Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556264/Gau-8331.inp" -scrdir="/scratch/webmo-13362/556264/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8332. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ----------------- O2N(+1) nitronium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.258 B2 1.258 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.258 estimate D2E/DX2 ! ! R2 R(1,3) 1.258 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-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 8 0 0.000000 0.000000 1.258000 3 8 0 0.000000 0.000000 -1.258000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.258000 0.000000 3 O 1.258000 2.516000 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.258000 3 8 0 0.000000 0.000000 -1.258000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.9826075 9.9826075 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5735440163 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 1.63D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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) = -204.657447729 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0134 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.70691 -19.70691 -15.02145 -1.60709 -1.51113 Alpha occ. eigenvalues -- -1.04755 -0.93417 -0.90945 -0.90945 -0.74920 Alpha occ. eigenvalues -- -0.74920 Alpha virt. eigenvalues -- -0.48791 -0.48791 -0.39358 0.05675 0.24680 Alpha virt. eigenvalues -- 0.26086 0.29489 0.29489 0.47037 0.53164 Alpha virt. eigenvalues -- 0.53164 0.62981 0.66254 0.66254 0.97068 Alpha virt. eigenvalues -- 0.97068 1.01829 1.06055 1.06055 1.36925 Alpha virt. eigenvalues -- 1.36925 1.51559 1.58659 1.58659 1.64192 Alpha virt. eigenvalues -- 1.64192 2.01835 2.40690 2.40690 2.47203 Alpha virt. eigenvalues -- 2.50578 3.15523 3.41070 3.91656 Condensed to atoms (all electrons): 1 2 3 1 N 5.508833 0.246520 0.246520 2 O 0.246520 7.800127 -0.047584 3 O 0.246520 -0.047584 7.800127 Mulliken charges: 1 1 N 0.998127 2 O 0.000936 3 O 0.000936 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.998127 2 O 0.000936 3 O 0.000936 Electronic spatial extent (au): = 117.0688 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2712 YY= -13.2712 ZZ= -9.2971 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3247 YY= -1.3247 ZZ= 2.6494 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7496 YYYY= -8.7496 ZZZZ= -81.5753 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9165 XXZZ= -17.3145 YYZZ= -17.3145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.057354401628D+01 E-N=-5.931710609792D+02 KE= 2.019593422517D+02 Symmetry AG KE= 1.137562618417D+02 Symmetry B1G KE= 7.609646676750D-34 Symmetry B2G KE= 5.255698813097D+00 Symmetry B3G KE= 5.255698813097D+00 Symmetry AU KE= 2.008461644938D-34 Symmetry B1U KE= 6.948887394469D+01 Symmetry B2U KE= 4.101404419559D+00 Symmetry B3U KE= 4.101404419559D+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 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 -0.000000000 -0.188323461 3 8 -0.000000000 -0.000000000 0.188323461 ------------------------------------------------------------------- Cartesian Forces: Max 0.188323461 RMS 0.088776531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.188323461 RMS 0.133164796 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 A1 A2 R1 0.80350 R2 0.00000 0.80350 A1 0.00000 0.00000 0.03173 A2 0.00000 0.00000 0.00000 0.03173 ITU= 0 Eigenvalues --- 0.03173 0.03173 0.80350 0.80350 RFO step: Lambda=-8.02612324D-02 EMin= 3.17319273D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37728 -0.18832 0.00000 -0.21213 -0.21213 2.16514 R2 2.37728 -0.18832 0.00000 -0.21213 -0.21213 2.16514 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.188323 0.000450 NO RMS Force 0.133165 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-4.374155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 8 0 0.000000 0.000000 1.145745 3 8 0 0.000000 0.000000 -1.145745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.145745 0.000000 3 O 1.145745 2.291489 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.145745 3 8 0 0.000000 0.000000 -1.145745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.0345448 12.0345448 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.5082959317 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 9.66D-04 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556264/Gau-8332.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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) 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=10963408. 