Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385405/Gau-2651.inp" -scrdir="/scratch/webmo-1704971/385405/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2652. 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 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- HO3N nitric acid ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 Variables: B1 1.48 B2 1.05 B3 1.258 B4 1.48 A1 120. A2 120. A3 120. D1 180. D2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.48 estimate D2E/DX2 ! ! R2 R(1,4) 1.258 estimate D2E/DX2 ! ! R3 R(1,5) 1.48 estimate D2E/DX2 ! ! R4 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 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= 21 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 1.480000 3 1 0 0.909327 0.000000 2.005000 4 8 0 -1.089460 0.000000 -0.629000 5 8 0 1.281718 0.000000 -0.740000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.480000 0.000000 3 H 2.201568 1.050000 0.000000 4 O 1.258000 2.373774 3.306524 0.000000 5 O 1.480000 2.563435 2.770144 2.373774 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.118417 0.000000 2 8 0 -0.955873 -1.011498 0.000000 3 1 0 -0.600718 -1.999610 -0.000000 4 8 0 -0.425509 1.302269 0.000000 5 8 0 1.456471 -0.144436 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2126712 9.2366527 5.0645953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.8714425290 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.27D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -280.906537467 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26305 -19.24648 -19.19706 -14.62923 -1.22738 Alpha occ. eigenvalues -- -1.08763 -0.99194 -0.74672 -0.60767 -0.55471 Alpha occ. eigenvalues -- -0.54387 -0.46692 -0.39996 -0.37829 -0.33400 Alpha occ. eigenvalues -- -0.32134 Alpha virt. eigenvalues -- -0.14995 -0.09583 -0.01741 0.03869 0.06344 Alpha virt. eigenvalues -- 0.08799 0.09852 0.11114 0.15943 0.16910 Alpha virt. eigenvalues -- 0.18752 0.19346 0.20106 0.24021 0.24986 Alpha virt. eigenvalues -- 0.25623 0.26582 0.26640 0.31686 0.34733 Alpha virt. eigenvalues -- 0.38891 0.44006 0.69850 0.74448 0.81476 Alpha virt. eigenvalues -- 0.84393 0.85843 0.93305 0.94022 0.97491 Alpha virt. eigenvalues -- 0.97508 1.01750 1.01976 1.05353 1.09187 Alpha virt. eigenvalues -- 1.09759 1.11658 1.20279 1.27697 1.36404 Alpha virt. eigenvalues -- 1.39953 1.43468 1.46624 1.47977 1.49476 Alpha virt. eigenvalues -- 1.54005 1.58085 1.60679 1.64952 1.68246 Alpha virt. eigenvalues -- 1.73909 1.81260 1.84534 2.02543 2.10758 Alpha virt. eigenvalues -- 2.17159 2.29141 2.34144 2.39131 2.42567 Alpha virt. eigenvalues -- 2.54333 2.84074 3.61328 4.00732 4.11857 Alpha virt. eigenvalues -- 4.63169 4.65747 4.71548 4.85366 4.88989 Alpha virt. eigenvalues -- 4.90423 4.94142 4.96031 4.99721 5.06156 Alpha virt. eigenvalues -- 5.17901 5.37704 5.62540 5.95378 6.63269 Alpha virt. eigenvalues -- 6.66448 6.68767 6.68900 6.71400 6.76356 Alpha virt. eigenvalues -- 6.79695 6.85492 6.86014 6.88477 6.99279 Alpha virt. eigenvalues -- 7.10475 7.17314 7.21439 7.25668 35.21087 Alpha virt. eigenvalues -- 49.78265 49.81409 49.84318 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.073814 0.210039 0.016132 0.379962 0.320578 2 O 0.210039 7.781909 0.227939 -0.055566 -0.058498 3 H 0.016132 0.227939 0.430455 0.004801 -0.000880 4 O 0.379962 -0.055566 0.004801 7.786182 -0.077011 5 O 0.320578 -0.058498 -0.000880 -0.077011 7.992644 Mulliken charges: 1 1 N -0.000526 2 O -0.105824 3 H 0.321554 4 O -0.038369 5 O -0.176834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000526 2 O 0.215729 4 O -0.038369 5 O -0.176834 Electronic spatial extent (au): = 234.8206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4228 Y= -2.7349 Z= 0.0000 Tot= 3.0829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4292 YY= -17.0114 ZZ= -22.1298 XY= 1.5565 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5724 YY= 4.8454 ZZ= -0.2730 XY= 1.5565 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0095 YYY= -17.4393 ZZZ= 0.0000 XYY= -4.5417 XXY= -0.0373 XXZ= 0.0000 XZZ= -0.4810 YZZ= 0.5380 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.9943 YYYY= -81.8526 ZZZZ= -18.3045 XXXY= -5.6608 XXXZ= 0.0000 YYYX= 5.0368 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -40.8892 XXZZ= -25.4131 YYZZ= -23.0643 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.0869 N-N= 1.138714425290D+02 E-N=-8.897555960324D+02 KE= 2.791718167725D+02 Symmetry A' KE= 2.655930475899D+02 Symmetry A" KE= 1.357876918266D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.053604013 0.000000000 -0.098281794 2 8 0.006066098 0.000000000 -0.011084577 3 1 -0.032853319 -0.000000000 -0.053186798 4 8 0.081643650 0.000000000 0.079273977 5 8 -0.108460441 -0.000000000 0.083279192 ------------------------------------------------------------------- Cartesian Forces: Max 0.108460441 RMS 0.056715479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135568927 RMS 0.062923554 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34570 R2 0.00000 0.80350 R3 0.00000 0.00000 0.34570 R4 0.00000 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00237 D2 0.00000 0.00000 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03173 ITU= 0 Eigenvalues --- 0.00237 0.02194 0.16000 0.25000 0.25000 Eigenvalues --- 0.34570 0.34570 0.39877 0.80350 RFO step: Lambda=-9.19004870D-02 EMin= 2.36558332D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.13085511 RMS(Int)= 0.00504637 Iteration 2 RMS(Cart)= 0.00453847 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.36D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79679 -0.06427 0.00000 -0.09390 -0.09390 2.70289 R2 2.37728 -0.11034 0.00000 -0.07879 -0.07879 2.29849 R3 2.79679 -0.13557 0.00000 -0.19807 -0.19807 2.59872 R4 1.98421 -0.05505 0.00000 -0.07173 -0.07173 1.91249 A1 2.09440 -0.02743 0.00000 -0.05129 -0.05129 2.04311 A2 2.09440 -0.01131 0.00000 -0.02114 -0.02114 2.07325 A3 2.09440 0.03873 0.00000 0.07243 0.07243 2.16683 A4 2.09440 -0.05880 