Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556272/Gau-18312.inp" -scrdir="/scratch/webmo-13362/556272/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18313. 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. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=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 1.41003 B2 0.97861 B3 1.20264 B4 1.21707 A1 102.61596 A2 113.92622 A3 115.67652 D1 180. D2 0. 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 1.410034 3 1 0 0.954984 0.000000 1.623778 4 8 0 -1.099299 0.000000 -0.487744 5 8 0 1.096888 0.000000 -0.527343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410034 0.000000 3 H 1.883786 0.978611 0.000000 4 O 1.202644 2.193176 2.945947 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 -0.270695 -1.231494 0.000000 3 1 0 0.625492 -1.624597 0.000000 4 8 0 -0.985215 0.842025 0.000000 5 8 0 1.177723 0.459269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8795343 12.0478654 6.2249130 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 125.7715401436 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 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) = -280.878559753 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0083 ********************************************************************** 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 -- 2.89838 3.02024 3.41099 3.70966 3.80797 Alpha virt. eigenvalues -- 3.86404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25321 -19.22259 -19.22220 -14.65138 -1.29746 1 1 N 1S 0.00005 0.00008 0.00008 0.99290 -0.16354 2 2S 0.00029 0.00052 0.00054 0.03419 0.37035 3 2PX -0.00008 -0.00008 0.00013 -0.00001 0.00282 4 2PY -0.00031 0.00001 0.00000 0.00003 0.04133 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00125 -0.00305 -0.00306 0.00288 0.15517 7 3PX 0.00051 0.00251 -0.00311 -0.00004 0.00354 8 3PY 0.00097 -0.00191 -0.00091 0.00035 -0.02471 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00030 -0.00062 -0.00089 -0.00775 0.01499 11 4YY 0.00031 -0.00005 0.00028 -0.00805 0.00031 12 4ZZ 0.00011 0.00020 0.00020 -0.00797 -0.01895 13 4XY 0.00009 0.00072 -0.00024 -0.00008 -0.00401 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99283 0.00021 0.00018 -0.00003 -0.06690 17 2S 0.02611 0.00011 0.00004 0.00004 0.15410 18 2PX 0.00096 -0.00001 -0.00006 0.00003 0.03352 19 2PY 0.00044 -0.00001 0.00001 0.00022 0.06122 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01092 -0.00046 -0.00011 0.00019 0.09661 22 3PX 0.00001 -0.00015 0.00041 0.00015 0.01610 23 3PY 0.00039 -0.00031 -0.00046 0.00020 0.01440 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00789 0.00005 -0.00001 0.00000 0.00490 26 4YY -0.00787 -0.00008 -0.00013 0.00016 0.01730 27 4ZZ -0.00785 0.00008 -0.00000 -0.00005 -0.00239 28 4XY -0.00002 -0.00000 -0.00006 0.00003 0.00375 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00040 -0.00001 -0.00005 -0.00009 0.03289 32 2S -0.00117 -0.00020 -0.00043 -0.00008 -0.01056 33 4 O 1S -0.00017 0.99270 0.01680 -0.00002 -0.09795 34 2S 0.00011 0.02603 0.00058 0.00030 0.21844 35 2PX -0.00002 0.00128 0.00003 0.00017 0.10315 36 2PY 0.00001 -0.00091 -0.00010 -0.00010 -0.07071 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00024 0.01282 -0.00064 -0.00064 0.16316 39 3PX -0.00012 0.00146 0.00008 -0.00006 0.04089 40 3PY 0.00009 -0.00101 0.00034 -0.00000 -0.02270 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00001 -0.00741 -0.00014 0.00005 0.01321 43 4YY -0.00006 -0.00763 0.00007 0.00006 0.00095 44 4ZZ 0.00013 -0.00789 -0.00008 0.00015 -0.00436 45 4XY 0.00005 -0.00039 -0.00010 0.00010 -0.01456 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 O 1S -0.00018 -0.01674 0.99270 -0.00002 -0.09456 49 2S 0.00004 -0.00033 0.02597 0.00028 0.21110 50 2PX 0.00005 -0.00000 -0.00142 -0.00021 -0.11573 51 2PY 0.00005 -0.00007 -0.00041 -0.00004 -0.03041 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00027 -0.00087 0.01293 -0.00045 0.15100 54 3PX 0.00030 0.00006 -0.00172 0.00000 -0.04146 55 3PY -0.00011 0.00031 -0.00049 -0.00005 -0.00780 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00016 0.00017 -0.00730 -0.00000 0.01951 58 4YY -0.00003 0.00024 -0.00783 0.00010 -0.00482 59 4ZZ 0.00003 0.00017 -0.00792 0.00013 -0.00448 60 4XY -0.00005 0.00016 0.00021 -0.00006 0.00617 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.11466 -1.08800 -0.70800 -0.59666 -0.58674 1 1 N 1S -0.00445 0.01555 -0.10175 0.06736 0.00000 2 2S 0.01131 -0.03674 0.26043 -0.18401 0.00000 3 2PX -0.32273 -0.11882 -0.05147 -0.12316 0.00000 4 2PY 0.11049 -0.19643 -0.25789 -0.27687 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50225 6 3S 0.00650 -0.00654 0.28653 -0.19128 0.00000 7 3PX 0.00767 0.00602 -0.00857 -0.04064 0.00000 8 3PY 0.00199 -0.00668 -0.08453 -0.08495 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23731 10 4XX -0.00355 -0.01897 -0.01013 0.01780 0.00000 11 4YY 0.00139 0.02671 -0.00067 -0.00034 0.00000 12 4ZZ -0.00040 0.00199 -0.00317 0.00058 0.00000 13 4XY -0.02486 0.00104 0.01249 0.00586 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00341 16 2 O 1S 0.04539 -0.18512 0.05936 -0.00376 0.00000 17 2S -0.09883 0.41648 -0.13375 0.00717 0.00000 18 2PX -0.04905 0.09246 -0.12337 -0.12776 0.00000 19 2PY -0.00381 0.04579 0.33948 0.17595 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.18457 21 3S -0.10658 0.41400 -0.19644 0.02261 0.00000 22 3PX -0.03318 0.04840 -0.06069 -0.07208 0.00000 23 3PY -0.00419 0.03277 0.15521 0.10567 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10953 25 4XX -0.00674 0.01161 -0.02032 -0.01369 0.00000 26 4YY 0.00226 0.00969 0.02468 0.00778 0.00000 27 4ZZ 0.00463 -0.01096 0.00048 -0.00075 0.00000 28 4XY -0.00573 -0.00524 0.02245 0.00700 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01530 31 3 H 1S -0.03674 0.11280 -0.16759 -0.09476 0.00000 32 2S 0.00485 -0.00700 -0.06253 -0.02450 0.00000 33 4 O 1S -0.14837 0.02346 0.08582 -0.06983 0.00000 34 2S 0.32960 -0.05267 -0.19060 0.14983 0.00000 35 2PX 0.10759 -0.03417 0.02604 -0.23784 0.00000 36 2PY -0.08749 -0.01129 -0.11433 -0.01004 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.25393 38 3S 0.31477 -0.04390 -0.27231 0.26373 0.00000 39 3PX 0.04751 -0.01835 0.00336 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0.00004 -0.00000 0.00000 -0.00001 51 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 52 2PZ -0.00245 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00051 0.00008 0.00003 -0.00005 54 3PX 0.00000 -0.00019 0.00009 0.00009 -0.00007 55 3PY 0.00000 -0.00009 0.00002 0.00000 0.00003 56 3PZ -0.01558 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00008 -0.00000 -0.00000 0.00001 58 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 4XZ -0.00018 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00192 47 4YZ 0.00000 0.00101 48 5 O 1S 0.00000 0.00000 2.08070 49 2S 0.00000 0.00000 -0.04370 0.52259 50 2PX 0.00000 0.00000 0.00000 0.00000 0.51651 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 -0.04533 0.49320 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.13509 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ -0.00014 -0.00003 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00035 -0.00443 0.00000 58 4YY 0.00000 0.00000 -0.00036 -0.00595 0.00000 59 4ZZ 0.00000 0.00000 -0.00040 -0.00469 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PY 0.81658 52 2PZ 0.00000 0.65371 53 3S 0.00000 0.00000 0.89059 54 3PX 0.00000 0.00000 0.00000 0.14910 55 3PY 0.26575 0.00000 0.00000 0.00000 0.34721 56 3PZ 0.00000 0.21877 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.01859 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00910 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00532 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PZ 0.29454 57 4XX 0.00000 0.00476 58 4YY 0.00000 -0.00017 0.00090 59 4ZZ 0.00000 -0.00008 0.00008 0.00037 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00203 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 4XZ 0.00255 62 4YZ 0.00000 0.00031 Gross orbital populations: 1 1 1 N 1S 1.99194 2 2S 0.84522 3 2PX 0.83671 4 2PY 0.75458 5 2PZ 0.76267 6 3S 0.36794 7 3PX 0.03101 8 3PY 0.15044 9 3PZ 0.37855 10 4XX 0.04565 11 4YY 0.03345 12 4ZZ -0.02220 13 4XY 0.05164 14 4XZ 0.04002 15 4YZ 0.01797 16 2 O 1S 1.99271 17 2S 0.93537 18 2PX 0.98289 19 2PY 0.74623 20 2PZ 1.13525 21 3S 0.96329 22 3PX 0.54947 23 3PY 0.37609 24 3PZ 0.72651 25 4XX 0.01679 26 4YY 0.02212 27 4ZZ -0.01249 28 4XY 0.00960 29 4XZ 0.00230 30 4YZ 0.00372 31 3 H 1S 0.46215 32 2S 0.10696 33 4 O 1S 1.99286 34 2S 0.92908 35 2PX 0.91511 36 2PY 1.02787 37 2PZ 0.89391 38 3S 1.06179 39 3PX 0.43213 40 3PY 0.52295 41 3PZ 0.53684 42 4XX 0.00346 43 4YY -0.00676 44 4ZZ -0.00985 45 4XY 0.01371 46 4XZ 0.00898 47 4YZ 0.00458 48 5 O 1S 1.99284 49 2S 0.92595 50 2PX 0.80014 51 2PY 1.12187 52 2PZ 0.91475 53 3S 1.06340 54 3PX 0.34700 55 3PY 0.63008 56 3PZ 0.56112 57 4XX 0.01295 58 4YY -0.01233 59 4ZZ -0.01139 60 4XY 0.00957 61 4XZ 0.01166 62 4YZ 0.00116 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.443980 0.177240 -0.011145 0.353390 0.322132 2 O 0.177240 8.266223 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 8.231312 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 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= -7.1200 ZZZ= 0.0000 XYY= 4.8613 XXY= -2.7904 XXZ= 0.0000 XZZ= 0.1463 YZZ= 0.3527 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3403 YYYY= -90.0405 ZZZZ= -14.2420 XXXY= -0.6329 XXXZ= 0.0000 YYYX= -6.4185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0893 XXZZ= -17.8067 YYZZ= -19.4838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0880 N-N= 1.257715401436D+02 E-N=-9.123511281778D+02 KE= 2.785547909107D+02 Symmetry A' KE= 2.650042228046D+02 Symmetry A" KE= 1.355056810611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.253213 29.030310 2 O -19.222592 29.031507 3 O -19.222200 29.031347 4 O -14.651380 21.968532 5 O -1.297460 2.498013 6 O -1.114659 2.803572 7 O -1.088002 2.765216 8 O -0.707996 2.530726 9 O -0.596657 2.644105 10 O -0.586737 1.848188 11 O -0.555598 2.617391 12 O -0.486163 2.400625 13 O -0.376721 2.462963 14 O -0.360297 2.520431 15 O -0.348390 2.464133 16 O -0.327947 2.660336 17 V -0.076625 2.967995 18 V 0.039205 2.472670 19 V 0.067671 2.620508 20 V 0.242641 3.706980 21 V 0.370513 3.496832 22 V 0.596790 2.260517 23 V 0.619511 2.641401 24 V 0.625521 2.687551 25 V 0.699125 2.634706 26 V 0.739893 2.384150 27 V 0.806032 2.727143 28 V 0.822396 3.058421 29 V 0.872270 3.460391 30 V 0.875723 3.156892 31 V 0.899503 3.404748 32 V 0.952132 2.450027 33 V 0.986947 3.138487 34 V 1.015630 3.029028 35 V 1.035896 2.963468 36 V 1.292120 2.658321 37 V 1.297808 2.500632 38 V 1.349288 2.693119 39 V 1.416390 2.703418 40 V 1.488465 3.105938 41 V 1.688077 2.850435 42 V 1.735261 2.847176 43 V 1.760955 2.988819 44 V 1.762435 2.858004 45 V 1.769106 2.855983 46 V 1.914197 3.435450 47 V 1.942469 3.819655 48 V 2.008808 3.471363 49 V 2.119810 3.415356 50 V 2.134239 3.635220 51 V 2.430129 3.895466 52 V 2.453842 3.764197 53 V 2.646342 4.788401 54 V 2.681713 4.020716 55 V 2.805409 5.134088 56 V 2.824068 5.126100 57 V 2.898385 4.867635 58 V 3.020242 5.126858 59 V 3.410990 9.264974 60 V 3.709663 10.152894 61 V 3.807973 9.784381 62 V 3.864036 10.398898 Total kinetic energy from orbitals= 2.785547909107D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556272/Gau-18313.EIn" output file "/scratch/webmo-13362/556272/Gau-18313.EOu" message file "/scratch/webmo-13362/556272/Gau-18313.EMs" fchk file "/scratch/webmo-13362/556272/Gau-18313.EFC" mat. el file "/scratch/webmo-13362/556272/Gau-18313.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556272/Gau-18313.