Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556266/Gau-10991.inp" -scrdir="/scratch/webmo-13362/556266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10992. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- HO3N nitric acid Cs ------------------- 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 1.47632 B2 1.04704 B3 1.21986 B4 1.22029 A1 105.55088 A2 117.85582 A3 114.85029 D1 180. D2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4763 estimate D2E/DX2 ! ! R2 R(1,4) 1.2199 estimate D2E/DX2 ! ! R3 R(1,5) 1.2203 estimate D2E/DX2 ! ! R4 R(2,3) 1.047 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.8558 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.8503 estimate D2E/DX2 ! ! A3 A(4,1,5) 127.2939 estimate D2E/DX2 ! ! A4 A(1,2,3) 105.5509 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 1.476319 3 1 0 1.008713 0.000000 1.757025 4 8 0 -1.078513 0.000000 -0.569979 5 8 0 1.107300 0.000000 -0.512824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.476319 0.000000 3 H 2.025991 1.047042 0.000000 4 O 1.219863 2.313121 3.125934 0.000000 5 O 1.220287 2.276577 2.271989 2.186560 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 0.158101 -0.000000 2 8 0 -0.361552 -1.273262 0.000000 3 1 0 0.547699 -1.792454 -0.000000 4 8 0 -0.906082 0.974851 0.000000 5 8 0 1.199171 0.384130 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1250955 10.7423298 5.9073864 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.7459273552 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= 62 RedAO= T EigKep= 3.56D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.870107292 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0094 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25270 -19.22936 -19.22522 -14.64828 -1.27939 Alpha occ. eigenvalues -- -1.10257 -1.05906 -0.69609 -0.59022 -0.57409 Alpha occ. eigenvalues -- -0.55153 -0.47539 -0.36831 -0.35936 -0.34767 Alpha occ. eigenvalues -- -0.32698 Alpha virt. eigenvalues -- -0.08450 -0.00658 0.03965 0.24352 0.34365 Alpha virt. eigenvalues -- 0.59502 0.60845 0.62584 0.69095 0.74879 Alpha virt. eigenvalues -- 0.80997 0.82165 0.85484 0.87251 0.90159 Alpha virt. eigenvalues -- 0.98158 0.98351 1.01518 1.04398 1.26259 Alpha virt. eigenvalues -- 1.31103 1.35390 1.39336 1.46759 1.70166 Alpha virt. eigenvalues -- 1.71438 1.75146 1.75591 1.76845 1.87825 Alpha virt. eigenvalues -- 1.91002 2.01701 2.09062 2.11010 2.31809 Alpha virt. eigenvalues -- 2.43124 2.64492 2.64991 2.78915 2.80040 Alpha virt. eigenvalues -- 2.82811 2.99980 3.36791 3.68451 3.78532 Alpha virt. eigenvalues -- 3.83022 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.508131 0.154661 -0.006821 0.342712 0.308115 2 O 0.154661 8.276882 0.201155 -0.071100 -0.092378 3 H -0.006821 0.201155 0.360645 0.003926 0.012500 4 O 0.342712 -0.071100 0.003926 8.138876 -0.100058 5 O 0.308115 -0.092378 0.012500 -0.100058 8.210039 Mulliken charges: 1 1 N 0.693201 2 O -0.469220 3 H 0.428594 4 O -0.314356 5 O -0.338219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.693201 2 O -0.040626 4 O -0.314356 5 O -0.338219 Electronic spatial extent (au): = 206.7921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0928 Y= -2.1393 Z= 0.0000 Tot= 2.4022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9550 YY= -19.3764 ZZ= -20.7886 XY= -2.5074 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5817 YY= 1.9969 ZZ= 0.5847 XY= -2.5074 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4805 YYY= -9.3446 ZZZ= 0.0000 XYY= 5.4745 XXY= -2.0907 XXZ= 0.0000 XZZ= 0.2437 YZZ= 0.5404 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.0124 YYYY= -95.0510 ZZZZ= -14.4581 XXXY= -0.3162 XXXZ= 0.0000 YYYX= -7.6983 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.9949 XXZZ= -17.6334 YYZZ= -21.5082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0866 N-N= 1.227459273552D+02 E-N=-9.062573634785D+02 KE= 2.782669413807D+02 Symmetry A' KE= 2.647337597516D+02 Symmetry A" KE= 1.353318162914D+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 0.007321826 -0.000000000 -0.010727986 2 8 0.027183942 -0.000000000 -0.008716046 3 1 -0.045884147 0.000000000 -0.023648485 4 8 0.017347719 -0.000000000 0.032561579 5 8 -0.005969339 0.000000000 0.010530938 ------------------------------------------------------------------- Cartesian Forces: Max 0.045884147 RMS 0.018540000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050544169 RMS 0.023813028 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 0.34994 R2 0.00000 0.95444 R3 0.00000 0.00000 0.95256 R4 0.00000 0.00000 0.00000 0.40289 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 0.00285 D2 0.00000 0.00000 0.00000 0.00000 0.00285 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.03678 ITU= 0 Eigenvalues --- 0.00285 0.02736 0.16000 0.25000 0.25000 Eigenvalues --- 0.34994 0.40289 0.95256 0.95444 RFO step: Lambda=-1.68392897D-02 EMin= 2.85247757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10520595 RMS(Int)= 0.00312298 Iteration 2 RMS(Cart)= 0.00254329 