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) = -204.710625669 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0099 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 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 -0.000000000 -0.037387694 3 8 -0.000000000 -0.000000000 0.037387694 ------------------------------------------------------------------- Cartesian Forces: Max 0.037387694 RMS 0.017624728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037387694 RMS 0.026437092 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.32D-02 DEPred=-4.37D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.75751 R2 -0.04599 0.75751 A1 0.00000 0.00000 0.03173 A2 -0.00000 -0.00000 -0.00000 0.03173 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03173 0.03173 0.71152 0.80350 RFO step: Lambda= 0.00000000D+00 EMin= 3.17319273D-02 Quartic linear search produced a step of 0.15155. Iteration 1 RMS(Cart)= 0.02273230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16514 -0.03739 -0.03215 -0.00000 -0.03215 2.13300 R2 2.16514 -0.03739 -0.03215 0.00000 -0.03215 2.13300 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037388 0.000450 NO RMS Force 0.026437 0.000300 NO Maximum Displacement 0.032148 0.001800 NO RMS Displacement 0.022732 0.001200 NO Predicted change in Energy=-1.668539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 8 0 0.000000 0.000000 1.128732 3 8 0 0.000000 0.000000 -1.128732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.128732 0.000000 3 O 1.128732 2.257465 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.128732 3 8 0 0.000000 0.000000 -1.128732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.4000459 12.4000459 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.5107034287 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 9.04D-04 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556264/Gau-8332.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) 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=10963408. 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) = -204.711826396 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0092 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 0.000000000 0.000000000 0.000000000 2 8 -0.000000000 -0.000000000 0.000903704 3 8 -0.000000000 -0.000000000 -0.000903704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903704 RMS 0.000426010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000903704 RMS 0.000639015 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.67D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 8.4853D-01 1.3639D-01 Trust test= 7.20D-01 RLast= 4.55D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.99729 R2 0.19379 0.99729 A1 0.00000 0.00000 0.03173 A2 -0.00000 -0.00000 -0.00000 0.03173 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03173 0.03173 0.80350 1.19109 RFO step: Lambda= 0.00000000D+00 EMin= 3.17319273D-02 Quartic linear search produced a step of -0.02212. Iteration 1 RMS(Cart)= 0.00050279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13300 0.00090 0.00071 -0.00000 0.00071 2.13371 R2 2.13300 0.00090 0.00071 0.00000 0.00071 2.13371 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.829553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.129109 0.000000 3 O 1.129109 2.258217 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.3917827 12.3917827 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.4882054941 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 9.05D-04 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556264/Gau-8332.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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) = -204.711827038 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0092 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 0.000000000 0.000000000 0.000000000 2 8 -0.000000000 -0.000000000 -0.000000409 3 8 -0.000000000 -0.000000000 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000409 RMS 0.000000193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000409 RMS 0.000000289 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 DE= -6.42D-07 DEPred=-6.83D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.01D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.99638 R2 0.19289 0.99638 A1 0.00000 0.00000 0.03173 A2 -0.00000 -0.00000 -0.00000 0.03173 ITU= 0 1 1 0 Eigenvalues --- 0.03173 0.03173 0.80350 1.18927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.77331807D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99955 0.00045 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.73D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13371 -0.00000 -0.00000 -0.00000 -0.00000 2.13371 R2 2.13371 -0.00000 -0.00000 0.00000 -0.00000 2.13371 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.402069D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1291 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1291 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.129109 0.000000 3 O 1.129109 2.258217 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.3917827 12.3917827 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.69257 -19.69254 -15.02661 -1.71843 -1.61298 Alpha occ. eigenvalues -- -1.01523 -0.98285 -0.98285 -0.94598 -0.76650 Alpha occ. eigenvalues -- -0.76650 Alpha virt. eigenvalues -- -0.42297 -0.42297 -0.26761 0.19334 0.24826 Alpha virt. eigenvalues -- 0.26859 0.26859 0.29975 0.44171 0.53496 Alpha virt. eigenvalues -- 0.53496 0.67815 0.67815 0.68459 0.98490 Alpha