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 18 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 18 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 18 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 48 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 48 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 48 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 54 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 15 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1953 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1953 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1953 length 1953 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1953 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3844 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5859 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 62 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3844 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1953 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1953 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1953 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1953 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: HO3N nitric acid Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.65135 2 N 1 s Val( 2s) 1.04948 -0.49762 3 N 1 s Ryd( 3s) 0.00237 1.97850 4 N 1 s Ryd( 4s) 0.00058 2.16990 5 N 1 px Val( 2p) 0.99062 -0.24051 6 N 1 px Ryd( 3p) 0.01990 0.79883 7 N 1 py Val( 2p) 0.99510 -0.29074 8 N 1 py Ryd( 3p) 0.00857 0.81975 9 N 1 pz Val( 2p) 1.17352 -0.36126 10 N 1 pz Ryd( 3p) 0.00137 0.65292 11 N 1 dxy Ryd( 3d) 0.00523 2.39364 12 N 1 dxz Ryd( 3d) 0.00588 2.02001 13 N 1 dyz Ryd( 3d) 0.00264 1.82698 14 N 1 dx2y2 Ryd( 3d) 0.00714 2.45915 15 N 1 dz2 Ryd( 3d) 0.00060 2.18742 16 O 2 s Cor( 1s) 2.00000 -19.25318 17 O 2 s Val( 2s) 1.75812 -0.83999 18 O 2 s Ryd( 3s) 0.00131 1.62796 19 O 2 s Ryd( 4s) 0.00004 3.53231 20 O 2 px Val( 2p) 1.67321 -0.37483 21 O 2 px Ryd( 3p) 0.00067 1.09335 22 O 2 py Val( 2p) 1.23163 -0.32871 23 O 2 py Ryd( 3p) 0.00179 0.98376 24 O 2 pz Val( 2p) 1.87028 -0.37351 25 O 2 pz Ryd( 3p) 0.00082 0.88428 26 O 2 dxy Ryd( 3d) 0.00211 2.15071 27 O 2 dxz Ryd( 3d) 0.00194 1.69001 28 O 2 dyz Ryd( 3d) 0.00081 1.89795 29 O 2 dx2y2 Ryd( 3d) 0.00317 2.35240 30 O 2 dz2 Ryd( 3d) 0.00210 2.09560 31 H 3 s Val( 1s) 0.49535 0.07961 32 H 3 s Ryd( 2s) 0.00232 0.60377 33 O 4 s Cor( 1s) 2.00000 -19.22239 34 O 4 s Val( 2s) 1.74512 -0.74927 35 O 4 s Ryd( 3s) 0.00202 1.60721 36 O 4 s Ryd( 4s) 0.00002 3.36811 37 O 4 px Val( 2p) 1.46994 -0.29224 38 O 4 px Ryd( 3p) 0.00105 1.06756 39 O 4 py Val( 2p) 1.64142 -0.30375 40 O 4 py Ryd( 3p) 0.00116 1.04085 41 O 4 pz Val( 2p) 1.44266 -0.30670 42 O 4 pz Ryd( 3p) 0.00167 0.94313 43 O 4 dxy Ryd( 3d) 0.00364 2.39543 44 O 4 dxz Ryd( 3d) 0.00281 1.95558 45 O 4 dyz Ryd( 3d) 0.00154 1.85953 46 O 4 dx2y2 Ryd( 3d) 0.00395 2.23186 47 O 4 dz2 Ryd( 3d) 0.00106 2.00205 48 O 5 s Cor( 1s) 2.00000 -19.22201 49 O 5 s Val( 2s) 1.75492 -0.75998 50 O 5 s Ryd( 3s) 0.00139 1.65327 51 O 5 s Ryd( 4s) 0.00004 3.32482 52 O 5 px Val( 2p) 1.30818 -0.28533 53 O 5 px Ryd( 3p) 0.00041 1.10644 54 O 5 py Val( 2p) 1.80484 -0.32220 55 O 5 py Ryd( 3p) 0.00119 1.01877 56 O 5 pz Val( 2p) 1.48841 -0.31276 57 O 5 pz Ryd( 3p) 0.00145 0.93986 58 O 5 dxy Ryd( 3d) 0.00356 2.25655 59 O 5 dxz Ryd( 3d) 0.00373 2.02119 60 O 5 dyz Ryd( 3d) 0.00046 1.78064 61 O 5 dx2y2 Ryd( 3d) 0.00369 2.35253 62 O 5 dz2 Ryd( 3d) 0.00103 1.99109 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.73701 2.00000 4.20873 0.05427 6.26299 O 2 -0.54799 2.00000 6.53324 0.01476 8.54799 H 3 0.50233 0.00000 0.49535 0.00232 0.49767 O 4 -0.31805 2.00000 6.29914 0.01892 8.31805 O 5 -0.37329 2.00000 6.35635 0.01695 8.37329 ==================================================================== * Total * 0.00000 7.99999 23.89280 0.10721 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.89280 ( 99.5533% of 24) Natural Minimal Basis 31.89279 ( 99.6650% of 32) Natural Rydberg Basis 0.10721 ( 0.3350% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.05)2p( 3.16)3p( 0.03)3d( 0.02) O 2 [core]2s( 1.76)2p( 4.78)3d( 0.01) H 3 1s( 0.50) O 4 [core]2s( 1.75)2p( 4.55)3d( 0.01) O 5 [core]2s( 1.75)2p( 4.