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78984 -0.03236 0.00000 -0.08824 -0.08824 2.70160 R2 2.30521 -0.03055 0.00000 -0.03146 -0.03146 2.27375 R3 2.30601 -0.00984 0.00000 -0.01015 -0.01015 2.29586 R4 1.97862 -0.05054 0.00000 -0.12042 -0.12042 1.85820 A1 2.05697 -0.02637 0.00000 -0.09882 -0.09882 1.95815 A2 2.00452 0.00506 0.00000 0.01896 0.01896 2.02348 A3 2.22170 0.02131 0.00000 0.07986 0.07986 2.30156 A4 1.84221 -0.02074 0.00000 -0.11728 -0.11728 1.72493 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 0.050544 0.000450 NO RMS Force 0.023813 0.000300 NO Maximum Displacement 0.230634 0.001800 NO RMS Displacement 0.104643 0.001200 NO Predicted change in Energy=-8.871246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033161 0.000000 0.018243 2 8 0 -0.021738 0.000000 1.446813 3 1 0 0.943409 -0.000000 1.634979 4 8 0 -1.062638 0.000000 -0.478707 5 8 0 1.145306 -0.000000 -0.470787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.429625 0.000000 3 H 1.855367 0.983319 0.000000 4 O 1.203218 2.188858 2.914085 0.000000 5 O 1.214915 2.244813 2.115422 2.207958 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 0.162264 0.000000 2 8 0 -0.220108 -1.250315 0.000000 3 1 0 0.716726 -1.549078 0.000000 4 8 0 -1.030814 0.782874 0.000000 5 8 0 1.161331 0.519095 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6813906 12.0707762 6.1842759 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.4031232505 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= 62 RedAO= T EigKep= 3.03D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997918 0.000000 -0.000000 -0.064496 Ang= -7.40 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.877723790 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0084 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 -0.014301457 0.000000000 0.010127218 2 8 0.015972083 -0.000000000 -0.010027602 3 1 -0.004553603 0.000000000 0.007367003 4 8 0.004558415 -0.000000000 -0.006818098 5 8 -0.001675439 0.000000000 -0.000648521 ------------------------------------------------------------------- Cartesian Forces: Max 0.015972083 RMS 0.007340544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015056302 RMS 0.006358418 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= -7.62D-03 DEPred=-8.87D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9479D-01 Trust test= 8.59D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33366 R2 -0.01470 0.94127 R3 -0.00599 -0.00549 0.95042 R4 -0.02336 -0.02088 -0.00876 0.36981 A1 0.00817 0.00940 0.00142 0.01571 0.28382 A2 -0.00458 -0.00481 -0.00115 -0.00790 -0.01037 A3 -0.00359 -0.00459 -0.00026 -0.00780 -0.02345 A4 0.01690 0.01781 0.00421 0.02928 0.03945 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 0.25294 A3 0.00743 0.26603 A4 -0.01126 -0.02819 0.20304 D1 -0.00000 -0.00000 0.00000 0.00285 D2 0.00000 0.00000 -0.00000 -0.00000 0.00285 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 D3 0.03678 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.02812 0.17847 0.24922 0.29554 Eigenvalues --- 0.34539 0.38880 0.94052 0.95304 RFO step: Lambda=-1.22678042D-03 EMin= 2.85247757D-03 Quartic linear search produced a step of -0.12329. Iteration 1 RMS(Cart)= 0.02546542 RMS(Int)= 0.00067301 Iteration 2 RMS(Cart)= 0.00071376 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70160 -0.00310 0.01088 -0.02796 -0.01708 2.68452 R2 2.27375 -0.00134 0.00388 -0.00790 -0.00402 2.26973 R3 2.29586 -0.00127 0.00125 -0.00333 -0.00207 2.29378 R4 1.85820 -0.00306 0.01485 -0.03382 -0.01897 1.83923 A1 1.95815 0.01130 0.01218 0.01572 0.02791 1.98606 A2 2.02348 -0.00419 -0.00234 -0.01009 -0.01242 2.01105 A3 2.30156 -0.00710 -0.00985 -0.00564 -0.01548 2.28608 A4 1.72493 0.01506 0.01446 0.05129 0.06575 1.79068 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 0.015056 0.000450 NO RMS Force 0.006358 0.000300 NO Maximum Displacement 0.061451 0.001800 NO RMS Displacement 0.025054 0.001200 NO Predicted change in Energy=-8.266904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025894 0.000000 0.016101 2 8 0 -0.002280 0.000000 1.436409 3 1 0 0.943168 -0.000000 1.667497 4 8 0 -1.063290 0.000000 -0.490153 5 8 0 1.134008 -0.000000 -0.479314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.420587 0.000000 3 H 1.889048 0.973279 0.000000 4 O 1.201089 2.199405 2.946409 0.000000 5 O 1.213817 2.227362 2.155276 2.197325 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 0.158473 -0.000000 2 8 0 -0.263980 -1.237372 0.000000 3 1 0 0.629872 -1.622471 0.000000 4 8 0 -0.989826 0.838809 -0.000000 5 8 0 1.175072 0.462708 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8866219 11.9816447 6.2088334 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.6748064698 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= 62 RedAO= T EigKep= 3.01D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999735 0.000000 0.000000 0.023036 Ang= 2.64 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.878471633 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0083 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 -0.000658200 0.000000000 0.007603052 2 8 -0.005741989 0.000000000 -0.004232465 3 1 0.004690010 -0.000000000 0.000795703 4 8 -0.000412154 0.000000000 -0.001144536 5 8 0.002122333 -0.000000000 -0.003021755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007603052 RMS 0.003129092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004744874 RMS 0.002232165 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 1 2 3 DE= -7.48D-04 DEPred=-8.27D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 8.4853D-01 2.3562D-01 Trust test= 9.05D-01 RLast= 7.