2 1 O 8.416313 0.041764 2 N 0.041764 7.500159 Mulliken charges: 1 1 O -0.458077 2 N -0.541923 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.458077 2 N -0.541923 Electronic spatial extent (au): = 47.0226 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2271 Tot= 1.2271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5267 YY= -10.8979 ZZ= -15.6812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1581 YY= 2.4707 ZZ= -2.3126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.5404 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0363 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8772 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8228 YYYY= -8.1815 ZZZZ= -37.2811 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3340 XXZZ= -9.2271 YYZZ= -6.9934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.608620053831D+01 E-N=-3.641981262164D+02 KE= 1.294360121698D+02 Symmetry A1 KE= 1.171937141808D+02 Symmetry A2 KE= 1.777740426619D-35 Symmetry B1 KE= 8.377620438713D+00 Symmetry B2 KE= 3.864677550253D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.267020160 2 7 -0.000000000 -0.000000000 0.267020160 ------------------------------------------------------------------- Cartesian Forces: Max 0.267020160 RMS 0.154164161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.267020160 RMS 0.267020160 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 R1 1.44880 ITU= 0 Eigenvalues --- 1.44880 RFO step: Lambda=-4.76460886D-02 EMin= 1.44879922D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12617352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14673 0.26702 0.00000 0.17844 0.17844 2.32517 Item Value Threshold Converged? Maximum Force 0.267020 0.000450 NO RMS Force 0.267020 0.000300 NO Maximum Displacement 0.089218 0.001800 NO RMS Displacement 0.126174 0.001200 NO Predicted change in Energy=-2.458156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.047212 2 7 0 0.000000 0.000000 1.183212 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.574198 2 7 0 0.000000 0.000000 -0.656226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.7089160 44.7089160 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 24.0843104878 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 8.33D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-5066/610415/Gau-6804.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (?A) Virtual (?A) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (DLTA) (DLTA) (SG) (?A) (?A) (SG) (SG) (SG) ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=974382. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -129.807642679 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.061837260 2 7 -0.000000000 -0.000000000 0.061837260 ------------------------------------------------------------------- Cartesian Forces: Max 0.061837260 RMS 0.035701759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061837260 RMS 0.061837260 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-02 DEPred=-2.46D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3531D-01 Trust test= 1.12D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.14989 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.14989 RFO step: Lambda= 0.00000000D+00 EMin= 1.14989441D+00 Quartic linear search produced a step of 0.51049. Iteration 1 RMS(Cart)= 0.06440997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32517 0.06184 0.09109 0.00000 0.09109 2.41625 Item Value Threshold Converged? Maximum Force 0.061837 0.000450 NO RMS Force 0.061837 0.000300 NO Maximum Displacement 0.045545 0.001800 NO RMS Displacement 0.064410 0.001200 NO Predicted change in Energy=-8.622194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.071313 2 7 0 0.000000 0.000000 1.207313 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.596693 2 7 0 0.000000 0.000000 -0.681934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.4015272 41.4015272 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.1763653423 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 9.57D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-5066/610415/Gau-6804.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=974382. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -129.810160234 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 0.003067044 2 7 -0.000000000 -0.000000000 -0.003067044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067044 RMS 0.001770759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003067044 RMS 0.003067044 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 2 3 DE= -2.52D-03 DEPred=-8.62D-04 R= 2.92D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7327D-01 Trust test= 2.92D+00 RLast= 9.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.71253 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.71253 RFO step: Lambda= 0.00000000D+00 EMin= 7.12533691D-01 Quartic linear search produced a step of -0.05552. Iteration 1 RMS(Cart)= 0.00357602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41625 -0.00307 -0.00506 0.00000 -0.00506 2.41120 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.003067 0.000300 NO Maximum Displacement 0.002529 0.001800 NO RMS Displacement 0.003576 0.001200 NO Predicted change in Energy=-6.399007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.069975 2 7 0 0.000000 0.000000 1.205975 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.595444 2 7 0 0.000000 0.000000 -0.680507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5753807 41.5753807 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.2249755100 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 9.50D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-5066/610415/Gau-6804.