0.00000 -0.14924 -0.14924 1.94515 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.135569 0.000450 NO RMS Force 0.062924 0.000300 NO Maximum Displacement 0.307087 0.001800 NO RMS Displacement 0.129995 0.001200 NO Predicted change in Energy=-4.410909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020104 -0.000000 0.013782 2 8 0 -0.024222 -0.000000 1.443403 3 1 0 0.905809 0.000000 1.842496 4 8 0 -1.045372 -0.000000 -0.572872 5 8 0 1.245264 0.000000 -0.610810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.430308 0.000000 3 H 2.031913 1.012044 0.000000 4 O 1.216307 2.260113 3.105014 0.000000 5 O 1.375184 2.414826 2.476679 2.290951 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.125222 -0.000000 2 8 0 -0.684803 -1.130496 0.000000 3 1 0 -0.035016 -1.906390 0.000000 4 8 0 -0.685997 1.129616 -0.000000 5 8 0 1.375177 0.129610 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9752714 10.5239836 5.6014103 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5029127881 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.20D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994193 0.000000 0.000000 -0.107609 Ang= -12.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.957252701 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0050 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 0.066141950 0.000000000 -0.068399881 2 8 0.012791481 0.000000000 -0.009752326 3 1 -0.022432379 -0.000000000 -0.028527095 4 8 0.039422969 0.000000000 0.040083307 5 8 -0.095924020 -0.000000000 0.066595995 ------------------------------------------------------------------- Cartesian Forces: Max 0.095924020 RMS 0.042760047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115706276 RMS 0.043558218 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.07D-02 DEPred=-4.41D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34813 R2 0.01229 0.84366 R3 -0.04688 -0.08573 0.20754 R4 0.00215 0.01083 -0.04130 0.40066 A1 0.00975 0.02373 -0.01188 0.00860 0.25934 A2 -0.01121 -0.02292 -0.01640 -0.00988 -0.00566 A3 0.00146 -0.00081 0.02828 0.00129 -0.00368 A4 0.01088 0.02856 -0.02762 0.00959 0.01285 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.24979 A3 0.00586 0.24782 A4 -0.00952 -0.00333 0.17685 D1 0.00000 0.00000 -0.00000 0.00237 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00237 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02268 0.14837 0.18460 0.25751 Eigenvalues --- 0.26287 0.35901 0.41160 0.85983 RFO step: Lambda=-1.61219222D-02 EMin= 2.36558332D-03 Quartic linear search produced a step of 1.22096. Iteration 1 RMS(Cart)= 0.12970446 RMS(Int)= 0.07871231 Iteration 2 RMS(Cart)= 0.05256224 RMS(Int)= 0.01832685 Iteration 3 RMS(Cart)= 0.01610644 RMS(Int)= 0.00002430 Iteration 4 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70289 -0.03796 -0.11465 0.00356 -0.11109 2.59180 R2 2.29849 -0.05387 -0.09620 0.00875 -0.08745 2.21103 R3 2.59872 -0.11571 -0.24184 -0.20922 -0.45106 2.14767 R4 1.91249 -0.03186 -0.08757 0.00103 -0.08654 1.82594 A1 2.04311 -0.01101 -0.06262 0.05516 -0.00747 2.03564 A2 2.07325 -0.01498 -0.02582 -0.06357 -0.08939 1.98387 A3 2.16683 0.02599 0.08844 0.00841 0.09685 2.26368 A4 1.94515 -0.03322 -0.18222 0.11251 -0.06970 1.87545 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.115706 0.000450 NO RMS Force 0.043558 0.000300 NO Maximum Displacement 0.371525 0.001800 NO RMS Displacement 0.171063 0.001200 NO Predicted change in Energy=-4.959445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.050824 0.000000 0.006852 2 8 0 0.004839 -0.000000 1.377600 3 1 0 0.916356 -0.000000 1.698180 4 8 0 -0.976880 -0.000000 -0.552425 5 8 0 1.106444 0.000000 -0.414207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.371520 0.000000 3 H 1.899931 0.966248 0.000000 4 O 1.170028 2.165357 2.941015 0.000000 5 O 1.136496 2.103356 2.120923 2.087904 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.152135 -0.000000 2 8 0 -0.248479 -1.196689 -0.000000 3 1 0 0.605511 -1.648725 0.000000 4 8 0 -0.933546 0.857442 -0.000000 5 8 0 1.106336 0.412219 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7060862 12.3541567 6.7139565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.7382588095 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 8.89D-04 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.988797 0.000000 -0.000000 -0.149267 Ang= -17.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.974223497 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0011 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 -0.050230997 -0.000000000 0.042572240 2 8 -0.030470146 -0.000000000 0.038670824 3 1 0.006066794 0.000000000 -0.005579566 4 8 -0.055625929 -0.000000000 -0.014994215 5 8 0.130260277 0.000000000 -0.060669284 ------------------------------------------------------------------- Cartesian Forces: Max 0.130260277 RMS 0.045309985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143467764 RMS 0.048798412 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.70D-02 DEPred=-4.96D-02 R= 3.42D-01 Trust test= 3.42D-01 RLast= 5.03D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37561 R2 0.05011 0.89294 R3 0.05023 0.04659 0.55007 R4 0.01232 0.02253 -0.00645 0.40251 A1 0.00195 0.01151 -0.04017 0.00448 0.26077 A2 0.00265 -0.00390 0.03256 -0.00479 -0.00962 A3 -0.00459 -0.00761 0.00761 0.00031 -0.00115 A4 0.01902 0.04011 0.00131 0.01289 0.01072 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.25678 A3 0.00284 0.24831 A4 -0.00541 -0.00531 0.17922 D1 0.00000 0.00000 -0.00000 0.00237 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00237 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02407 0.17357 0.24672 0.25930 Eigenvalues --- 0.35870 0.40562 0.56351 0.90881 RFO step: Lambda=-8.07794463D-03 EMin= 2.36558332D-03 Quartic linear search produced a step of -0.33094. Iteration 1 RMS(Cart)= 0.07237746 RMS(Int)= 0.00220118 Iteration 2 RMS(Cart)= 0.00227648 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59180 0.03389 0.03677 0.00167 0.03844 