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30614 R2 -0.02714 0.94393 R3 -0.00761 0.00494 0.96542 R4 -0.04330 -0.00705 0.02091 0.41843 A1 0.03048 0.00576 -0.01594 -0.00618 0.28938 A2 -0.01115 0.00337 0.01357 0.01819 -0.02392 A3 -0.01934 -0.00913 0.00237 -0.01202 -0.01546 A4 0.05037 0.01154 -0.02289 -0.00576 0.04894 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 0.26657 A3 0.00735 0.25810 A4 -0.03260 -0.01634 0.21913 D1 -0.00000 -0.00000 0.00000 0.00285 D2 0.00000 0.00000 -0.00000 -0.00000 0.00285 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03678 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.02802 0.17912 0.24537 0.27296 Eigenvalues --- 0.36366 0.44256 0.94451 0.96890 RFO step: Lambda=-1.20188658D-04 EMin= 2.85247757D-03 Quartic linear search produced a step of -0.04994. Iteration 1 RMS(Cart)= 0.00366770 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.79D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68452 -0.00342 0.00085 -0.01091 -0.01006 2.67446 R2 2.26973 0.00086 0.00020 0.00036 0.00056 2.27029 R3 2.29378 0.00317 0.00010 0.00283 0.00293 2.29671 R4 1.83923 0.00474 0.00095 0.00866 0.00961 1.84884 A1 1.98606 -0.00014 -0.00139 0.00244 0.00105 1.98711 A2 2.01105 0.00224 0.00062 0.00691 0.00753 2.01858 A3 2.28608 -0.00210 0.00077 -0.00935 -0.00858 2.27750 A4 1.79068 -0.00063 -0.00328 0.00345 0.00017 1.79085 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 0.004745 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.003670 0.001200 NO Predicted change in Energy=-6.220808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026204 0.000000 0.019599 2 8 0 -0.005021 0.000000 1.434519 3 1 0 0.944807 -0.000000 1.669093 4 8 0 -1.061580 0.000000 -0.490351 5 8 0 1.133091 -0.000000 -0.482319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.415264 0.000000 3 H 1.888032 0.978366 0.000000 4 O 1.201383 2.195777 2.947675 0.000000 5 O 1.215368 2.229252 2.159636 2.194685 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 0.154459 0.000000 2 8 0 -0.265995 -1.235584 0.000000 3 1 0 0.631625 -1.624787 0.000000 4 8 0 -0.987879 0.838137 0.000000 5 8 0 1.174921 0.465394 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8943553 12.0054004 6.2170047 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.7210063406 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= 62 RedAO= T EigKep= 3.05D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000051 Ang= 0.01 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') Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.878545883 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0083 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 -0.000202637 0.000000000 0.003069278 2 8 -0.000218796 0.000000000 -0.001800131 3 1 0.000194337 -0.000000000 -0.000109324 4 8 -0.001381095 0.000000000 -0.000563302 5 8 0.001608190 -0.000000000 -0.000596520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069278 RMS 0.001094423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908463 RMS 0.000901217 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.42D-05 DEPred=-6.22D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4815D-02 Trust test= 1.19D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22375 R2 0.00554 0.95048 R3 0.05910 -0.01987 0.91011 R4 0.00684 -0.06531 -0.02904 0.43759 A1 0.03395 -0.00114 -0.02054 -0.00307 0.28948 A2 0.01038 -0.02550 -0.00753 0.03693 -0.02083 A3 -0.04434 0.02664 0.02807 -0.03386 -0.01865 A4 0.04662 0.00487 -0.02184 0.00699 0.05009 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 0.27955 A3 -0.00872 0.27737 A4 -0.02485 -0.02524 0.22107 D1 0.00000 -0.00000 0.00000 0.00285 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03678 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.02787 0.16311 0.20411 0.28297 Eigenvalues --- 0.36618 0.44211 0.91518 0.96574 RFO step: Lambda=-1.98875022D-05 EMin= 2.85247757D-03 Quartic linear search produced a step of 0.24400. Iteration 1 RMS(Cart)= 0.00272567 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.65D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67446 -0.00191 -0.00245 -0.00742 -0.00987 2.66459 R2 2.27029 0.00149 0.00014 0.00164 0.00178 2.27206 R3 2.29671 0.00171 0.00072 0.00195 0.00267 2.29938 R4 1.84884 0.00016 0.00235 -0.00148 0.00087 1.84971 A1 1.98711 -0.00002 0.00026 0.00085 0.00111 1.98821 A2 2.01858 -0.00013 0.00184 -0.00170 0.00014 2.01872 A3 2.27750 0.00015 -0.00209 0.00084 -0.00125 2.27625 A4 1.79085 -0.00028 0.00004 0.00058 0.00062 1.79148 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 0.001908 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.005338 0.001800 NO RMS Displacement 0.002725 0.001200 NO Predicted change in Energy=-1.287055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025947 0.000000 0.022001 2 8 0 -0.005285 0.000000 1.431694 3 1 0 0.944821 -0.000000 1.667055 4 8 0 -1.062077 0.000000 -0.489648 5 8 0 1.134094 -0.000000 -0.480560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410039 0.000000 3 H 1.884286 0.978824 0.000000 4 O 1.202324 2.192798 2.946016 0.000000 5 O 1.216780 2.225960 2.155939 2.196189 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 0.152501 0.000000 2 8 0 -0.270536 -1.231342 0.000000 3 1 0 0.625698 -1.624867 0.000000 4 8 0 -0.985152 0.841745 0.000000 5 8 0 1.177476 0.459268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8836776 12.0512295 6.2267790 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.7899095089 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= 62 RedAO= T EigKep= 3.06D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 0.002105 Ang= 0.24 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') Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.878559385 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0083 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 0.000133570 -0.000000000 0.000382297 2 8 0.000153417 -0.000000000 0.000191725 3 1 -0.000194801 0.000000000 -0.000103244 4 8 -0.000479009 0.000000000 -0.000259124 5 8 0.000386823 -0.000000000 -0.000211654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479009 RMS 0.000225672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543744 RMS 0.000224830 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-05 DEPred=-1.29D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4853D-01 3.1711D-02 Trust test= 1.05D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24595 R2 0.05251 0.94734 R3 0.08753 -0.04871 0.87096 R4 -0.01738 -0.06334 -0.02711 0.42527 A1 0.03654 0.00609 -0.01965 -0.00750 0.28993 A2 0.00613 -0.04074 -0.01656 0.02633 -0.02655 A3 -0.04268 0.03465 0.03621 -0.01883 -0.01338 A4 0.03894 0.01272 -0.01494 0.00374 0.04935 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 0.28178 A3 -0.00523 0.26861 A4 -0.02751 -0.02184 0.21903 D1 0.00000 -0.00000 0.00000 0.00285 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03678 ITU= 1 1 1 1 0 Eigenvalues --- 0.00285 0.02786 0.17209 0.19630 0.29237 Eigenvalues --- 0.36513 0.42000 0.87479 0.97820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.29358822D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02373 -0.02373 Iteration 1 RMS(Cart)= 0.00029845 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66459 0.00009 -0.00023 0.00023 -0.00001 2.66458 R2 2.27206 0.00054 0.00004 0.00056 0.00060 2.27267 R3 2.29938 0.00044 0.00006 0.00048 0.00054 2.29992 R4 1.84971 -0.00021 0.00002 -0.00042 -0.00040 1.84931 A1 1.98821 0.00002 0.00003 0.00015 0.00017 1.98839 A2 2.01872 0.00003 0.00000 0.00021 0.00022 2.01894 A3 2.27625 -0.00005 -0.00003 -0.00036 -0.00039 2.27586 A4 1.79148 -0.00010 0.00001 -0.00051 -0.00049 1.79099 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 0.000544 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.646798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025988 0.000000 0.022236 2 8 0 -0.005289 0.000000 1.431924 3 1 0 0.944719 -0.000000 1.666798 4 8 0 -1.062221 0.000000 -0.489771 5 8 0 1.134303 -0.000000 -0.480646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410035 0.000000 3 H 1.883786 0.978612 0.000000 4 O 1.202643 2.193176 2.945946 0.000000 5 O 1.217068 2.226341 2.155796 2.196544 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 0.152313 -0.000000 2 8 0 -0.270693 -1.231494 0.000000 3 1 0 0.625494 -1.624596 -0.000000 4 8 0 -0.985216 0.842024 0.000000 5 8 0 1.177723 0.459271 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8795364 12.0478640 6.2249132 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.7715442629 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= 62 RedAO= T EigKep= 3.06D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000048 Ang= 0.01 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') Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.878559753 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0083 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 -0.000001472 0.000000000 -0.000039473 2 8 0.000024893 -0.000000000 0.000006306 3 1 -0.000002579 0.000000000 -0.000001331 4 8 -0.000053110 0.000000000 -0.000002286 5 8 0.000032269 -0.000000000 0.000036784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053110 RMS 0.000022284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056234 RMS 0.000027746 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 DE= -3.68D-07 DEPred=-3.65D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.14D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24438 R2 0.04841 0.92485 