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 (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=974382. 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) = -129.810167988 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.000009984 2 7 -0.000000000 -0.000000000 0.000009984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009984 RMS 0.000005764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009984 RMS 0.000009984 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.75D-06 DEPred=-6.40D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-03 DXNew= 8.4853D-01 1.5172D-02 Trust test= 1.21D+00 RLast= 5.06D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.60844 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.60844 RFO step: Lambda= 0.00000000D+00 EMin= 6.08438797D-01 Quartic linear search produced a step of -0.00322. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41120 0.00001 0.00002 0.00000 0.00002 2.41121 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-8.190616D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.069975 2 7 0 0.000000 0.000000 1.205975 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.595444 2 7 0 0.000000 0.000000 -0.680507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5753807 41.5753807 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 Alpha occ. eigenvalues -- -0.05848 -0.05283 0.20065 Alpha virt. eigenvalues -- 0.26266 0.59681 0.96085 0.99665 1.00976 Alpha virt. eigenvalues -- 1.02386 1.15534 1.23913 1.25133 1.61594 Alpha virt. eigenvalues -- 1.84888 1.87719 1.93772 1.94006 2.27496 Alpha virt. eigenvalues -- 2.27719 2.62842 2.83970 2.86800 3.11428 Alpha virt. eigenvalues -- 3.65048 3.89067 Condensed to atoms (all electrons): 1 2 1 O 8.411396 0.106725 2 N 0.106725 7.375155 Mulliken charges: 1 1 O -0.518121 2 N -0.481879 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.518121 2 N -0.481879 Electronic spatial extent (au): = 51.9578 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9230 Tot= 0.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6745 YY= -11.1504 ZZ= -15.8659 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1109 YY= 2.4132 ZZ= -2.3023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6003 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9706 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7980 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8908 YYYY= -8.5306 ZZZZ= -43.3297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4035 XXZZ= -10.2375 YYZZ= -7.9566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.322497550998D+01 E-N=-3.581767034728D+02 KE= 1.289137651325D+02 Symmetry A1 KE= 1.168619622761D+02 Symmetry A2 KE= 1.676758948143D-35 Symmetry B1 KE= 8.265454482229D+00 Symmetry B2 KE= 3.786348374168D+00 B after Tr= 0.000000 0.000000 0.008816 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O N,1,B1 Variables: B1=1.2759507 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\N1O1(1-)\AVANAARTSEN\06-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\ON(-1)\\-1,1\O, 0.,0.,-0.0699753511\N,0.,0.,1.2059753511\\Version=ES64L-G16RevB.01\HF= -129.810168\RMSD=3.503e-09\RMSF=5.764e-06\Dipole=0.,0.,-0.3631336\Quad rupole=-0.0824155,1.7941421,-1.7117266,0.,0.,0.\PG=C*V [C*(N1O1)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 20:59:49 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-5066/610415/Gau-6804.chk" ------ ON(-1) ------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,-0.0699753511 N,0,0.,0.,1.2059753511 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.069975 2 7 0 0.000000 0.000000 1.205975 --------------------------------------------------------------------- Stoichiometry NO(1-) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.595444 2 7 0 0.000000 0.000000 -0.680507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.5753807 41.5753807 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.2249755100 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 30 RedAO= T EigKep= 9.50D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-5066/610415/Gau-6804.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 (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=974382. 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) = -129.810167988 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.62014368D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=972976. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.96D-15 1.11D-08 XBig12= 1.63D+01 3.56D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.96D-15 1.11D-08 XBig12= 9.02D+00 1.27D+00. 6 vectors produced by pass 2 Test12= 1.96D-15 1.11D-08 XBig12= 1.04D-01 1.40D-01. 6 vectors produced by pass 3 Test12= 1.96D-15 1.11D-08 XBig12= 1.05D-03 1.29D-02. 6 vectors produced by pass 4 Test12= 1.96D-15 1.11D-08 XBig12= 9.39D-06 1.58D-03. 6 vectors produced by pass 5 Test12= 1.96D-15 1.11D-08 XBig12= 1.96D-08 6.68D-05. 2 vectors produced by pass 6 Test12= 1.96D-15 1.11D-08 XBig12= 1.59D-11 1.43D-06. 1 vectors produced by pass 7 Test12= 1.96D-15 1.11D-08 XBig12= 2.47D-14 6.