2.63024 R2 2.21103 0.05603 0.02894 0.01980 0.04874 2.25977 R3 2.14767 0.14347 0.14927 0.01138 0.16065 2.30832 R4 1.82594 0.00387 0.02864 -0.03723 -0.00859 1.81735 A1 2.03564 -0.02557 0.00247 -0.07296 -0.07049 1.96516 A2 1.98387 0.02148 0.02958 -0.00780 0.02178 2.00564 A3 2.26368 0.00410 -0.03205 0.08076 0.04871 2.31239 A4 1.87545 -0.01329 0.02307 -0.14061 -0.11755 1.75790 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.143468 0.000450 NO RMS Force 0.048798 0.000300 NO Maximum Displacement 0.168732 0.001800 NO RMS Displacement 0.073271 0.001200 NO Predicted change in Energy=-1.923744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.056813 0.000000 0.013998 2 8 0 -0.033611 -0.000000 1.402919 3 1 0 0.897687 -0.000000 1.642821 4 8 0 -1.015037 -0.000000 -0.516209 5 8 0 1.195733 0.000000 -0.427529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.391861 0.000000 3 H 1.833067 0.961701 0.000000 4 O 1.195819 2.155516 2.884428 0.000000 5 O 1.221509 2.204955 2.091694 2.212548 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.156537 -0.000000 2 8 0 -0.270998 -1.208687 0.000000 3 1 0 0.621005 -1.568133 0.000000 4 8 0 -0.993447 0.822154 0.000000 5 8 0 1.186819 0.445580 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7469480 12.5207736 6.3164243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.6251600262 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.04D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.000000 -0.000000 -0.007286 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.986142317 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0029 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 0.000314482 0.000000000 -0.000471358 2 8 -0.002665731 -0.000000000 0.004681390 3 1 0.010083041 0.000000000 0.009553523 4 8 0.005899149 0.000000000 -0.010710087 5 8 -0.013630941 -0.000000000 -0.003053468 ------------------------------------------------------------------- Cartesian Forces: Max 0.013630941 RMS 0.006147695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015182983 RMS 0.009597151 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.19D-02 DEPred=-1.92D-02 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.7994D-01 Trust test= 6.20D-01 RLast= 2.27D-01 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38392 R2 0.05262 0.90189 R3 0.06079 0.11705 0.82188 R4 0.02746 0.03287 -0.02292 0.41068 A1 0.01619 0.01265 -0.10273 0.01272 0.27617 A2 0.00526 0.00504 0.06378 -0.00533 -0.01556 A3 -0.02145 -0.01770 0.03896 -0.00739 -0.01061 A4 0.03924 0.05352 -0.03633 0.02000 0.01955 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.26053 A3 0.00503 0.25558 A4 -0.00816 -0.01138 0.18313 D1 0.00000 -0.00000 0.00000 0.00237 D2 -0.00000 0.00000 0.00000 -0.00000 0.00237 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02444 0.16755 0.24588 0.25580 Eigenvalues --- 0.36751 0.42852 0.77588 1.00263 RFO step: Lambda=-2.31211742D-03 EMin= 2.36558332D-03 Quartic linear search produced a step of -0.15552. Iteration 1 RMS(Cart)= 0.04765350 RMS(Int)= 0.00087166 Iteration 2 RMS(Cart)= 0.00068701 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63024 0.01372 -0.00598 0.02867 0.02269 2.65292 R2 2.25977 -0.00054 -0.00758 -0.00079 -0.00837 2.25140 R3 2.30832 -0.01161 -0.02499 0.01604 -0.00895 2.29937 R4 1.81735 0.01215 0.00134 0.02201 0.02335 1.84070 A1 1.96516 0.01242 0.01096 0.02786 0.03882 2.00398 A2 2.00564 0.00276 -0.00339 0.01990 0.01652 2.02216 A3 2.31239 -0.01518 -0.00758 -0.04776 -0.05534 2.25705 A4 1.75790 0.01224 0.01828 0.04770 0.06598 1.82388 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015183 0.000450 NO RMS Force 0.009597 0.000300 NO Maximum Displacement 0.114605 0.001800 NO RMS Displacement 0.047659 0.001200 NO Predicted change in Energy=-1.303750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049824 0.000000 0.009826 2 8 0 -0.021658 -0.000000 1.411872 3 1 0 0.907727 0.000000 1.703468 4 8 0 -1.004656 -0.000000 -0.544685 5 8 0 1.170348 0.000000 -0.464481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.403867 0.000000 3 H 1.898531 0.974056 0.000000 4 O 1.191391 2.189612 2.951508 0.000000 5 O 1.216775 2.222967 2.183798 2.176483 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.148431 0.000000 2 8 0 -0.310814 -1.220597 -0.000000 3 1 0 0.554812 -1.667223 -0.000000 4 8 0 -0.943791 0.875529 -0.000000 5 8 0 1.185254 0.423594 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1037000 12.0248557 6.2705594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.2698776783 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999842 -0.000000 0.000000 0.017753 Ang= 2.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.987153474 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0030 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 0.013012917 0.000000000 -0.006743936 2 8 -0.003089380 -0.000000000 0.003718333 3 1 -0.000236759 0.000000000 -0.003027581 4 8 -0.006263432 -0.000000000 0.001634893 5 8 -0.003423346 -0.000000000 0.004418291 ------------------------------------------------------------------- Cartesian Forces: Max 0.013012917 RMS 0.004622793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369437 RMS 0.003371640 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.01D-03 DEPred=-1.30D-03 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.1435D+00 3.0602D-01 Trust test= 7.76D-01 RLast= 1.02D-01 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35676 R2 0.02071 0.89383 R3 0.10471 0.12467 0.84042 R4 0.01902 0.01657 0.01054 0.40961 A1 0.02266 0.00028 -0.06885 0.02052 0.29121 A2 0.00570 -0.00431 0.07767 -0.00245 -0.00812 A3 -0.02836 0.00403 -0.00882 -0.01807 -0.03309 A4 0.04384 0.04093 0.00170 0.02671 0.03429 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A4 D1 D2 A2 0.26365 A3 -0.00553 0.28862 A4 -0.00119 -0.03311 0.19741 D1 0.00000 -0.00000 0.00000 0.00237 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02381 0.17304 0.25066 0.28682 Eigenvalues --- 0.36370 0.44013 0.76388 1.01328 RFO step: Lambda=-1.73213550D-04 EMin= 2.36558332D-03 Quartic linear search produced a step of -0.22762. Iteration 1 RMS(Cart)= 0.01123203 RMS(Int)= 0.00010642 Iteration 2 RMS(Cart)= 0.00010476 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65292 0.00086 -0.00516 0.01487 0.00971 2.66263 R2 2.25140 0.00478 0.00190 0.00557 0.00748 2.25888 R3 2.29937 -0.00487 0.00204 -0.01093 -0.00889 2.29048 R4 1.84070 -0.00113 -0.00531 0.00494 -0.00038 1.84032 A1 2.00398 -0.00445 -0.00884 -0.00481 -0.01364 1.99033 A2 2.02216 -0.00092 -0.00376 0.00250 -0.00126 2.02090 A3 2.25705 0.00537 0.01260 0.00231 0.01490 2.27195 A4 1.82388 -0.00519 -0.01502 -0.01040 -0.02542 1.79846 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.027591 0.001800 NO RMS Displacement 0.011260 0.001200 NO Predicted change in Energy=-1.790264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054198 0.000000 0.008258 2 8 0 -0.026735 -0.000000 1.414936 3 1 0 0.907802 0.000000 1.688867 4 8 0 -1.007717 -0.000000 -0.540556 5 8 0 1.174036 0.000000 -0.455505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.409005 0.000000 3 H 1.884964 0.973857 0.000000 4 O 1.195349 2.187755 2.939309 0.000000 5 O 1.212069 2.222701 2.160836 2.183409 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.152487 0.000000 2 8 0 -0.273176 -1.229783 -0.000000 3 1 0 0.614936 -1.629350 -0.000000 4 8 0 -0.976569 0.841813 0.000000 5 8 0 1.172879 0.458212 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0197588 12.0751373 6.2648347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.2121702524 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999867 0.000000 0.000000 -0.016314 Ang= -1.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.987344294 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0030 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 0.000508850 0.000000000 -0.002531433 2 8 0.000988670 0.000000000 0.000944910 3 1 -0.000638784 -0.000000000 0.000055898 4 8 0.000209884 0.000000000 0.000452857 5 8 -0.001068621 -0.000000000 0.001077769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531433 RMS 0.000875642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399662 RMS 0.000640902 Search for a local minimum. Step number 6 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.91D-04 DEPred=-1.79D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.1435D+00 1.0757D-01 Trust test= 1.07D+00 RLast= 3.59D-02 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32763 R2 -0.00069 0.91378 R3 0.13234 0.13578 0.79175 R4 0.01629 0.02727 0.00479 0.41068 A1 0.02798 -0.00796 -0.07709 0.01232 0.29115 A2 0.00874 0.00306 0.06711 -0.00272 -0.01579 A3 -0.03671 0.00490 0.00998 -0.00959 -0.02537 A4 0.04612 0.02404 -0.00592 0.01546 0.03937 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.26351 A3 0.00227 0.27309 A4 -0.01253 -0.02684 0.21120 D1 -0.00000 0.00000 -0.00000 0.00237 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00237 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02396 0.18319 0.23646 0.25692 Eigenvalues --- 0.36801 0.42661 0.74479 1.01682 RFO step: Lambda=-1.17379374D-05 EMin= 2.36558332D-03 Quartic linear search produced a step of 0.05648. Iteration 1 RMS(Cart)= 0.00147214 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66263 0.00098 0.00055 0.00377 0.00431 2.66695 R2 2.25888 -0.00039 0.00042 -0.00051 -0.00009 2.25880 R3 2.29048 -0.00140 -0.00050 -0.00192 -0.00242 2.28806 R4 1.84032 -0.00060 -0.00002 -0.00154 -0.00156 1.83876 A1 1.99033 -0.00001 -0.00077 -0.00032 -0.00109 1.98924 A2 2.02090 -0.00067 -0.00007 -0.00201 -0.00208 2.01882 A3 2.27195 0.00068 0.00084 0.00233 0.00317 2.27513 A4 1.79846 0.00043 -0.00144 0.00307 0.00164 1.80010 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-6.421487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054415 0.000000 0.006382 2 8 0 -0.025839 -0.000000 1.415386 3 1 0 0.907614 0.000000 1.690078 4 8 0 -1.008372 -0.000000 -0.540643 5 8 0 1.173766 0.000000 -0.455203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.411288 0.000000 3 H 1.887533 0.973031 0.000000 4 O 1.195304 2.188931 2.940598 0.000000 5 O 1.210788 2.222196 2.161729 2.183810 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.154116 0.000000 2 8 0 -0.269139 -1.231271 -0.000000 3 1 0 0.618856 -1.629083 0.000000 4 8 0 -0.979504 0.839188 -0.000000 5 8 0 1.171286 0.460867 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0207588 12.0641753 6.2621140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.1968281053 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001439 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.987351337 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0030 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 -0.000285259 -0.000000000 -0.000577968 2 8 -0.000170873 -0.000000000 0.000310132 3 1 0.000095715 0.000000000 0.000001806 4 8 0.000553433 0.000000000 0.000260171 5 8 -0.000193016 -0.000000000 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577968 RMS 0.000253144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611145 RMS 0.000219337 Search for a local minimum. Step number 7 out of a maximum of 21 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 2 3 4 5 6 7 DE= -7.04D-06 DEPred=-6.42D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-03 DXNew= 1.1435D+00 2.0169D-02 Trust test= 1.10D+00 RLast= 6.72D-03 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28368 R2 0.03197 0.93190 R3 0.16188 0.05690 0.77555 R4 0.01850 0.00134 0.00175 0.42682 A1 0.03046 -0.01118 -0.08284 0.01366 0.29027 A2 0.01398 -0.03473 0.07008 0.01033 -0.01480 A3 -0.04443 0.04592 0.01276 -0.02399 -0.02547 A4 0.04039 0.04143 -0.01024 0.00816 0.03724 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.27681 A3 -0.01201 0.28748 A4 -0.01969 -0.01756 0.21261 D1 -0.00000 0.00000 -0.00000 0.00237 D2 0.00000 -0.00000 0.00000 -0.00000 0.00237 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.02400 0.17730 0.19977 0.27534 Eigenvalues --- 0.35676 0.44245 0.81526 