R3 0.08389 -0.06499 0.86173 R4 -0.01385 -0.05198 -0.02022 0.41698 A1 0.03838 0.00845 -0.01802 -0.00920 0.29088 A2 0.00311 -0.03922 -0.01174 0.02533 -0.02630 A3 -0.04150 0.03077 0.02976 -0.01612 -0.01458 A4 0.04237 0.02048 -0.00957 -0.00078 0.04995 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 0.28530 A3 -0.00900 0.27358 A4 -0.02755 -0.02239 0.21799 D1 0.00000 -0.00000 0.00000 0.00285 D2 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D3 0.03678 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00285 0.02785 0.17271 0.19831 0.29505 Eigenvalues --- 0.36739 0.41582 0.84602 0.97038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.93188436D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91643 0.08056 0.00301 Iteration 1 RMS(Cart)= 0.00009720 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 0.00000 0.00003 0.00002 0.00005 2.66463 R2 2.27267 0.00005 -0.00006 0.00009 0.00004 2.27270 R3 2.29992 0.00001 -0.00005 0.00006 0.00001 2.29993 R4 1.84931 -0.00000 0.00003 -0.00002 0.00001 1.84932 A1 1.98839 0.00000 -0.00002 0.00002 0.00001 1.98839 A2 2.01894 -0.00006 -0.00002 -0.00016 -0.00018 2.01876 A3 2.27586 0.00005 0.00004 0.00013 0.00017 2.27603 A4 1.79099 -0.00000 0.00004 -0.00007 -0.00003 1.79096 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 0.000056 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.109478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2026 -DE/DX = 0.0 ! ! R3 R(1,5) 1.2171 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9786 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.9262 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6765 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 130.3973 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 102.6159 -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 0.025988 0.000000 0.022236 2 8 0 -0.005289 0.000000 1.431924 3 1 0 0.944719 -0.000000 1.666798 4 8 0 -1.062221 0.000000 -0.489771 5 8 0 1.134303 -0.000000 -0.480646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410035 0.000000 3 H 1.883786 0.978612 0.000000 4 O 1.202643 2.193176 2.945946 0.000000 5 O 1.217068 2.226341 2.155796 2.196544 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 0.152313 0.000000 2 8 0 -0.270693 -1.231494 -0.000000 3 1 0 0.625494 -1.624596 0.000000 4 8 0 -0.985216 0.842024 -0.000000 5 8 0 1.177723 0.459271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8795364 12.0478640 6.2249132 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25321 -19.22259 -19.22220 -14.65138 -1.29746 Alpha occ. eigenvalues -- -1.11466 -1.08800 -0.70800 -0.59666 -0.58674 Alpha occ. eigenvalues -- -0.55560 -0.48616 -0.37672 -0.36030 -0.34839 Alpha occ. eigenvalues -- -0.32795 Alpha virt. eigenvalues -- -0.07663 0.03921 0.06767 0.24264 0.37051 Alpha virt. eigenvalues -- 0.59679 0.61951 0.62552 0.69913 0.73989 Alpha virt. eigenvalues -- 0.80603 0.82240 0.87227 0.87572 0.89950 Alpha virt. eigenvalues -- 0.95213 0.98695 1.01563 1.03590 1.29212 Alpha virt. eigenvalues -- 1.29781 1.34929 1.41639 1.48847 1.68808 Alpha virt. eigenvalues -- 1.73526 1.76096 1.76244 1.76911 1.91420 Alpha virt. eigenvalues -- 1.94247 2.00881 2.11981 2.13424 2.43013 Alpha virt. eigenvalues -- 2.45384 2.64634 2.68171 2.80541 2.82407 Alpha virt. eigenvalues -- 2.89839 3.02024 3.41099 3.70966 3.80797 Alpha virt. eigenvalues -- 3.86404 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.443979 0.177240 -0.011145 0.353390 0.322132 2 O 0.177240 8.266224 0.209461 -0.098653 -0.104432 3 H -0.011145 0.209461 0.346871 0.006539 0.017381 4 O 0.353390 -0.098653 0.006539 8.162994 -0.097603 5 O 0.322132 -0.104432 0.017381 -0.097603 8.231311 Mulliken charges: 1 1 N 0.714404 2 O -0.449839 3 H 0.430892 4 O -0.326667 5 O -0.368789 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.714404 2 O -0.018947 4 O -0.326667 5 O -0.368789 Electronic spatial extent (au): = 198.4008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1544 Y= -2.0515 Z= -0.0000 Tot= 2.3540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7913 YY= -20.0792 ZZ= -20.6134 XY= -2.4974 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2967 YY= 1.4155 ZZ= 0.8812 XY= -2.4974 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2901 YYY= -7.1199 ZZZ= -0.0000 XYY= 4.8613 XXY= -2.7905 XXZ= 0.0000 XZZ= 0.1463 YZZ= 0.3528 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3403 YYYY= -90.0406 ZZZZ= -14.2420 XXXY= -0.6329 XXXZ= 0.0000 YYYX= -6.4185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -31.0892 XXZZ= -17.8067 YYZZ= -19.4838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0880 N-N= 1.257715442629D+02 E-N=-9.123511373010D+02 KE= 2.785547923117D+02 Symmetry A' KE= 2.650042239285D+02 Symmetry A" KE= 1.355056838314D+01 B after Tr= -0.024190 -0.000000 -0.036203 Rot= 0.999999 0.000000 0.001119 -0.000000 Ang= 0.13 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=1.4100349 B2=0.97861157 B3=1.20264344 B4=1.21706762 A1=102.61592783 A2=113.92618409 A3=115.67652702 D1=180. D2=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\H1N1O3\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\HO3N nitric acid Cs\ \0,1\N,0.0259880025,0.,0.0222363224\O,-0.0052891469,0.,1.431924285\H,0 .94471872,0.,1.6667979706\O,-1.0622212186,0.,-0.4897714236\O,1.1343033 538,0.,-0.4806460539\\Version=ES64L-G16RevC.01\State=1-A'\HF=-280.8785 598\RMSD=7.081e-09\RMSF=2.228e-05\Dipole=0.584905,0.,0.7180626\Quadrup ole=-1.0049525,0.6551716,0.3497808,0.,2.2119874,0.