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 8.81 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 (SG) (SG) (SG) (SG) (PI) (SG) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -18.84479 -14.02197 -0.72695 -0.28482 -0.06208 Alpha occ. eigenvalues -- -0.05848 -0.05283 0.20065 Alpha virt. eigenvalues -- 0.26266 0.59681 0.96085 0.99665 1.00976 Alpha virt. eigenvalues -- 1.02386 1.15534 1.23913 1.25133 1.61594 Alpha virt. eigenvalues -- 1.84888 1.87719 1.93772 1.94006 2.27496 Alpha virt. eigenvalues -- 2.27719 2.62842 2.83970 2.86800 3.11428 Alpha virt. eigenvalues -- 3.65048 3.89067 Condensed to atoms (all electrons): 1 2 1 O 8.411396 0.106725 2 N 0.106725 7.375155 Mulliken charges: 1 1 O -0.518121 2 N -0.481879 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.518121 2 N -0.481879 APT charges: 1 1 O -0.576968 2 N -0.423032 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.576968 2 N -0.423032 Electronic spatial extent (au): = 51.9578 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9230 Tot= 0.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6745 YY= -11.1504 ZZ= -15.8659 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1109 YY= 2.4132 ZZ= -2.3023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6003 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9706 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7980 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8908 YYYY= -8.5306 ZZZZ= -43.3297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4035 XXZZ= -10.2375 YYZZ= -7.9566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.322497550998D+01 E-N=-3.581767034613D+02 KE= 1.289137651164D+02 Symmetry A1 KE= 1.168619622763D+02 Symmetry A2 KE= 1.676758950297D-35 Symmetry B1 KE= 8.265454472015D+00 Symmetry B2 KE= 3.786348368016D+00 Exact polarizability: 5.229 0.000 6.312 0.000 0.000 14.886 Approx polarizability: 6.090 -0.000 9.103 -0.000 -0.000 27.687 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 --- -5.1271 -4.0965 -0.0011 0.0007 0.0012 1474.1262 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3020966 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 SG Frequencies -- 1474.1262 Red. masses -- 14.8673 Frc consts -- 19.0350 IR Inten -- 24.3939 Atom AN X Y Z 1 8 -0.00 -0.00 -0.66 2 7 -0.00 -0.00 0.75 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 43.408892 43.408892 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 1.99530 Rotational constant (GHZ): 41.575381 Zero-point vibrational energy 8817.2 (Joules/Mol) 2.10737 (Kcal/Mol) Vibrational temperatures: 2120.94 (Kelvin) Zero-point correction= 0.003358 (Hartree/Particle) Thermal correction to Energy= 0.005724 Thermal correction to Enthalpy= 0.006668 Thermal correction to Gibbs Free Energy= -0.016175 Sum of electronic and zero-point Energies= -129.806810 Sum of electronic and thermal Energies= -129.804444 Sum of electronic and thermal Enthalpies= -129.803500 Sum of electronic and thermal Free Energies= -129.826343 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.592 5.050 48.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.937 Vibrational 2.111 0.082 0.013 Q Log10(Q) Ln(Q) Total Bot 0.275524D+08 7.440159 17.131599 Total V=0 0.965765D+09 8.984872 20.688431 Vib (Bot) 0.285523D-01 -1.544359 -3.556018 Vib (V=0) 0.100081D+01 0.000354 0.000814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.645791D+07 6.810092 15.680817 Rotational 0.149426D+03 2.174426 5.006800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.000009996 2 7 -0.000000000 -0.000000000 0.000009996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009996 RMS 0.000005771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009996 RMS 0.000009996 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 R1 0.61401 ITU= 0 Eigenvalues --- 0.61401 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41120 0.00001 0.00000 0.00002 0.00002 2.41121 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-8.136794D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.276 -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 0.363134D+00 0.922994D+00 0.307877D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.363134D+00 -0.922994D+00 -0.307877D+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 0.880887D+01 0.130534D+01 0.145239D+01 aniso 0.916315D+01 0.135784D+01 0.151080D+01 xx 0.522922D+01 0.774891D+00 0.862183D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.631181D+01 0.935314D+00 0.104068D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.148856D+02 0.220582D+01 0.245430D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.13223425 7 0.00000000 0.00000000 -2.27896313 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.363134D+00 0.922994D+00 0.307877D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.363134D+00 0.922994D+00 0.307877D+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 0.880887D+01 0.130534D+01 0.145239D+01 aniso 0.916315D+01 0.135784D+01 0.151080D+01 xx 0.522922D+01 0.774891D+00 0.862183D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.631181D+01 0.935314D+00 0.104068D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.148856D+02 0.220582D+01 0.245430D+01 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\N1O1(1-)\AVANAARTSEN\06-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\ON(-1)\\-1,1\O,0.,0.,-0.0699753511\N,0.,0.,1.2059753511\\Vers ion=ES64L-G16RevB.01\HF=-129.810168\RMSD=5.253e-10\RMSF=5.771e-06\Zero Point=0.0033583\Thermal=0.0057242\Dipole=0.,0.,-0.3631336\DipoleDeriv= -0.3827359,0.,0.,0.,-0.3827315,0.,0.,0.,-0.9654366,-0.6172641,0.,0.,0. ,-0.6172685,0.,0.,0.,-0.0345634\Polar=5.2292247,0.,6.3118149,0.,0.,14. 8855802\Quadrupole=-0.0824155,1.7941421,-1.7117266,0.,0.,0.\PG=C*V [C* (N1O1)]\NImag=0\\-0.00000743,0.,-0.00000474,0.,0.,0.61400792,0.0000074 3,0.,0.,-0.00000743,0.,0.00000474,0.,0.,-0.00000474,0.,0.,-0.61400792, 0.,0.,0.61400792\\0.,0.,0.00001000,0.,0.,-0.00001000\\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 20:59:53 2019.