0.96824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.06937045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17307 -0.17307 Iteration 1 RMS(Cart)= 0.00049963 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.30D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66695 0.00032 0.00075 0.00086 0.00160 2.66855 R2 2.25880 -0.00061 -0.00001 -0.00065 -0.00066 2.25814 R3 2.28806 -0.00018 -0.00042 -0.00017 -0.00059 2.28747 R4 1.83876 0.00009 -0.00027 0.00044 0.00017 1.83893 A1 1.98924 -0.00002 -0.00019 -0.00018 -0.00037 1.98887 A2 2.01882 0.00009 -0.00036 0.00062 0.00026 2.01907 A3 2.27513 -0.00007 0.00055 -0.00044 0.00011 2.27524 A4 1.80010 -0.00005 0.00028 -0.00062 -0.00033 1.79976 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-5.346869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054516 0.000000 0.006000 2 8 0 -0.025981 -0.000000 1.415840 3 1 0 0.907611 0.000000 1.690377 4 8 0 -1.008086 -0.000000 -0.540619 5 8 0 1.173525 0.000000 -0.455599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.412137 0.000000 3 H 1.888094 0.973121 0.000000 4 O 1.194954 2.189124 2.940619 0.000000 5 O 1.210477 2.222858 2.162388 2.183267 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.154428 0.000000 2 8 0 -0.268175 -1.232011 -0.000000 3 1 0 0.620356 -1.628844 -0.000000 4 8 0 -0.980026 0.838142 0.000000 5 8 0 1.170657 0.462350 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0246432 12.0579941 6.2613460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.1941212777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000496 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.987351911 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0030 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 -0.000308105 -0.000000000 -0.000089354 2 8 0.000027392 0.000000000 0.000054872 3 1 0.000005522 0.000000000 -0.000002174 4 8 0.000143095 0.000000000 0.000057739 5 8 0.000132096 0.000000000 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308105 RMS 0.000099470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153655 RMS 0.000066531 Search for a local minimum. Step number 8 out of a maximum of 21 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 2 3 4 5 6 7 8 DE= -5.74D-07 DEPred=-5.35D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.93D-03 DXMaxT set to 6.80D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26231 R2 0.10026 0.81857 R3 0.11818 0.09225 0.80953 R4 0.01657 0.01322 -0.00600 0.42854 A1 0.02176 0.00568 -0.05878 0.01138 0.29592 A2 0.02564 -0.05246 0.03491 0.01276 -0.02182 A3 -0.04741 0.04678 0.02387 -0.02414 -0.02410 A4 0.04816 0.04544 -0.01402 0.00827 0.04147 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.28457 A3 -0.01275 0.28685 A4 -0.02468 -0.01679 0.22042 D1 -0.00000 0.00000 0.00000 0.00237 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00237 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03173 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.02400 0.16385 0.21114 0.29783 Eigenvalues --- 0.35352 0.44218 0.74144 0.94674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.02161585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04285 -0.01235 -0.03049 Iteration 1 RMS(Cart)= 0.00012844 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.44D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66855 0.00005 0.00020 0.00006 0.00026 2.66881 R2 2.25814 -0.00015 -0.00003 -0.00022 -0.00025 2.25789 R3 2.28747 0.00013 -0.00010 0.00026 0.00016 2.28763 R4 1.83893 0.00000 -0.00004 0.00006 0.00002 1.83895 A1 1.98887 0.00004 -0.00005 0.00021 0.00016 1.98903 A2 2.01907 -0.00006 -0.00005 -0.00022 -0.00027 2.01880 A3 2.27524 0.00001 0.00010 0.00001 0.00011 2.27535 A4 1.79976 -0.00001 0.00004 -0.00010 -0.00007 1.79970 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-5.096733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.195 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.2105 -DE/DX = 0.0001 ! ! R4 R(2,3) 0.9731 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.9541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6843 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 130.3616 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.1189 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054516 0.000000 0.006000 2 8 0 -0.025981 -0.000000 1.415840 3 1 0 0.907611 0.000000 1.690377 4 8 0 -1.008086 -0.000000 -0.540619 5 8 0 1.173525 0.000000 -0.455599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.412137 0.000000 3 H 1.888094 0.973121 0.000000 4 O 1.194954 2.189124 2.940619 0.000000 5 O 1.210477 2.222858 2.162388 2.183267 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.154428 0.000000 2 8 0 -0.268175 -1.232011 -0.000000 3 1 0 0.620356 -1.628844 0.000000 4 8 0 -0.980026 0.838142 -0.000000 5 8 0 1.170657 0.462350 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0246432 12.0579941 6.2613460 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23720 -19.20877 -19.20741 -14.63778 -1.31631 Alpha occ. eigenvalues -- -1.13362 -1.10165 -0.72235 -0.61386 -0.60368 Alpha occ. eigenvalues -- -0.57342 -0.50190 -0.39342 -0.37849 -0.36646 Alpha occ. eigenvalues -- -0.34505 Alpha virt. eigenvalues -- -0.09495 -0.01552 0.03464 0.05791 0.07947 Alpha virt. eigenvalues -- 0.09291 0.11767 0.15952 0.16422 0.17321 Alpha virt. eigenvalues -- 0.18758 0.20542 0.23756 0.26027 0.26430 Alpha virt. eigenvalues -- 0.27448 0.27990 0.33629 0.35732 0.37327 Alpha virt. eigenvalues -- 0.39841 0.48492 0.68613 0.74515 0.79823 Alpha virt. eigenvalues -- 0.84931 0.87876 0.92257 0.95199 0.98264 Alpha virt. eigenvalues -- 0.99329 0.99559 1.00013 1.04779 1.05630 Alpha virt. eigenvalues -- 1.08916 1.10485 1.22133 1.26295 1.32167 Alpha virt. eigenvalues -- 1.46488 1.47734 1.48883 1.51304 1.52667 Alpha virt. eigenvalues -- 1.58393 1.65947 1.69393 1.75181 1.83944 Alpha virt. eigenvalues -- 1.84890 1.94342 1.99060 2.10527 2.23964 Alpha virt. eigenvalues -- 2.29931 2.42182 2.47323 2.52708 2.64976 Alpha virt. eigenvalues -- 2.69815 2.92154 