\PG=CS [SG(H1N1O3)]\ \@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 2 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:29:30 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.chk" ------------------- HO3N nitric acid Cs ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0259880025,0.,0.0222363224 O,0,-0.0052891469,0.,1.431924285 H,0,0.94471872,0.,1.6667979706 O,0,-1.0622212186,0.,-0.4897714236 O,0,1.1343033538,0.,-0.4806460539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2026 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.2171 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9786 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.9262 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.6765 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 130.3973 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 102.6159 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 0.025988 0.000000 0.022236 2 8 0 -0.005289 0.000000 1.431924 3 1 0 0.944719 -0.000000 1.666798 4 8 0 -1.062221 0.000000 -0.489771 5 8 0 1.134303 -0.000000 -0.480646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410035 0.000000 3 H 1.883786 0.978612 0.000000 4 O 1.202643 2.193176 2.945946 0.000000 5 O 1.217068 2.226341 2.155796 2.196544 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 0.152313 -0.000000 2 8 0 -0.270693 -1.231494 -0.000000 3 1 0 0.625494 -1.624596 0.000000 4 8 0 -0.985216 0.842024 -0.000000 5 8 0 1.177723 0.459271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8795364 12.0478640 6.2249132 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.7715442629 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= 62 RedAO= T EigKep= 3.06D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556266/Gau-10992.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') Keep R1 ints in memory in symmetry-blocked form, NReq=12534485. 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) = -280.878559753 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 62 NOA= 16 NOB= 16 NVA= 46 NVB= 46 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=12497074. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.09D-15 5.56D-09 XBig12= 3.71D+01 5.31D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.09D-15 5.56D-09 XBig12= 1.68D+01 1.14D+00. 15 vectors produced by pass 2 Test12= 4.09D-15 5.56D-09 XBig12= 1.85D-01 1.39D-01. 15 vectors produced by pass 3 Test12= 4.09D-15 5.56D-09 XBig12= 1.50D-03 1.33D-02. 15 vectors produced by pass 4 Test12= 4.09D-15 5.56D-09 XBig12= 5.03D-06 6.36D-04. 15 vectors produced by pass 5 Test12= 4.09D-15 5.56D-09 XBig12= 6.79D-09 1.49D-05. 5 vectors produced by pass 6 Test12= 4.09D-15 5.56D-09 XBig12= 4.63D-12 4.42D-07. 1 vectors produced by pass 7 Test12= 4.09D-15 5.56D-09 XBig12= 4.36D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 96 with 15 vectors. Isotropic polarizability for W= 0.000000 19.09 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25321 -19.22259 -19.22220 -14.65138 -1.29746 Alpha occ. eigenvalues -- -1.11466 -1.08800 -0.70800 -0.59666 -0.58674 Alpha occ. eigenvalues -- -0.55560 -0.48616 -0.37672 -0.36030 -0.34839 Alpha occ. eigenvalues -- -0.32795 Alpha virt. eigenvalues -- -0.07663 0.03921 0.06767 0.24264 0.37051 Alpha virt. eigenvalues -- 0.59679 0.61951 0.62552 0.69913 0.73989 Alpha virt. eigenvalues -- 0.80603 0.82240 0.87227 0.87572 0.89950 Alpha virt. eigenvalues -- 0.95213 0.98695 1.01563 1.03590 1.29212 Alpha virt. eigenvalues -- 1.29781 1.34929 1.41639 1.48847 1.68808 Alpha virt. eigenvalues -- 1.73526 1.76096 1.76244 1.76911 1.91420 Alpha virt. eigenvalues -- 1.94247 2.00881 2.11981 2.13424 2.43013 Alpha virt. eigenvalues -- 2.45384 2.64634 2.68171 2.80541 2.82407 Alpha virt. eigenvalues -- 2.89839 3.02024 3.41099 3.70966 3.80797 Alpha virt. eigenvalues -- 3.86404 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.443979 0.177240 -0.011145 0.353390 0.322132 2 O 0.177240 8.266224 0.209461 -0.098653 -0.104432 3 H -0.011145 0.209461 0.346871 0.006539 0.017381 4 O 0.353390 -0.098653 0.006539 8.162994 -0.097603 5 O 0.322132 -0.104432 0.017381 -0.097603 8.231311 Mulliken charges: 1 1 N 0.714403 2 O -0.449839 3 H 0.430892 4 O -0.326667 5 O -0.368789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.714403 2 O -0.018947 4 O -0.326667 5 O -0.368789 APT charges: 1 1 N 1.435852 2 O -0.568680 3 H 0.296688 4 O -0.560616 5 O -0.603244 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.435852 2 O -0.271992 4 O -0.560616 5 O -0.603244 Electronic spatial extent (au): = 198.4008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1544 