virt. eigenvalues -- 0.98490 1.03744 1.03744 1.08662 1.34871 Alpha virt. eigenvalues -- 1.34871 1.67593 1.67593 1.70698 1.79362 Alpha virt. eigenvalues -- 1.79362 2.32882 2.49941 2.59577 2.61440 Alpha virt. eigenvalues -- 2.61440 3.33153 3.67513 4.48102 Condensed to atoms (all electrons): 1 2 3 1 N 5.151196 0.328746 0.328746 2 O 0.328746 7.846597 -0.079687 3 O 0.328746 -0.079687 7.846597 Mulliken charges: 1 1 N 1.191312 2 O -0.095656 3 O -0.095656 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.191312 2 O -0.095656 3 O -0.095656 Electronic spatial extent (au): = 99.8097 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7243 YY= -12.7243 ZZ= -10.8221 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6341 YY= -0.6341 ZZ= 1.2681 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0274 YYYY= -8.0274 ZZZZ= -71.2828 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6758 XXZZ= -14.2509 YYZZ= -14.2509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.748820549410D+01 E-N=-6.071653354137D+02 KE= 2.028455405960D+02 Symmetry AG KE= 1.140838091824D+02 Symmetry B1G KE= 1.384450058027D-33 Symmetry B2G KE= 5.299891289517D+00 Symmetry B3G KE= 5.299891289517D+00 Symmetry AU KE= 3.177263302966D-34 Symmetry B1U KE= 6.984945612493D+01 Symmetry B2U KE= 4.156246354810D+00 Symmetry B3U KE= 4.156246354810D+00 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: N O,1,B1 O,1,B2,2,A1 Variables: B1=1.12910868 B2=1.12910868 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\N1O2(1+)\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2N(+1) nitronium\ \1,1\N,0.,0.,0.\O,0.,0.,1.1291086763\O,0.,0.,-1.1291086763\\Version=ES 64L-G16RevC.01\State=1-SGG\HF=-204.711827\RMSD=4.211e-09\RMSF=1.929e-0 7\Dipole=0.,0.,0.\Quadrupole=-0.4714106,-0.4714106,0.9428212,0.,0.,0.\ PG=D*H [O(N1),C*(O1.O1)]\\@ The archive entry for this job was punched. IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 59.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:26:51 2020. 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-13362/556264/Gau-8332.chk" ----------------- O2N(+1) nitronium ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.1291086763 O,0,0.,0.,-1.1291086763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1291 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1291 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.129109 0.000000 3 O 1.129109 2.258217 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.129109 3 8 0 0.000000 0.000000 -1.129109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.3917827 12.3917827 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.4882054941 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 9.05D-04 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556264/Gau-8332.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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) = -204.711827038 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 **** Warning!!: The largest alpha MO coefficient is 0.15286716D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=10924231. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 4.28D+01 4.49D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 2.01D+01 1.83D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 6.81D-02 8.15D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 3.19D-04 6.94D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 2.38D-06 5.75D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 2.74D-08 9.20D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 6.44D-11 3.21D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 2.34D-14 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 11.28 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.69257 -19.69254 -15.02661 -1.71843 -1.61298 Alpha occ. eigenvalues -- -1.01523 -0.98285 -0.98285 -0.94598 -0.76650 Alpha occ. eigenvalues -- -0.76650 Alpha virt. eigenvalues -- -0.42297 -0.42297 -0.26761 0.19334 0.24826 Alpha virt. eigenvalues -- 0.26859 0.26859 0.29975 0.44171 0.53496 Alpha virt. eigenvalues -- 0.53496 0.67815 0.67815 0.68459 0.98490 Alpha virt. eigenvalues -- 0.98490 1.03744 1.03744 1.08662 1.34871 Alpha virt. eigenvalues -- 1.34871 1.67593 1.67593 1.70698 1.79362 Alpha virt. eigenvalues -- 1.79362 2.32882 2.49941 2.59577 2.61440 Alpha virt. eigenvalues -- 2.61440 3.33153 3.67513 4.48102 Condensed to atoms (all electrons): 1 2 3 1 N 5.151196 0.328746 0.328746 2 O 0.328746 7.846597 -0.079687 3 O 0.328746 -0.079687 7.846597 Mulliken charges: 1 1 N 1.191312 2 O -0.095656 3 O -0.095656 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.191312 2 O -0.095656 3 O -0.095656 APT charges: 1 1 N 1.107602 2 O -0.053801 3 O -0.053801 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.107602 2 O -0.053801 3 O -0.053801 Electronic spatial extent (au): = 99.8097 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7243 YY= -12.7243 ZZ= -10.8221 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6341 YY= -0.6341 ZZ= 1.2681 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0274 YYYY= -8.0274 ZZZZ= -71.2828 