3.64370 4.07634 4.30533 Alpha virt. eigenvalues -- 4.62747 4.64144 4.66600 4.82522 4.86909 Alpha virt. eigenvalues -- 4.92049 4.96022 4.99306 5.12302 5.20418 Alpha virt. eigenvalues -- 5.38140 5.62000 5.98589 6.26196 6.66996 Alpha virt. eigenvalues -- 6.68119 6.70752 6.72105 6.72438 6.82008 Alpha virt. eigenvalues -- 6.90520 6.90617 6.91201 6.96945 7.06369 Alpha virt. eigenvalues -- 7.11754 7.18492 7.20526 7.25973 35.42349 Alpha virt. eigenvalues -- 49.79951 49.91428 49.95119 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.761606 0.228166 0.017563 0.427700 0.377006 2 O 0.228166 7.849168 0.246101 -0.096330 -0.099344 3 H 0.017563 0.246101 0.444184 0.009368 0.005190 4 O 0.427700 -0.096330 0.009368 7.866886 -0.067583 5 O 0.377006 -0.099344 0.005190 -0.067583 7.982484 Mulliken charges: 1 1 N 0.187959 2 O -0.127761 3 H 0.277594 4 O -0.140041 5 O -0.197751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.187959 2 O 0.149833 4 O -0.140041 5 O -0.197751 Electronic spatial extent (au): = 199.0325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1291 Y= -2.0711 Z= 0.0000 Tot= 2.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4328 YY= -20.7371 ZZ= -21.2806 XY= -2.5661 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2826 YY= 1.4131 ZZ= 0.8696 XY= -2.5661 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1838 YYY= -7.8436 ZZZ= 0.0000 XYY= 4.8519 XXY= -2.7168 XXZ= 0.0000 XZZ= 0.1387 YZZ= 0.4217 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0601 YYYY= -95.3982 ZZZZ= -16.7692 XXXY= -0.9763 XXXZ= 0.0000 YYYX= -7.0989 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.6756 XXZZ= -19.2072 YYZZ= -21.1142 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.2079 N-N= 1.261941212777D+02 E-N=-9.146974138614D+02 KE= 2.801553681071D+02 Symmetry A' KE= 2.664819035990D+02 Symmetry A" KE= 1.367346450812D+01 B after Tr= -0.008789 0.000000 -0.124100 Rot= 0.999820 0.000000 -0.018971 0.000000 Ang= -2.17 deg. Final structure in terms of initial Z-matrix: N O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 Variables: B1=1.41213686 B2=0.97312111 B3=1.194954 B4=1.21047656 A1=103.11892866 A2=113.95411473 A3=115.68431651 D1=180. D2=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H1N1O3\ESSELMAN\04-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\HO3N nitric acid\\0,1\N,0.054 5160445,0.,0.0059996802\O,-0.0259811977,0.,1.4158403454\H,0.9076108472 ,0.,1.6903773783\O,-1.0080861216,0.,-0.5406187425\O,1.1735247412,0.,-0 .4555986613\\Version=ES64L-G16RevC.01\State=1-A'\HF=-280.9873519\RMSD= 7.442e-09\RMSF=9.947e-05\Dipole=0.5491382,0.,0.7481681\Quadrupole=-1.1 426853,0.6464936,0.4961917,0.,2.2036133,0.\PG=CS [SG(H1N1O3)]\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 3 minutes 58.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:31:04 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-1704971/385405/Gau-2652.chk" ---------------- HO3N nitric acid ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0545160445,0.,0.0059996802 O,0,-0.0259811977,0.,1.4158403454 H,0,0.9076108472,0.,1.6903773783 O,0,-1.0080861216,0.,-0.5406187425 O,0,1.1735247412,0.,-0.4555986613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.195 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.2105 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9731 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.9541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.6843 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 130.3616 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.1189 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 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 0.054516 0.000000 0.006000 2 8 0 -0.025981 -0.000000 1.415840 3 1 0 0.907611 -0.000000 1.690377 4 8 0 -1.008086 -0.000000 -0.540619 5 8 0 1.173525 0.000000 -0.455599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.412137 0.000000 3 H 1.888094 0.973121 0.000000 4 O 1.194954 2.189124 2.940619 0.000000 5 O 1.210477 2.222858 2.162388 2.183267 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.154428 -0.000000 2 8 0 -0.268175 -1.232011 0.000000 3 1 0 0.620356 -1.628844 0.000000 4 8 0 -0.980026 0.838142 -0.000000 5 8 0 1.170657 0.462350 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0246432 12.0579941 6.2613460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.1941212777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385405/Gau-2652.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. 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) = -280.987351911 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 114 NOA= 16 NOB= 16 NVA= 98 NVB= 98 **** Warning!!: The largest alpha MO coefficient is 0.11651896D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=36607321. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.71D-15 5.56D-09 XBig12= 3.88D+01 5.32D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.71D-15 5.56D-09 XBig12= 2.91D+01 1.62D+00. 15 vectors produced by pass 2 Test12= 8.71D-15 5.56D-09 XBig12= 6.05D-01 1.92D-01. 15 vectors produced by pass 3 Test12= 8.71D-15 5.56D-09 XBig12= 1.19D-02 3.65D-02. 15 vectors produced by pass 4 Test12= 8.71D-15 5.56D-09 XBig12= 5.72D-05 1.92D-03. 15 vectors produced by pass 5 Test12= 8.71D-15 5.56D-09 XBig12= 1.24D-07 6.16D-05. 9 vectors produced by pass 6 Test12= 8.71D-15 5.56D-09 XBig12= 1.89D-10 3.17D-06. 3 vectors produced by pass 7 Test12= 8.71D-15 5.56D-09 XBig12= 2.63D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 24.