Y= -2.0515 Z= 0.0000 Tot= 2.3540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7913 YY= -20.0792 ZZ= -20.6134 XY= -2.4974 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2967 YY= 1.4155 ZZ= 0.8812 XY= -2.4974 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2901 YYY= -7.1199 ZZZ= -0.0000 XYY= 4.8613 XXY= -2.7905 XXZ= -0.0000 XZZ= 0.1463 YZZ= 0.3528 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3403 YYYY= -90.0406 ZZZZ= -14.2420 XXXY= -0.6329 XXXZ= -0.0000 YYYX= -6.4185 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -31.0892 XXZZ= -17.8067 YYZZ= -19.4838 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0880 N-N= 1.257715442629D+02 E-N=-9.123511376605D+02 KE= 2.785547924244D+02 Symmetry A' KE= 2.650042240049D+02 Symmetry A" KE= 1.355056841949D+01 Exact polarizability: 25.380 -2.284 23.081 0.000 -0.000 8.811 Approx polarizability: 54.993 -4.993 37.350 0.000 -0.000 12.253 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8509 -4.1108 -0.0016 -0.0015 -0.0010 2.8143 Low frequencies --- 505.4993 581.1447 651.5516 Diagonal vibrational polarizability: 3.4365598 10.9586209 14.5053976 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 -- 505.4993 581.1447 651.5516 Red. masses -- 1.1044 5.4698 13.1174 Frc consts -- 0.1663 1.0884 3.2809 IR Inten -- 131.7428 9.5372 4.7638 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.00 -0.20 0.01 -0.00 0.02 0.03 0.00 2 8 0.00 -0.00 -0.07 0.30 -0.05 0.00 0.08 0.65 -0.00 3 1 0.00 0.00 1.00 0.59 0.59 -0.00 -0.02 0.44 0.00 4 8 -0.00 0.00 0.03 -0.04 0.27 -0.00 -0.30 -0.34 0.00 5 8 -0.00 -0.00 -0.02 -0.13 -0.27 0.00 0.20 -0.37 -0.00 4 5 6 A" A' A' Frequencies -- 769.3223 916.5365 1346.7961 Red. masses -- 14.0592 14.9620 1.5500 Frc consts -- 4.9026 7.4053 1.6564 IR Inten -- 13.8742 168.6757 43.5299 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.88 0.10 0.62 0.00 -0.07 -0.08 -0.00 2 8 0.00 -0.00 -0.19 -0.07 -0.42 0.00 -0.09 -0.03 0.00 3 1 0.00 0.00 -0.16 0.07 -0.11 -0.00 0.35 0.92 -0.00 4 8 -0.00 0.00 -0.29 -0.45 0.03 -0.00 0.01 -0.01 -0.00 5 8 -0.00 -0.00 -0.28 0.43 -0.15 0.00 0.12 0.06 0.00 7 8 9 A' A' A' Frequencies -- 1373.3503 1802.8665 3667.5440 Red. masses -- 5.2981 6.8050 1.0658 Frc consts -- 5.8875 13.0318 8.4464 IR Inten -- 310.2032 326.6092 76.7484 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.34 -0.00 0.54 -0.14 -0.00 -0.00 0.00 -0.00 2 8 -0.07 -0.03 0.00 -0.07 -0.02 0.00 -0.06 0.03 0.00 3 1 0.28 0.79 -0.00 0.27 0.70 -0.00 0.91 -0.41 0.00 4 8 0.24 -0.23 -0.00 -0.22 0.13 -0.00 0.00 -0.00 0.00 5 8 -0.24 -0.09 0.00 -0.20 -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 -- 140.124702 149.797608 289.922310 X -0.109068 0.994034 0.000000 Y 0.994034 0.109068 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61812 0.57821 0.29875 Rotational constants (GHZ): 12.87954 12.04786 6.22491 Zero-point vibrational energy 69470.8 (Joules/Mol) 16.60392 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 727.30 836.14 937.44 1106.88 1318.69 (Kelvin) 1937.74 1975.94 2593.92 5276.78 Zero-point correction= 0.026460 (Hartree/Particle) Thermal correction to Energy= 0.029974 Thermal correction to Enthalpy= 0.030919 Thermal correction to Gibbs Free Energy= 0.000713 Sum of electronic and zero-point Energies= -280.852100 Sum of electronic and thermal Energies= -280.848585 Sum of electronic and thermal Enthalpies= -280.847641 Sum of electronic and thermal Free Energies= -280.877846 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.809 10.644 63.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.341 Rotational 0.889 2.981 23.324 Vibrational 17.032 4.683 1.907 Vibration 1 0.861 1.238 0.645 Vibration 2 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.469705D+00 -0.328175 -0.755650 Total V=0 0.695960D+12 11.842584 27.268558 Vib (Bot) 0.855873D-12 -12.067591 -27.786654 Vib (Bot) 1 0.323539D+00 -0.490073 -1.128434 Vib (Bot) 2 0.261909D+00 -0.581849 -1.339758 Vib (V=0) 0.126814D+01 0.103168 0.237554 Vib (V=0) 1 0.109555D+01 0.039632 0.091255 Vib (V=0) 2 0.106444D+01 0.027123 0.062452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196526D+08 7.293420 16.793719 Rotational 0.279252D+05 4.445996 10.237285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001473 0.000000000 -0.000039509 2 8 0.000024898 -0.000000000 0.000006331 3 1 -0.000002584 0.000000000 -0.000001331 4 8 -0.000053115 0.000000000 -0.000002280 5 8 0.000032274 -0.000000000 0.000036789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053115 RMS 0.000022290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056238 RMS 0.000027750 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 0.25189 R2 0.06820 0.77317 R3 0.07207 0.08894 0.70784 R4 0.00334 -0.00501 -0.00590 0.48362 A1 0.03420 0.03036 -0.05805 0.00857 0.21936 A2 0.01824 -0.05579 0.03939 -0.01210 -0.11299 A3 -0.05244 0.02543 0.01866 0.00353 -0.10637 A4 0.04566 0.01282 0.01183 0.01659 0.04416 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 0.22853 A3 -0.11553 0.22190 A4 -0.03399 -0.01016 0.22181 D1 0.00000 -0.00000 0.00000 0.01877 D2 -0.00000 0.00000 -0.00000 -0.00259 0.01530 D3 -0.00000 0.00000 -0.00000 -0.02528 0.02117 D3 D3 0.05497 ITU= 0 Eigenvalues --- 0.01426 0.07479 0.17070 0.21380 0.33377 Eigenvalues --- 0.37749 0.48657 0.67188 0.85390 Angle between quadratic step and forces= 26.