Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395570/Gau-523658.inp" -scrdir="/scratch/webmo-1704971/395570/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 523659. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- O3N(-1) D3h ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.26 B2 1.26 B3 1.26 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.26 estimate D2E/DX2 ! ! R2 R(1,3) 1.26 estimate D2E/DX2 ! ! R3 R(1,4) 1.26 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 1.260000 3 8 0 1.091192 0.000000 -0.630000 4 8 0 -1.091192 0.000000 -0.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.260000 0.000000 3 O 1.260000 2.182384 0.000000 4 O 1.260000 2.182384 2.182384 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 -0.000000 1.260000 0.000000 3 8 0 1.091192 -0.630000 0.000000 4 8 0 -1.091192 -0.630000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2679190 13.2679190 6.6339595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1124672800 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.30D-03 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (A2') (A2") (A1') (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1") (E") (E") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. 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) = -280.464264382 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.92259 -18.92259 -18.92255 -14.36183 -1.02507 Alpha occ. eigenvalues -- -0.81003 -0.81003 -0.39629 -0.32784 -0.30634 Alpha occ. eigenvalues -- -0.30634 -0.11428 -0.11428 -0.09382 -0.09382 Alpha occ. eigenvalues -- -0.04230 Alpha virt. eigenvalues -- 0.16578 0.20076 0.24084 0.24084 0.28096 Alpha virt. eigenvalues -- 0.34216 0.34588 0.34588 0.36757 0.36757 Alpha virt. eigenvalues -- 0.42392 0.42676 0.43871 0.43871 0.45386 Alpha virt. eigenvalues -- 0.49600 0.57145 0.57145 0.58285 0.58285 Alpha virt. eigenvalues -- 0.93357 1.01699 1.05780 1.05780 1.16227 Alpha virt. eigenvalues -- 1.20341 1.20341 1.23528 1.23528 1.24528 Alpha virt. eigenvalues -- 1.24528 1.28666 1.28666 1.34050 1.34500 Alpha virt. eigenvalues -- 1.55443 1.63782 1.63782 1.73466 1.73466 Alpha virt. eigenvalues -- 1.75019 1.79289 1.79459 1.79459 2.00847 Alpha virt. eigenvalues -- 2.00847 2.08628 2.12607 2.13055 2.45199 Alpha virt. eigenvalues -- 2.45199 2.63724 2.66165 2.66165 2.90046 Alpha virt. eigenvalues -- 2.90046 3.90963 4.44058 4.44058 4.91555 Alpha virt. eigenvalues -- 4.92931 4.92931 5.11348 5.11348 5.19445 Alpha virt. eigenvalues -- 5.19445 5.22022 5.25751 5.53655 5.53655 Alpha virt. eigenvalues -- 5.76752 6.42519 6.42519 6.95974 6.95974 Alpha virt. eigenvalues -- 6.95999 6.97256 6.98518 6.98518 7.15590 Alpha virt. eigenvalues -- 7.15590 7.17441 7.24330 7.31995 7.31995 Alpha virt. eigenvalues -- 7.40787 7.44394 7.44394 35.65365 50.05923 Alpha virt. eigenvalues -- 50.21296 50.21296 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.725199 0.388352 0.388352 0.388352 2 O 0.388352 8.294636 -0.156536 -0.156536 3 O 0.388352 -0.156536 8.294636 -0.156536 4 O 0.388352 -0.156536 -0.156536 8.294636 Mulliken charges: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 Electronic spatial extent (au): = 198.9272 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= -30.7827 YY= -30.7827 ZZ= -22.9847 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5993 YY= -2.5993 ZZ= 5.1987 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.6997 ZZZ= -0.0000 XYY= 0.0000 XXY= 2.6997 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8477 YYYY= -121.8477 ZZZZ= -21.2848 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -40.6159 XXZZ= -23.0987 YYZZ= -23.0987 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.171124672800D+02 E-N=-9.045727081286D+02 KE= 2.796338098951D+02 Symmetry A1 KE= 1.872559427436D+02 Symmetry A2 KE= 4.776277089865D+00 Symmetry B1 KE= 7.919140005725D+01 Symmetry B2 KE= 8.410190004452D+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 0.000203802 3 8 0.000176498 -0.000000000 -0.000101901 4 8 -0.000176498 0.000000000 -0.000101901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203802 RMS 0.000101901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203802 RMS 0.000133420 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79649 R2 0.00000 0.79649 R3 0.00000 0.00000 0.79649 