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23720 -19.20876 -19.20741 -14.63778 -1.31631 Alpha occ. eigenvalues -- -1.13362 -1.10165 -0.72235 -0.61386 -0.60368 Alpha occ. eigenvalues -- -0.57342 -0.50190 -0.39342 -0.37849 -0.36646 Alpha occ. eigenvalues -- -0.34505 Alpha virt. eigenvalues -- -0.09495 -0.01552 0.03464 0.05791 0.07947 Alpha virt. eigenvalues -- 0.09291 0.11767 0.15952 0.16422 0.17321 Alpha virt. eigenvalues -- 0.18758 0.20542 0.23756 0.26027 0.26430 Alpha virt. eigenvalues -- 0.27448 0.27990 0.33629 0.35732 0.37327 Alpha virt. eigenvalues -- 0.39841 0.48492 0.68613 0.74515 0.79823 Alpha virt. eigenvalues -- 0.84931 0.87876 0.92257 0.95199 0.98264 Alpha virt. eigenvalues -- 0.99329 0.99559 1.00013 1.04779 1.05630 Alpha virt. eigenvalues -- 1.08916 1.10485 1.22133 1.26295 1.32167 Alpha virt. eigenvalues -- 1.46488 1.47734 1.48883 1.51304 1.52667 Alpha virt. eigenvalues -- 1.58393 1.65947 1.69393 1.75181 1.83944 Alpha virt. eigenvalues -- 1.84890 1.94342 1.99060 2.10527 2.23964 Alpha virt. eigenvalues -- 2.29931 2.42182 2.47323 2.52708 2.64976 Alpha virt. eigenvalues -- 2.69815 2.92154 3.64370 4.07634 4.30533 Alpha virt. eigenvalues -- 4.62747 4.64144 4.66600 4.82522 4.86909 Alpha virt. eigenvalues -- 4.92049 4.96022 4.99306 5.12302 5.20418 Alpha virt. eigenvalues -- 5.38140 5.62000 5.98589 6.26196 6.66996 Alpha virt. eigenvalues -- 6.68119 6.70752 6.72105 6.72438 6.82008 Alpha virt. eigenvalues -- 6.90520 6.90617 6.91201 6.96945 7.06369 Alpha virt. eigenvalues -- 7.11754 7.18492 7.20526 7.25973 35.42349 Alpha virt. eigenvalues -- 49.79951 49.91428 49.95119 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.761606 0.228166 0.017563 0.427700 0.377006 2 O 0.228166 7.849168 0.246101 -0.096330 -0.099344 3 H 0.017563 0.246101 0.444184 0.009368 0.005190 4 O 0.427700 -0.096330 0.009368 7.866886 -0.067583 5 O 0.377006 -0.099344 0.005190 -0.067583 7.982484 Mulliken charges: 1 1 N 0.187959 2 O -0.127761 3 H 0.277594 4 O -0.140041 5 O -0.197752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.187959 2 O 0.149833 4 O -0.140041 5 O -0.197752 APT charges: 1 1 N 1.529422 2 O -0.590637 3 H 0.301403 4 O -0.597273 5 O -0.642915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.529422 2 O -0.289234 4 O -0.597273 5 O -0.642915 Electronic spatial extent (au): = 199.0325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1291 Y= -2.0711 Z= -0.0000 Tot= 2.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4328 YY= -20.7371 ZZ= -21.2806 XY= -2.5661 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2826 YY= 1.4131 ZZ= 0.8696 XY= -2.5661 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1838 YYY= -7.8436 ZZZ= -0.0000 XYY= 4.8519 XXY= -2.7168 XXZ= -0.0000 XZZ= 0.1387 YZZ= 0.4217 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0601 YYYY= -95.3982 ZZZZ= -16.7692 XXXY= -0.9763 XXXZ= -0.0000 YYYX= -7.0989 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.6756 XXZZ= -19.2072 YYZZ= -21.1142 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.2079 N-N= 1.261941212777D+02 E-N=-9.146974097101D+02 KE= 2.801553661908D+02 Symmetry A' KE= 2.664819022468D+02 Symmetry A" KE= 1.367346394398D+01 Exact polarizability: 30.372 -1.627 28.128 0.000 0.000 14.311 Approx polarizability: 58.340 -4.355 42.123 0.000 -0.000 19.166 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7802 0.0002 0.0003 0.0013 1.5724 4.5034 Low frequencies --- 475.6506 585.6655 650.3484 Diagonal vibrational polarizability: 4.7690603 12.4412415 15.4112670 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 475.6506 585.6655 650.3484 Red. masses -- 1.1050 5.4331 13.3257 Frc consts -- 0.1473 1.0980 3.3207 IR Inten -- 126.1884 7.5788 14.0089 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.19 0.01 -0.00 0.02 -0.01 -0.00 2 8 0.00 -0.00 -0.07 0.31 -0.03 0.00 0.07 0.68 -0.00 3 1 0.00 0.00 1.00 0.59 0.60 -0.00 -0.06 0.42 0.00 4 8 0.00 0.00 0.03 -0.05 0.27 -0.00 -0.28 -0.36 0.00 5 8 -0.00 -0.00 -0.02 -0.13 -0.28 0.00 0.19 -0.34 0.00 4 5 6 A" A' A' Frequencies -- 781.7706 902.6399 1321.2151 Red. masses -- 14.0395 14.9619 2.2840 Frc consts -- 5.0554 7.1823 2.3490 IR Inten -- 9.1162 185.9865 62.5489 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.88 0.10 0.64 0.00 -0.10 -0.16 0.00 2 8 0.00 0.00 -0.19 -0.06 -0.38 -0.00 -0.08 -0.03 -0.00 3 1 0.00 0.00 -0.17 0.06 -0.10 -0.00 0.35 0.89 0.00 4 8 0.00 -0.00 -0.29 -0.46 0.00 -0.00 -0.04 0.03 -0.00 5 8 -0.00 -0.00 -0.28 0.42 -0.17 -0.00 0.19 0.08 -0.00 7 8 9 A' A' A' Frequencies -- 1344.5617 1737.5736 3724.1233 Red. masses -- 2.6033 6.2938 1.0661 Frc consts -- 2.7729 11.1957 8.7119 IR Inten -- 314.8121 419.1611 100.2819 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.19 -0.00 0.52 -0.14 0.00 -0.00 0.00 -0.00 2 8 -0.08 -0.03 0.00 -0.08 -0.02 -0.00 -0.06 0.03 -0.00 3 1 0.33 0.88 -0.00 0.28 0.73 -0.00 0.91 -0.42 0.00 4 8 0.17 -0.16 0.00 -0.21 0.13 -0.00 0.00 -0.00 0.00 5 8 -0.12 -0.04 0.00 -0.18 -0.03 -0.00 -0.00 -0.00 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 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Molecular mass: 62.99564 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 138.563581 149.671760 288.235341 X -0.064065 0.997946 0.000000 Y 0.997946 0.064065 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62508 0.57869 0.30050 Rotational constants (GHZ): 13.02464 12.05799 6.26135 Zero-point vibrational energy 68926.1 (Joules/Mol) 16.47374 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 684.36 842.64 935.71 1124.79 1298.70 (Kelvin) 1900.93 1934.52 2499.98 5358.18 Zero-point correction= 0.026253 (Hartree/Particle) Thermal correction to Energy= 0.029789 Thermal correction to Enthalpy= 0.030733 Thermal correction to Gibbs Free Energy= 0.000502 Sum of electronic and zero-point Energies= -280.961099 Sum of electronic and thermal Energies= -280.957563 Sum of electronic and thermal Enthalpies= -280.956619 Sum of electronic and thermal Free Energies= -280.986850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.693 10.731 63.