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6758 XXZZ= -14.2509 YYZZ= -14.2509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.748820549410D+01 E-N=-6.071653353172D+02 KE= 2.028455404802D+02 Symmetry AG KE= 1.140838091816D+02 Symmetry B1G KE= 1.384450081996D-33 Symmetry B2G KE= 5.299891264843D+00 Symmetry B3G KE= 5.299891264843D+00 Symmetry AU KE= 3.177263432488D-34 Symmetry B1U KE= 6.984945607958D+01 Symmetry B2U KE= 4.156246344668D+00 Symmetry B3U KE= 4.156246344668D+00 Exact polarizability: 5.972 0.000 5.972 -0.000 0.000 21.895 Approx polarizability: 8.018 -0.000 8.018 -0.000 -0.000 63.929 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 --- -0.0016 -0.0012 -0.0012 1.4665 1.4665 628.1637 Low frequencies --- 628.1637 1448.2502 2448.3653 Diagonal vibrational polarizability: 0.6338901 0.6338901 1.4558533 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 PIU PIU SGG Frequencies -- 628.1637 628.1637 1448.2502 Red. masses -- 14.5549 14.5549 15.9949 Frc consts -- 3.3838 3.3838 19.7660 IR Inten -- 9.2945 9.2945 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.85 0.00 -0.00 -0.00 0.85 0.00 0.00 0.00 -0.00 2 8 -0.37 -0.00 -0.00 0.00 -0.37 -0.00 -0.00 -0.00 0.71 3 8 -0.37 -0.00 0.00 0.00 -0.37 0.00 -0.00 -0.00 -0.71 4 SGU Frequencies -- 2448.3653 Red. masses -- 14.5549 Frc consts -- 51.4058 IR Inten -- 324.2925 Atom AN X Y Z 1 7 0.00 -0.00 0.85 2 8 -0.00 0.00 -0.37 3 8 -0.00 0.00 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 45.99290 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 145.640159 145.640159 X -0.000000 0.707107 0.707107 Y -0.000000 0.707107 -0.707107 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.59471 Rotational constant (GHZ): 12.391783 Zero-point vibrational energy 30821.4 (Joules/Mol) 7.36650 (Kcal/Mol) Vibrational temperatures: 903.79 903.79 2083.71 3522.65 (Kelvin) Zero-point correction= 0.011739 (Hartree/Particle) Thermal correction to Energy= 0.014396 Thermal correction to Enthalpy= 0.015340 Thermal correction to Gibbs Free Energy= -0.008982 Sum of electronic and zero-point Energies= -204.700088 Sum of electronic and thermal Energies= -204.697431 Sum of electronic and thermal Enthalpies= -204.696487 Sum of electronic and thermal Free Energies= -204.720809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.034 7.005 51.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.592 1.987 12.965 Vibrational 7.552 2.037 0.822 Q Log10(Q) Ln(Q) Total Bot 0.135290D+05 4.131265 9.512589 Total V=0 0.339585D+10 9.530948 21.945820 Vib (Bot) 0.440227D-05 -5.356323 -12.333391 Vib (V=0) 0.110499D+01 0.043360 0.099840 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122600D+08 7.088490 16.321852 Rotational 0.250668D+03 2.399098 5.524128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 0.000000000 -0.000000371 3 8 -0.000000000 -0.000000000 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000371 RMS 0.000000175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000371 RMS 0.000000263 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 A1 A2 R1 1.18716 R2 0.08242 1.18716 A1 0.00000 0.00000 0.16553 A2 0.00000 -0.00000 -0.00000 0.16553 ITU= 0 Eigenvalues --- 0.16553 0.16553 1.10474 1.26958 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.90D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 R2 2.13371 -0.00000 0.00000 -0.00000 -0.00000 2.13371 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.085792D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1291 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1291 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 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 0.112793D+02 0.167142D+01 0.185971D+01 aniso 0.159234D+02 0.235961D+01 0.262542D+01 xx 0.597151D+01 0.884887D+00 0.984569D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.597151D+01 0.884887D+00 0.984569D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.218949D+02 0.324450D+01 0.360999D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\N1O2(1+)\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O2N(+1) nitronium\\1,1\N,0.,0.,0.\O,0.,0.,1.1291086763\O,0.,0.,- 1.1291086763\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-204.711827\RMSD =1.063e-09\RMSF=1.750e-07\ZeroPoint=0.0117393\Thermal=0.0143961\ETot=- 204.6974309\HTot=-204.6964867\GTot=-204.7208087\Dipole=0.,0.,0.\Dipole Deriv=0.6091879,0.,0.,0.,0.6091879,0.,0.,0.,2.1044308,0.1954061,0.,0., 0.,0.1954061,0.,0.,0.,-0.5522154,0.1954061,0.,0.,0.,0.1954061,0.,0.,0. ,-0.5522154\Polar=5.9715119,0.,5.9715119,0.,0.,21.8949428\Quadrupole=- 0.4714108,-0.4714108,0.9428215,0.,0.,0.\PG=D*H [O(N1),C*(O1.O1)]\NImag =0\\0.14543922,0.,0.14543922,0.,0.,2.20947125,-0.07271961,0.,0.,0.0363 6046,0.,-0.07271961,0.,0.,0.03636046,0.,0.,-1.10473563,0.,0.,1.1871585 1,-0.07271961,0.,0.,0.03635915,0.,0.,0.03636046,0.,-0.07271961,0.,0.,0 .03635915,0.,0.,0.03636046,0.,0.,-1.10473563,0.,0.,-0.08242288,0.,0.,1 .18715851\\0.,0.,0.,0.,0.,0.00000037,0.,0.,-0.00000037\\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:26:54 2020.