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03147 ITU= 0 Eigenvalues --- 0.03147 0.25000 0.25000 0.79649 0.79649 Eigenvalues --- 0.79649 RFO step: Lambda=-1.56444852D-07 EMin= 3.14673443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.34D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38106 0.00020 0.00000 0.00026 0.00026 2.38131 R2 2.38106 0.00020 0.00000 0.00026 0.00026 2.38131 R3 2.38106 0.00020 0.00000 0.00026 0.00026 2.38131 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-7.822243D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.26 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.26 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.26 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 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 1.260000 3 8 0 1.091192 -0.000000 -0.630000 4 8 0 -1.091192 0.000000 -0.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.260000 0.000000 3 O 1.260000 2.182384 0.000000 4 O 1.260000 2.182384 2.182384 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.260000 0.000000 3 8 0 1.091192 -0.630000 0.000000 4 8 0 -1.091192 -0.630000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2679190 13.2679190 6.6339595 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 O,1,B3,2,A2,3,D1,0 Variables: B1=1.26000016 B2=1.26000016 B3=1.26000016 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\N1O3(1-)\ESSELMAN\09-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O3N(-1) D3h\\-1,1\N,0.,0.,0 .\O,0.,0.,1.260000161\O,1.0911921482,0.,-0.6300000805\O,-1.0911921482, 0.,-0.6300000805\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-280.4642644 \RMSD=1.278e-09\RMSF=1.019e-04\Dipole=0.,0.,0.\Quadrupole=-1.9325418,3 .8650836,-1.9325418,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ The archive entry for this job was punched. BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 33.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:14:39 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395570/Gau-523659.chk" ----------- O3N(-1) D3h ----------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.260000161 O,0,1.0911921482,0.,-0.6300000805 O,0,-1.0911921482,0.,-0.6300000805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.26 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.26 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.26 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 1.260000 3 8 0 1.091192 -0.000000 -0.630000 4 8 0 -1.091192 0.000000 -0.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.260000 0.000000 3 O 1.260000 2.182384 0.000000 4 O 1.260000 2.182384 2.182384 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 -0.000000 1.260000 0.000000 3 8 0 1.091192 -0.630000 0.000000 4 8 0 -1.091192 -0.630000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2679190 13.2679190 6.6339595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1124672800 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.30D-03 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395570/Gau-523659.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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. 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) = -280.464264382 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 108 NOA= 16 NOB= 16 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.12110302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32376489. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.64D-14 1.11D-08 XBig12= 3.66D+01 4.94D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.64D-14 1.11D-08 XBig12= 2.82D+01 1.90D+00. 9 vectors produced by pass 2 Test12= 1.64D-14 1.11D-08 XBig12= 1.68D-01 1.57D-01. 9 vectors produced by pass 3 Test12= 1.64D-14 1.11D-08 XBig12= 6.79D-03 2.32D-02. 9 vectors produced by pass 4 Test12= 1.64D-14 1.11D-08 XBig12= 1.38D-04 3.51D-03. 9 vectors produced by pass 5 Test12= 1.64D-14 1.11D-08 XBig12= 4.32D-07 2.03D-04. 8 vectors produced by pass 6 Test12= 1.64D-14 1.11D-08 XBig12= 1.95D-09 1.27D-05. 3 vectors produced by pass 7 Test12= 1.64D-14 1.11D-08 XBig12= 7.37D-12 7.61D-07. 3 vectors produced by pass 8 Test12= 1.64D-14 1.11D-08 XBig12= 3.59D-14 6.