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009312 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 0.00000 0.00000 0.00005 0.00005 2.66463 R2 2.27267 0.00005 0.00000 0.00004 0.00004 2.27271 R3 2.29992 0.00001 0.00000 0.00002 0.00002 2.29994 R4 1.84931 -0.00000 0.00000 -0.00001 -0.00001 1.84930 A1 1.98839 0.00000 0.00000 0.00001 0.00001 1.98840 A2 2.01894 -0.00006 0.00000 -0.00017 -0.00017 2.01877 A3 2.27586 0.00005 0.00000 0.00016 0.00016 2.27602 A4 1.79099 -0.00000 0.00000 -0.00004 -0.00004 1.79095 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 0.000056 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.943625D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2026 -DE/DX = 0.0 ! ! R3 R(1,5) 1.2171 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9786 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.9262 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6765 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 130.3973 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 102.6159 -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 0.926136D+00 0.235400D+01 0.785211D+01 x 0.584905D+00 0.148668D+01 0.495903D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.718062D+00 0.182513D+01 0.608799D+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 0.190907D+02 0.282895D+01 0.314763D+01 aniso 0.160425D+02 0.237725D+01 0.264505D+01 xx 0.260793D+02 0.386456D+01 0.429990D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.881138D+01 0.130571D+01 0.145280D+01 zx 0.176642D+01 0.261756D+00 0.291243D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.223814D+02 0.331658D+01 0.369020D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.01153843 0.00000000 0.06359563 8 -1.71670045 0.00000000 2.09169222 1 -0.60509609 0.00000000 3.56962159 8 -0.97180395 0.00000000 -1.98531915 8 2.23557507 -0.00000000 0.64952539 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.926136D+00 0.235400D+01 0.785211D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.926136D+00 0.235400D+01 0.785211D+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 0.190907D+02 0.282895D+01 0.314763D+01 aniso 0.160425D+02 0.237725D+01 0.264505D+01 xx 0.228745D+02 0.338965D+01 0.377149D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.881138D+01 0.130571D+01 0.145280D+01 zx 0.216805D+01 0.321272D+00 0.357463D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.255863D+02 0.379149D+01 0.421861D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\H1N1O3\BESSELMAN\24-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\HO3N nitric acid Cs\\0,1\N,0.0259880025,0.,0.0222363224\O,-0.00528 91469,0.,1.431924285\H,0.94471872,0.,1.6667979706\O,-1.0622212186,0.,- 0.4897714236\O,1.1343033538,0.,-0.4806460539\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-280.8785598\RMSD=1.249e-09\RMSF=2.229e-05\ZeroPoint=0. 02646\Thermal=0.0299744\ETot=-280.8485854\HTot=-280.8476412\GTot=-280. 8778463\Dipole=0.5849051,0.,0.7180624\DipoleDeriv=1.902358,0.,0.022049 6,0.,0.3700587,0.,0.100154,0.,2.0351384,-0.2214167,0.,-0.1269283,0.,-0 .3116016,0.,-0.0913286,0.,-1.1730218,0.2080348,0.,0.0778547,0.,0.36696 81,0.,0.0734189,0.,0.3150611,-0.9262991,0.,-0.2069992,0.,-0.1976466,0. ,-0.2864738,0.,-0.5579012,-0.9626769,0.,0.2340232,0.,-0.2277785,0.,0.2 042295,0.,-0.6192765\Polar=26.0793328,0.,8.8113772,1.7664189,0.,22.381 407\Quadrupole=-1.0049521,0.6551715,0.3497806,0.,2.2119875,0.\PG=CS [S G(H1N1O3)]\NImag=0\\1.15983670,0.,0.24222271,0.05041415,0.,0.57306094, -0.13587783,0.,-0.01149909,0.60446197,0.,-0.06037746,0.,0.,0.02613726, 0.04171578,0.,-0.11510843,0.06713319,0.,0.29372024,-0.00008386,0.,-0.0 0871921,-0.45629507,0.,-0.10820107,0.45531739,0.,-0.00332623,0.,0.,-0. 00906743,0.,0.,0.00887934,-0.06973672,0.,-0.01641690,-0.04361746,0.,-0 .06701036,0.10550149,0.,0.09316141,-0.53754840,0.,-0.19037357,-0.01155 433,0.,-0.04619418,0.00550636,0.,0.00056570,0.65430785,0.,-0.09060373, 0.,0.,0.01769974,0.,0.,0.00560945,0.,0.,0.03603310,-0.19043872,0.,-0.2 2182606,-0.07442760,0.,-0.05092279,0.00363735,0.,-0.01419027,0.2504519 2,0.,0.24545519,-0.48632662,0.,0.16017773,-0.00073474,0.,0.04554628,-0 .00444483,0.,0.00728700,-0.11071147,0.,0.01077705,0.60221765,0.,-0.087 91529,0.,0.,0.02560788,0.,0.,-0.00209513,0.,0.,0.03126143,0.,0.,0.0331 4111,0.16804552,0.,-0.21970956,0.06241096,0.,-0.06067865,0.00778144,0. ,0.00445613,-0.01444986,0.,0.04148393,-0.22378805,0.,0.23444815\\0.000 00147,0.,0.00003951,-0.00002490,0.,-0.00000633,0.00000258,0.,0.0000013 3,0.00005312,0.,0.00000228,-0.00003227,0.,-0.00003679\\\@ The archive entry for this job was punched. The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 0.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:29:36 2020.