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.341 Rotational 0.889 2.981 23.307 Vibrational 16.915 4.769 1.980 Vibration 1 0.832 1.304 0.722 Vibration 2 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.587875D+00 -0.230715 -0.531242 Total V=0 0.699231D+12 11.844620 27.273246 Vib (Bot) 0.108081D-11 -11.966249 -27.553306 Vib (Bot) 1 0.352925D+00 -0.452318 -1.041500 Vib (Bot) 2 0.258708D+00 -0.587190 -1.352055 Vib (V=0) 0.128554D+01 0.109087 0.251182 Vib (V=0) 1 0.111201D+01 0.046109 0.106169 Vib (V=0) 2 0.106297D+01 0.026519 0.061062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196526D+08 7.293420 16.793719 Rotational 0.276767D+05 4.442114 10.228345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000308185 -0.000000000 -0.000089199 2 8 0.000027395 -0.000000000 0.000054806 3 1 0.000005525 0.000000000 -0.000002190 4 8 0.000143123 0.000000000 0.000057715 5 8 0.000132142 0.000000000 -0.000021133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308185 RMS 0.000099481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153670 RMS 0.000066540 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23983 R2 0.07331 0.73839 R3 0.07536 0.10040 0.67228 R4 0.00386 -0.00475 -0.00640 0.49850 A1 0.03592 0.03086 -0.05959 0.00727 0.22191 A2 0.02021 -0.05837 0.03790 -0.01131 -0.11405 A3 -0.05613 0.02751 0.02169 0.00404 -0.10785 A4 0.04253 0.01398 0.01018 0.01483 0.04138 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.22936 A3 -0.11531 0.22316 A4 -0.03149 -0.00989 0.21374 D1 0.00000 -0.00000 0.00000 0.01809 D2 -0.00000 0.00000 -0.00000 -0.00375 0.01466 D3 -0.00000 0.00000 -0.00000 -0.02583 0.02177 D3 D3 0.05630 ITU= 0 Eigenvalues --- 0.01244 0.07660 0.16231 0.20479 0.32848 Eigenvalues --- 0.37804 0.50030 0.63073 0.83254 Angle between quadratic step and forces= 27.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015459 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.97D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66855 0.00005 0.00000 0.00027 0.00027 2.66882 R2 2.25814 -0.00015 0.00000 -0.00030 -0.00030 2.25784 R3 2.28747 0.00013 0.00000 0.00024 0.00024 2.28771 R4 1.83893 0.00000 0.00000 0.00000 0.00000 1.83893 A1 1.98887 0.00004 0.00000 0.00019 0.00019 1.98907 A2 2.01907 -0.00006 0.00000 -0.00027 -0.00027 2.01880 A3 2.27524 0.00001 0.00000 0.00008 0.00008 2.27532 A4 1.79976 -0.00001 0.00000 -0.00015 -0.00015 1.79961 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-5.847550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.195 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.2105 -DE/DX = 0.0001 ! ! R4 R(2,3) 0.9731 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.9541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6843 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 130.3616 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.1189 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.928067D+00 0.235891D+01 0.786848D+01 x 0.549137D+00 0.139577D+01 0.465578D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.748169D+00 0.190165D+01 0.634324D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.242704D+02 0.359651D+01 0.400165D+01 aniso 0.153257D+02 0.227103D+01 0.252686D+01 xx 0.307628D+02 0.455858D+01 0.507211D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.143115D+02 0.212074D+01 0.235964D+01 zx 0.127178D+01 0.188459D+00 0.209689D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.277370D+02 0.411020D+01 0.457321D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.07634217 0.00000000 0.07009721 8 -1.62270417 -0.00000000 2.12786563 1 -0.50742731 -0.00000000 3.58999757 8 -0.93124282 -0.00000000 -1.95078124 8 2.29719692 0.00000000 0.61811124 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.928067D+00 0.235891D+01 0.786848D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.928067D+00 0.235891D+01 0.786848D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.242704D+02 0.359651D+01 0.400165D+01 aniso 0.153257D+02 0.227103D+01 0.252686D+01 xx 0.284902D+02 0.422181D+01 0.469740D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.143115D+02 0.212074D+01 0.235964D+01 zx 0.182460D+01 0.270378D+00 0.300836D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.300097D+02 0.444697D+01 0.494792D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H1N1O3\ESSELMAN\04-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\HO3N nitric acid\\0,1\N,0.0545160445,0.,0.0059996802\O,-0 .0259811977,0.,1.4158403454\H,0.9076108472,0.,1.6903773783\O,-1.008086 1216,0.,-0.5406187425\O,1.1735247412,0.,-0.4555986613\\Version=ES64L-G 16RevC.01\State=1-A'\HF=-280.9873519\RMSD=1.912e-09\RMSF=9.948e-05\Zer oPoint=0.0262526\Thermal=0.0297889\ETot=-280.957563\HTot=-280.9566188\ GTot=-280.9868503\Dipole=0.5491374,0.,0.7481685\DipoleDeriv=2.1571752, 0.,0.0531755,0.,0.2973863,0.,0.0821632,0.,2.1337036,-0.23961,0.,-0.135 1336,0.,-0.2829975,0.,-0.0530485,0.,-1.2493026,0.2329268,0.,0.1001887, 0.,0.3604156,0.,0.0693126,0.,0.310866,-1.0345035,0.,-0.275943,0.,-0.17 40601,0.,-0.3602624,0.,-0.5832557,-1.1159885,0.,0.2577124,0.,-0.200744 2,0.,0.261835,0.,-0.6120114\Polar=30.7628464,0.,14.3114737,1.2717834,0 .,27.736989\Quadrupole=-1.1426858,0.646494,0.4961917,0.,2.2036131,0.\P G=CS [SG(H1N1O3)]\NImag=0\\1.07235265,0.,0.25006695,0.06567620,0.,0.54 027996,-0.13508693,0.,-0.00946173,0.61176188,0.,-0.06195446,0.,0.,0.02 521720,0.03827716,0.,-0.09459759,0.08587604,0.,0.29096282,0.00451548,0 .,-0.00942469,-0.46378419,0.,-0.12766758,0.45949172,0.,-0.00345866,0., 0.,-0.00793105,0.,0.,0.00786491,-0.06428827,0.,-0.01798174,-0.06645776 ,0.,-0.07558241,0.12459962,0.,0.10221495,-0.48518674,0.,-0.18395330,-0 .00789722,0.,-0.04709282,0.00499393,0.,0.00030470,0.60979523,0.,-0.093 85416,0.,0.,0.01888854,0.,0.,0.00517561,0.,0.,0.03715708,-0.18124415,0 .,-0.22668479,-0.07457584,0.,-0.06025412,0.00494330,0.,-0.01361756,0.2 4848498,0.,0.25824873,-0.45659446,0.,0.13716352,-0.00499354,0.,0.05060 720,-0.00521694,0.,0.00584172,-0.12170520,0.,0.00239171,0.58851013,0., -0.09079967,0.,0.,0.02577978,0.,0.,-0.00165082,0.,0.,0.03263294,0.,0., 0.03403777,0.14157906,0.,-0.20101584,0.06461929,0.,-0.06052870,0.00754 934,0.,0.00496675,-0.01774355,0.,0.04230774,-0.19600415,0.,0.21427005\ \0.00030819,0.,0.00008920,-0.00002739,0.,-0.00005481,-0.00000553,0.,0. 00000219,-0.00014312,0.,-0.00005772,-0.00013214,0.,0.00002113\\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 1 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:31:11 2026.