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 68 with 9 vectors. Isotropic polarizability for W= 0.000000 28.90 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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.92259 -18.92259 -18.92255 -14.36183 -1.02507 Alpha occ. eigenvalues -- -0.81003 -0.81003 -0.39629 -0.32784 -0.30634 Alpha occ. eigenvalues -- -0.30634 -0.11428 -0.11428 -0.09382 -0.09382 Alpha occ. eigenvalues -- -0.04230 Alpha virt. eigenvalues -- 0.16578 0.20076 0.24084 0.24084 0.28096 Alpha virt. eigenvalues -- 0.34216 0.34588 0.34588 0.36757 0.36757 Alpha virt. eigenvalues -- 0.42392 0.42676 0.43871 0.43871 0.45386 Alpha virt. eigenvalues -- 0.49600 0.57145 0.57145 0.58285 0.58285 Alpha virt. eigenvalues -- 0.93357 1.01699 1.05780 1.05780 1.16227 Alpha virt. eigenvalues -- 1.20341 1.20341 1.23528 1.23528 1.24528 Alpha virt. eigenvalues -- 1.24528 1.28666 1.28666 1.34050 1.34500 Alpha virt. eigenvalues -- 1.55443 1.63782 1.63782 1.73466 1.73466 Alpha virt. eigenvalues -- 1.75019 1.79289 1.79459 1.79459 2.00847 Alpha virt. eigenvalues -- 2.00847 2.08628 2.12607 2.13055 2.45199 Alpha virt. eigenvalues -- 2.45199 2.63724 2.66165 2.66165 2.90046 Alpha virt. eigenvalues -- 2.90046 3.90963 4.44058 4.44058 4.91555 Alpha virt. eigenvalues -- 4.92931 4.92931 5.11348 5.11348 5.19445 Alpha virt. eigenvalues -- 5.19445 5.22022 5.25751 5.53655 5.53655 Alpha virt. eigenvalues -- 5.76752 6.42519 6.42519 6.95974 6.95974 Alpha virt. eigenvalues -- 6.95999 6.97256 6.98518 6.98518 7.15590 Alpha virt. eigenvalues -- 7.15590 7.17441 7.24330 7.31995 7.31995 Alpha virt. eigenvalues -- 7.40787 7.44394 7.44394 35.65365 50.05923 Alpha virt. eigenvalues -- 50.21296 50.21296 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.725199 0.388352 0.388352 0.388352 2 O 0.388352 8.294636 -0.156536 -0.156536 3 O 0.388352 -0.156536 8.294636 -0.156536 4 O 0.388352 -0.156536 -0.156536 8.294636 Mulliken charges: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 APT charges: 1 1 N 1.489404 2 O -0.829807 3 O -0.829803 4 O -0.829803 Sum of APT charges = -1.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.489404 2 O -0.829807 3 O -0.829803 4 O -0.829803 Electronic spatial extent (au): = 198.9272 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= -30.7827 YY= -30.7827 ZZ= -22.9847 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5993 YY= -2.5993 ZZ= 5.1987 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.6997 ZZZ= -0.0000 XYY= -0.0000 XXY= 2.6997 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8477 YYYY= -121.8477 ZZZZ= -21.2848 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -40.6159 XXZZ= -23.0987 YYZZ= -23.0987 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.171124672800D+02 E-N=-9.045727078255D+02 KE= 2.796338098278D+02 Symmetry A1 KE= 1.872559427232D+02 Symmetry A2 KE= 4.776277066874D+00 Symmetry B1 KE= 7.919140006686D+01 Symmetry B2 KE= 8.410189970880D+00 Exact polarizability: 34.499 -0.000 34.499 0.000 -0.000 17.713 Approx polarizability: 54.148 -0.000 54.148 0.000 0.000 22.982 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 --- -12.4751 -12.1134 -12.1134 -0.0030 0.0034 0.0876 Low frequencies --- 703.3408 703.3408 842.2876 Diagonal vibrational polarizability: 8.2614916 8.2614652 0.3145638 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 E' E' A2" Frequencies -- 703.3408 703.3408 842.2876 Red. masses -- 15.8564 15.8563 14.4084 Frc consts -- 4.6215 4.6215 6.0226 IR Inten -- 0.1973 0.1974 8.2927 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.26 0.00 -0.26 0.00 -0.00 0.00 -0.00 0.89 2 8 -0.00 0.47 -0.00 0.63 0.00 0.00 0.00 0.00 -0.26 3 8 -0.48 -0.35 -0.00 -0.20 0.48 0.00 0.00 0.00 -0.26 4 8 0.48 -0.35 -0.00 -0.20 -0.48 0.00 -0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 1063.2905 1374.0967 1374.1162 Red. masses -- 15.9949 14.5227 14.5227 Frc consts -- 10.6546 16.1560 16.1564 IR Inten -- 0.0000 578.8888 578.9037 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 0.86 0.00 -0.00 -0.00 0.86 0.00 2 8 -0.00 0.58 0.00 -0.10 -0.00 0.00 0.00 -0.41 -0.00 3 8 0.50 -0.29 0.00 -0.33 0.13 0.00 0.13 -0.17 -0.00 4 8 -0.50 -0.29 0.00 -0.33 -0.13 0.00 -0.13 -0.17 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 61.98782 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 136.022929 136.022929 272.045857 X -0.527041 0.849840 0.000000 Y 0.849840 0.527041 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.63676 0.63676 0.31838 Rotational constants (GHZ): 13.26792 13.26792 6.63396 Zero-point vibrational energy 36249.7 (Joules/Mol) 8.66388 (Kcal/Mol) Vibrational temperatures: 1011.95 1011.95 1211.86 1529.84 1977.02 (Kelvin) 1977.05 Zero-point correction= 0.013807 (Hartree/Particle) Thermal correction to Energy= 0.016974 Thermal correction to Enthalpy= 0.017919 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -280.450458 Sum of electronic and thermal Energies= -280.447290 Sum of electronic and thermal Enthalpies= -280.446346 Sum of electronic and thermal Free Energies= -280.474265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.652 8.735 58.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.292 Rotational 0.889 2.981 19.575 Vibrational 8.874 2.773 0.892 Q Log10(Q) Ln(Q) Total Bot 0.397900D+05 4.599774 10.591371 Total V=0 0.892160D+11 10.950443 25.214327 Vib (Bot) 0.490042D-06 -6.309767 -14.528775 Vib (V=0) 0.109876D+01 0.040902 0.094180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191829D+08 7.282913 16.769528 Rotational 0.423280D+04 3.626628 8.350618 ***** 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 0.000203790 3 8 0.000176487 -0.000000000 -0.000101895 4 8 -0.000176487 0.000000000 -0.000101895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203790 RMS 0.000101895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203790 RMS 0.000133412 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50351 R2 0.09042 0.50351 R3 0.09042 0.09042 0.50351 A1 0.02825 0.02826 -0.05651 0.24749 A2 0.02825 -0.05651 0.02826 -0.12374 0.24749 A3 -0.05651 0.02825 0.02825 -0.12375 -0.12375 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24749 D1 -0.00000 0.13762 ITU= 0 Eigenvalues --- 0.13762 0.30485 0.30486 0.47947 0.47947 Eigenvalues --- 0.68435 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.95D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38106 0.00020 0.00000 0.00030 0.00030 2.38135 R2 2.38106 0.00020 0.00000 0.00030 0.00030 2.38135 R3 2.38106 0.00020 0.00000 0.00030 0.00030 2.38135 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-9.102895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.26 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.26 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.26 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 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 0.289037D+02 0.428309D+01 0.476558D+01 aniso 0.167860D+02 0.248742D+01 0.276763D+01 xx 0.344991D+02 0.511224D+01 0.568813D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.177131D+02 0.262481D+01 0.292049D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.344990D+02 0.511223D+01 0.568812D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\N1O3(1-)\ESSELMAN\09-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\O3N(-1) D3h\\-1,1\N,0.,0.,0.\O,0.,0.,1.260000161\O,1.09 11921482,0.,-0.6300000805\O,-1.0911921482,0.,-0.6300000805\\Version=ES 64L-G16RevC.01\State=1-A1'\HF=-280.4642644\RMSD=3.314e-10\RMSF=1.019e- 04\ZeroPoint=0.0138068\Thermal=0.0169743\ETot=-280.44729\HTot=-280.446 3458\GTot=-280.4742646\Dipole=0.,0.,0.\DipoleDeriv=2.1952052,0.,0.,0., 0.0777564,0.,0.,0.,2.1952492,-0.5322897,0.,0.,0.,-0.3592514,0.,0.,0.,- 1.5978807,-1.3314703,0.,0.4613846,0.,-0.359252,0.,0.4614119,0.,-0.7986 859,-1.3314703,0.,-0.4613846,0.,-0.359252,0.,-0.4614119,0.,-0.7986859\ Polar=34.4990808,0.,17.7130913,0.,0.,34.4990112\Quadrupole=-1.9325419, 3.8650837,-1.9325419,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\NImag=0\\0.72917 263,0.,0.29102638,0.,0.,0.72920100,-0.13469878,0.,0.,0.13087263,0.,-0. 09700888,0.,0.,0.03227708,0.,0.,-0.35143112,0.,0.,0.50350782,-0.297242 47,0.,0.09384871,0.00191328,0.,0.06050747,0.41034902,0.,-0.09700881,0. ,0.,0.03236590,0.,0.,0.03227708,0.09384595,0.,-0.18888340,0.07450910,0 .,-0.07603857,-0.16135577,0.,0.22403143,-0.29724247,0.,-0.09384871,0.0 0191328,0.,-0.06050747,-0.11501449,0.,-0.00700081,0.41034902,0.,-0.097 00881,0.,0.,0.03236590,0.,0.,0.03236590,0.,0.,0.03227708,-0.09384595,0 .,-0.18888340,-0.07450910,0.,-0.07603857,0.00700081,0.,0.04088921,0.16 135577,0.,0.22403143\\0.,0.,0.,0.,0.,-0.00020379,-0.00017649,0.,0.0001 0189,0.00017649,0.,0.00010189\\\@ The archive entry for this job was punched. IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:14:44 2026.