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 30.54233 1.45767 4 9 0 3 2 2 2 2 1.87 30.87214 1.12786 4 7 0 5 2 2 3 2 1.84 30.57793 1.42207 4 5 0 7 2 3 4 2 1.83 30.96649 1.03351 4 5 0 7 1 2 5 2 1.52 30.96649 1.03351 4 5 0 7 1 2 6 2 1.51 30.47925 1.52075 4 4 0 8 1 3 7 2 1.83 30.96649 1.03351 4 5 0 7 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 22.96649 ( 95.694% of 24) ================== ============================= Total Lewis 30.96649 ( 96.770% of 32) ----------------------------------------------------- Valence non-Lewis 0.96611 ( 3.019% of 32) Rydberg non-Lewis 0.06741 ( 0.211% of 32) ================== ============================= Total non-Lewis 1.03351 ( 3.230% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98657) LP ( 1) O 2 s( 59.68%)p 0.67( 40.26%)d 0.00( 0.06%) 0.0000 0.7725 0.0063 -0.0019 -0.5891 0.0035 -0.2356 0.0034 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0142 0.0065 6. (1.87304) LP ( 2) O 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0107 0.0000 0.0317 0.0187 0.0000 0.0000 7. (1.97889) LP ( 1) O 4 s( 74.73%)p 0.34( 25.25%)d 0.00( 0.02%) 0.0000 0.8644 0.0103 -0.0003 -0.4372 -0.0009 0.2476 0.0001 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0063 0.0085 8. (1.83836) LP ( 2) O 4 s( 0.22%)p99.99( 99.57%)d 0.97( 0.21%) 0.0000 0.0465 0.0030 0.0005 0.5596 0.0043 0.8262 0.0052 0.0000 0.0000 0.0160 0.0000 0.0000 0.0431 0.0008 9. (1.97719) LP ( 1) O 5 s( 75.89%)p 0.32( 24.09%)d 0.00( 0.02%) 0.0000 0.8711 0.0085 -0.0005 0.4838 0.0004 0.0826 -0.0030 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0111 0.0073 10. (1.84763) LP ( 2) O 5 s( 0.15%)p99.99( 99.65%)d 1.30( 0.20%) 0.0000 0.0388 -0.0029 0.0014 -0.2353 -0.0015 0.9701 0.0073 0.0000 0.0000 -0.0373 0.0000 0.0000 0.0240 0.0027 11. (1.49243) LP ( 3) O 5 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0006 0.0000 -0.0491 -0.0168 0.0000 0.0000 12. (1.99321) BD ( 1) N 1- O 2 ( 45.80%) 0.6768* N 1 s( 25.56%)p 2.91( 74.29%)d 0.01( 0.15%) 0.0000 0.5047 0.0291 -0.0080 -0.1451 -0.0165 -0.8494 -0.0094 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0345 -0.0137 ( 54.20%) 0.7362* O 2 s( 17.34%)p 4.76( 82.43%)d 0.01( 0.23%) 0.0000 0.4163 -0.0065 0.0000 0.1903 -0.0106 0.8876 0.0117 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0267 -0.0275 13. (1.99789) BD ( 1) N 1- O 4 ( 40.04%) 0.6328* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0303 0.0000 -0.0430 0.0296 0.0000 0.0000 ( 59.96%) 0.7743* O 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0139 0.0000 0.0467 -0.0339 0.0000 0.0000 14. (1.99579) BD ( 2) N 1- O 4 ( 48.71%) 0.6979* N 1 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) 0.0000 0.6124 -0.0134 0.0058 -0.6324 -0.0327 0.4710 0.0296 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0129 -0.0105 ( 51.29%) 0.7162* O 4 s( 25.14%)p 2.96( 74.47%)d 0.02( 0.38%) 0.0000 0.5001 -0.0364 0.0006 0.7012 -0.0151 -0.5028 0.0102 0.0000 0.0000 -0.0518 0.0000 0.0000 0.0179 -0.0289 15. (1.99669) BD ( 1) N 1- O 5 ( 48.81%) 0.6986* N 1 s( 36.92%)p 1.71( 62.96%)d 0.00( 0.12%) 0.0000 0.6076 -0.0084 0.0044 0.7582 0.0427 0.2292 0.0217 0.0000 0.0000 0.0138 0.0000 0.0000 0.0294 -0.0110 ( 51.19%) 0.7155* O 5 s( 24.02%)p 3.15( 75.60%)d 0.02( 0.38%) 0.0000 0.4891 -0.0309 0.0008 -0.8401 0.0165 -0.2235 0.0046 0.0000 0.0000 0.0278 0.0000 0.0000 0.0464 -0.0291 16. (1.98880) BD ( 1) O 2- H 3 ( 75.53%) 0.8691* O 2 s( 22.96%)p 3.35( 76.82%)d 0.01( 0.22%) 0.0000 0.4789 -0.0145 0.0032 0.7836 0.0049 -0.3916 -0.0292 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0366 -0.0271 ( 24.47%) 0.4947* H 3 s(100.00%) 1.0000 -0.0092 ---------------- non-Lewis ---------------------------------------------------- 17. (0.21836) BD*( 1) N 1- O 2 ( 54.20%) 0.7362* N 1 s( 25.56%)p 2.91( 74.29%)d 0.01( 0.15%) 0.0000 0.5047 0.0291 -0.0080 -0.1451 -0.0165 -0.8494 -0.0094 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0345 -0.0137 ( 45.80%) -0.6768* O 2 s( 17.34%)p 4.76( 82.43%)d 0.01( 0.23%) 0.0000 0.4163 -0.0065 0.0000 0.1903 -0.0106 0.8876 0.0117 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0267 -0.0275 18. (0.62089) BD*( 1) N 1- O 4 ( 59.96%) 0.7743* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0303 0.0000 -0.0430 0.0296 0.0000 0.0000 ( 40.04%) -0.6328* O 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0139 0.0000 0.0467 -0.0339 0.0000 0.0000 19. (0.05314) BD*( 2) N 1- O 4 ( 51.29%) 0.7162* N 1 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) 0.0000 0.6124 -0.0134 0.0058 -0.6324 -0.0327 0.4710 0.0296 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0129 -0.0105 ( 48.71%) -0.6979* O 4 s( 25.14%)p 2.96( 74.47%)d 0.02( 0.38%) 0.0000 0.5001 -0.0364 0.0006 0.7012 -0.0151 -0.5028 0.0102 0.0000 0.0000 -0.0518 0.0000 0.0000 0.0179 -0.0289 20. (0.06227) BD*( 1) N 1- O 5 ( 51.19%) 0.7155* N 1 s( 36.92%)p 1.71( 62.96%)d 0.00( 0.12%) 0.0000 0.6076 -0.0084 0.0044 0.7582 0.0427 0.2292 0.0217 0.0000 0.0000 0.0138 0.0000 0.0000 0.0294 -0.0110 ( 48.81%) -0.6986* O 5 s( 24.02%)p 3.15( 75.60%)d 0.02( 0.38%) 0.0000 0.4891 -0.0309 0.0008 -0.8401 0.0165 -0.2235 0.0046 0.0000 0.0000 0.0278 0.0000 0.0000 0.0464 -0.0291 21. (0.01145) BD*( 1) O 2- H 3 ( 24.47%) 0.4947* O 2 s( 22.96%)p 3.35( 76.82%)d 0.01( 0.22%) 0.0000 -0.4789 0.0145 -0.0032 -0.7836 -0.0049 0.3916 0.0292 0.0000 0.0000 0.0126 0.0000 0.0000 -0.0366 0.0271 ( 75.53%) -0.8691* H 3 s(100.00%) -1.0000 0.0092 22. (0.01981) RY ( 1) N 1 s( 0.22%)p99.99( 92.52%)d33.16( 7.26%) 0.0000 0.0005 0.0450 -0.0128 0.0618 -0.9571 0.0178 -0.0715 0.0000 0.0000 -0.1633 0.0000 0.0000 -0.2141 -0.0080 23. (0.01378) RY ( 2) N 1 s( 5.56%)p 9.32( 51.78%)d 7.68( 42.67%) 0.0000 0.0233 0.2331 -0.0261 -0.0042 0.1541 0.0559 -0.7007 0.0000 0.0000 0.2582 0.0000 0.0000 -0.5946 -0.0801 24. (0.00870) RY ( 3) N 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 -0.0455 0.0000 0.9571 -0.2821 0.0000 0.0000 25. (0.00396) RY ( 4) N 1 s( 1.00%)p 5.65( 5.67%)d93.04( 93.33%) 0.0000 0.0000 0.0996 -0.0107 -0.0184 -0.2339 0.0053 -0.0398 0.0000 0.0000 0.8741 0.0000 0.0000 0.4102 -0.0310 26. (0.00368) RY ( 5) N 1 s( 13.26%)p 2.46( 32.57%)d 4.09( 54.17%) 0.0000 0.0061 0.3250 0.1642 -0.0009 -0.0233 -0.0087 -0.5702 0.0000 0.0000 -0.3672 0.0000 0.0000 0.6346 -0.0641 27. (0.00244) RY ( 6) N 1 s( 0.00%)p 1.00( 2.63%)d37.07( 97.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.1617 0.0000 0.2866 0.9443 0.0000 0.0000 28. (0.00086) RY ( 7) N 1 s( 68.63%)p 0.22( 15.36%)d 0.23( 16.00%) 0.0000 -0.0184 0.6821 0.4698 0.0024 0.0317 0.0149 0.3904 0.0000 0.0000 0.0112 0.0000 0.0000 -0.1495 -0.3709 29. (0.00030) RY ( 8) N 1 s( 95.12%)p 0.02( 2.36%)d 0.03( 2.52%) 0.0000 0.0007 -0.5509 0.8048 -0.0015 -0.0288 -0.0191 -0.1496 0.0000 0.0000 0.0698 0.0000 0.0000 -0.0353 -0.1381 30. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 31. (0.00000) RY (10) N 1 s( 16.21%)p 0.01( 0.11%)d 5.16( 83.68%) 32. (0.00156) RY ( 1) O 2 s( 62.74%)p 0.49( 30.86%)d 0.10( 6.39%) 0.0000 0.0048 0.7885 0.0750 -0.0001 0.2490 0.0156 -0.4964 0.0000 0.0000 0.1687 0.0000 0.0000 0.1364 0.1300 33. (0.00076) RY ( 2) O 2 s( 0.00%)p 1.00( 79.74%)d 0.25( 20.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8930 0.0000 0.0337 0.4489 0.0000 0.0000 34. (0.00051) RY ( 3) O 2 s( 4.85%)p15.87( 77.02%)d 3.74( 18.13%) 0.0000 -0.0011 0.1950 0.1024 0.0103 -0.8447 0.0017 -0.2378 0.0000 0.0000 -0.3417 0.0000 0.0000 -0.2144 0.1361 35. (0.00021) RY ( 4) O 2 s( 1.09%)p23.01( 25.09%)d67.69( 73.82%) 0.0000 0.0124 0.0951 -0.0413 0.0046 -0.4053 -0.0348 0.2923 0.0000 0.0000 0.8402 0.0000 0.0000 0.0962 0.1514 36. (0.00009) RY ( 5) O 2 s( 24.26%)p 2.31( 56.02%)d 0.81( 19.72%) 37. (0.00005) RY ( 6) O 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 38. (0.00001) RY ( 7) O 2 s( 66.80%)p 0.01( 0.80%)d 0.48( 32.40%) 39. (0.00000) RY ( 8) O 2 s( 3.96%)p 2.47( 9.78%)d21.77( 86.25%) 40. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00( 20.26%)d 3.94( 79.74%) 41. (0.00000) RY (10) O 2 s( 36.31%)p 0.03( 0.91%)d 1.73( 62.78%) 42. (0.00236) RY ( 1) H 3 s(100.00%) 0.0092 1.0000 43. (0.00214) RY ( 1) O 4 s( 0.00%)p 1.00( 94.10%)d 0.06( 5.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 0.9697 0.0000 -0.2177 0.1076 0.0000 0.0000 44. (0.00190) RY ( 2) O 4 s( 8.64%)p 9.95( 85.96%)d 0.62( 5.40%) 0.0000 0.0051 0.2939 -0.0025 0.0153 0.6301 -0.0073 0.6799 0.0000 0.0000 -0.0433 0.0000 0.0000 -0.2159 0.0741 45. (0.00062) RY ( 3) O 4 s( 67.36%)p 0.39( 26.06%)d 0.10( 6.58%) 0.0000 0.0079 0.8147 0.0992 0.0220 0.1383 -0.0141 -0.4907 0.0000 0.0000 -0.2337 0.0000 0.0000 0.0475 0.0945 46. (0.00006) RY ( 4) O 4 s( 8.42%)p 0.26( 2.23%)d10.61( 89.35%) 47. (0.00004) RY ( 5) O 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 48. (0.00003) RY ( 6) O 4 s( 25.41%)p 2.11( 53.61%)d 0.83( 20.97%) 49. (0.00001) RY ( 7) O 4 s( 11.81%)p 0.21( 2.49%)d 7.25( 85.70%) 50. (0.00000) RY ( 8) O 4 s( 0.26%)p67.46( 17.43%)d99.99( 82.31%) 51. (0.00000) RY ( 9) O 4 s( 0.00%)p 1.00( 6.13%)d15.32( 93.87%) 52. (0.00000) RY (10) O 4 s( 78.01%)p 0.17( 12.92%)d 0.12( 9.07%) 53. (0.00157) RY ( 1) O 5 s( 0.00%)p 1.00( 92.31%)d 0.08( 7.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9607 0.0000 0.2767 0.0189 0.0000 0.0000 54. (0.00124) RY ( 2) O 5 s( 0.43%)p99.99( 90.51%)d20.91( 9.06%) 0.0000 -0.0035 0.0100 0.0650 0.0044 0.2423 -0.0049 -0.9200 0.0000 0.0000 -0.2129 0.0000 0.0000 0.2102 -0.0331 55. (0.00054) RY ( 3) O 5 s( 80.12%)p 0.17( 13.70%)d 0.08( 6.18%) 0.0000 0.0079 0.8843 0.1382 -0.0278 -0.3541 0.0009 -0.1041 0.0000 0.0000 0.2021 0.0000 0.0000 0.0911 0.1125 56. (0.00006) RY ( 4) O 5 s( 0.92%)p 8.22( 7.57%)d99.35( 91.51%) 57. (0.00004) RY ( 5) O 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 58. (0.00003) RY ( 6) O 5 s( 25.67%)p 1.97( 50.59%)d 0.93( 23.74%) 59. (0.00002) RY ( 7) O 5 s( 62.32%)p 0.03( 1.83%)d 0.58( 35.85%) 60. (0.00000) RY ( 8) O 5 s( 17.93%)p 2.00( 35.77%)d 2.58( 46.30%) 61. (0.00000) RY ( 9) O 5 s( 0.00%)p 1.00( 7.94%)d11.59( 92.06%) 62. (0.00000) RY (10) O 5 s( 12.55%)p 0.06( 0.69%)d 6.91( 86.76%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 2 -- -- 90.0 199.5 -- -- -- -- 6. LP ( 2) O 2 -- -- 0.5 27.8 -- -- -- -- 7. LP ( 1) O 4 -- -- 90.0 151.7 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 55.0 -- -- -- -- 10. LP ( 2) O 5 -- -- 90.0 104.4 -- -- -- -- 11. LP ( 3) O 5 -- -- 0.6 199.2 -- -- -- -- 12. BD ( 1) N 1- O 2 90.0 258.9 90.0 260.0 1.0 90.0 77.8 1.1 13. BD ( 1) N 1- O 4 90.0 145.0 1.2 148.4 88.8 0.7 323.9 89.3 14. BD ( 2) N 1- O 4 90.0 145.0 90.0 143.8 1.2 -- -- -- 15. BD ( 1) N 1- O 5 90.0 14.6 90.0 16.7 2.1 -- -- -- 16. BD ( 1) O 2- H 3 90.0 336.3 90.0 333.7 2.6 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 4:- N 1-: O 5 52.1/47.9 4.1112 13 11 14 15 11 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 2 20. BD*( 1) N 1- O 5 3.99 1.04 0.058 5. LP ( 1) O 2 22. RY ( 1) N 1 1.27 1.51 0.039 5. LP ( 1) O 2 28. RY ( 7) N 1 0.72 3.38 0.044 6. LP ( 2) O 2 18. BD*( 1) N 1- O 4 41.21 0.21 0.084 6. LP ( 2) O 2 27. RY ( 6) N 1 1.94 2.17 0.058 7. LP ( 1) O 4 17. BD*( 1) N 1- O 2 1.09 0.76 0.026 7. LP ( 1) O 4 20. BD*( 1) N 1- O 5 4.50 1.08 0.062 7. LP ( 1) O 4 22. RY ( 1) N 1 3.61 1.55 0.067 7. LP ( 1) O 4 23. RY ( 2) N 1 1.71 2.13 0.054 7. LP ( 1) O 4 26. RY ( 5) N 1 1.87 2.84 0.065 7. LP ( 1) O 4 28. RY ( 7) N 1 0.78 3.41 0.046 8. LP ( 2) O 4 17. BD*( 1) N 1- O 2 37.13 0.40 0.108 8. LP ( 2) O 4 20. BD*( 1) N 1- O 5 18.48 0.71 0.102 8. LP ( 2) O 4 21. BD*( 1) O 2- H 3 0.53 0.68 0.017 8. LP ( 2) O 4 22. RY ( 1) N 1 1.98 1.18 0.043 8. LP ( 2) O 4 23. RY ( 2) N 1 2.30 1.76 0.057 8. LP ( 2) O 4 25. RY ( 4) N 1 1.79 2.64 0.061 8. LP ( 2) O 4 26. RY ( 5) N 1 0.69 2.47 0.037 8. LP ( 2) O 4 46. RY ( 4) O 4 0.67 2.55 0.037 9. LP ( 1) O 5 17. BD*( 1) N 1- O 2 0.92 0.78 0.024 9. LP ( 1) O 5 19. BD*( 2) N 1- O 4 4.50 1.12 0.063 9. LP ( 1) O 5 21. BD*( 1) O 2- H 3 0.79 1.06 0.026 9. LP ( 1) O 5 22. RY ( 1) N 1 6.20 1.56 0.088 9. LP ( 1) O 5 25. RY ( 4) N 1 0.85 3.02 0.045 9. LP ( 1) O 5 26. RY ( 5) N 1 1.00 2.85 0.048 9. LP ( 1) O 5 28. RY ( 7) N 1 0.73 3.43 0.045 10. LP ( 2) O 5 17. BD*( 1) N 1- O 2 35.04 0.40 0.106 10. LP ( 2) O 5 19. BD*( 2) N 1- O 4 16.94 0.75 0.100 10. LP ( 2) O 5 21. BD*( 1) O 2- H 3 0.89 0.68 0.022 10. LP ( 2) O 5 23. RY ( 2) N 1 3.14 1.77 0.067 10. LP ( 2) O 5 25. RY ( 4) N 1 1.12 2.65 0.049 10. LP ( 2) O 5 26. RY ( 5) N 1 1.20 2.48 0.049 10. LP ( 2) O 5 56. RY ( 4) O 5 0.62 2.48 0.035 11. LP ( 3) O 5 18. BD*( 1) N 1- O 4 172.19 0.15 0.144 11. LP ( 3) O 5 24. RY ( 3) N 1 4.84 2.33 0.095 11. LP ( 3) O 5 27. RY ( 6) N 1 1.53 2.10 0.051 11. LP ( 3) O 5 53. RY ( 1) O 5 1.43 1.28 0.038 11. LP ( 3) O 5 61. RY ( 9) O 5 1.00 2.31 0.043 12. BD ( 1) N 1- O 2 17. BD*( 1) N 1- O 2 1.03 0.93 0.028 12. BD ( 1) N 1- O 2 44. RY ( 2) O 4 1.01 1.92 0.039 12. BD ( 1) N 1- O 2 54. RY ( 2) O 5 0.73 1.88 0.033 13. BD ( 1) N 1- O 4 18. BD*( 1) N 1- O 4 13.56 0.34 0.060 13. BD ( 1) N 1- O 4 33. RY ( 2) O 2 0.58 1.52 0.027 13. BD ( 1) N 1- O 4 53. RY ( 1) O 5 1.41 1.47 0.041 14. BD ( 2) N 1- O 4 21. BD*( 1) O 2- H 3 0.90 1.41 0.032 15. BD ( 1) N 1- O 5 17. BD*( 1) N 1- O 2 0.52 1.12 0.021 16. BD ( 1) O 2- H 3 17. BD*( 1) N 1- O 2 0.63 0.84 0.020 16. BD ( 1) O 2- H 3 19. BD*( 2) N 1- O 4 4.40 1.18 0.064 16. BD ( 1) O 2- H 3 20. BD*( 1) N 1- O 5 0.68 1.15 0.025 16. BD ( 1) O 2- H 3 25. RY ( 4) N 1 0.57 3.08 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HNO3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.65135 2. CR ( 1) O 2 2.00000 -19.25318 3. CR ( 1) O 4 2.00000 -19.22239 4. CR ( 1) O 5 2.00000 -19.22201 5. LP ( 1) O 2 1.98657 -0.65098 20(v),22(v),28(v) 6. LP ( 2) O 2 1.87304 -0.37567 18(v),27(v) 7. LP ( 1) O 4 1.97889 -0.68812 20(v),22(v),26(v),23(v) 17(v),28(v) 8. LP ( 2) O 4 1.83836 -0.31973 17(v),20(v),23(v),22(v) 25(v),26(v),46(g),21(r) 9. LP ( 1) O 5 1.97719 -0.69957 22(v),19(v),26(v),17(v) 25(v),21(r),28(v) 10. LP ( 2) O 5 1.84763 -0.32707 17(v),19(v),23(v),26(v) 25(v),21(r),56(g) 11. LP ( 3) O 5 1.49243 -0.31360 18(v),24(v),27(v),53(g) 61(g) 12. BD ( 1) N 1- O 2 1.99321 -0.85669 17(g),44(v),54(v) 13. BD ( 1) N 1- O 4 1.99789 -0.49972 18(g),53(v),33(v) 14. BD ( 2) N 1- O 4 1.99579 -1.05286 21(v) 15. BD ( 1) N 1- O 5 1.99669 -1.03842 17(g) 16. BD ( 1) O 2- H 3 1.98880 -0.75831 19(v),20(v),17(g),25(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- O 2 0.21836 0.07682 18. BD*( 1) N 1- O 4 0.62089 -0.16323 19. BD*( 2) N 1- O 4 0.05314 0.42108 20. BD*( 1) N 1- O 5 0.06227 0.38979 21. BD*( 1) O 2- H 3 0.01145 0.35725 22. RY ( 1) N 1 0.01981 0.85967 23. RY ( 2) N 1 0.01378 1.44140 24. RY ( 3) N 1 0.00870 2.01537 25. RY ( 4) N 1 0.00396 2.32413 26. RY ( 5) N 1 0.00368 2.15447 27. RY ( 6) N 1 0.00244 1.79042 28. RY ( 7) N 1 0.00086 2.72586 29. RY ( 8) N 1 0.00030 1.01606 30. RY ( 9) N 1 0.00000 0.68992 31. RY (10) N 1 0.00000 2.25736 32. RY ( 1) O 2 0.00156 1.37651 33. RY ( 2) O 2 0.00076 1.02329 34. RY ( 3) O 2 0.00051 1.19802 35. RY ( 4) O 2 0.00021 1.88787 36. RY ( 5) O 2 0.00009 1.13610 37. RY ( 6) O 2 0.00005 1.68171 38. RY ( 7) O 2 0.00001 3.32141 39. RY ( 8) O 2 0.00000 2.31096 40. RY ( 9) O 2 0.00000 1.76940 41. RY (10) O 2 0.00000 2.60105 42. RY ( 1) H 3 0.00236 0.59759 43. RY ( 1) O 4 0.00214 0.95761 44. RY ( 2) O 4 0.00190 1.06081 45. RY ( 3) O 4 0.00062 1.83840 46. RY ( 4) O 4 0.00006 2.23076 47. RY ( 5) O 4 0.00004 1.76983 48. RY ( 6) O 4 0.00003 1.31918 49. RY ( 7) O 4 0.00001 2.02110 50. RY ( 8) O 4 0.00000 2.01271 51. RY ( 9) O 4 0.00000 2.03000 52. RY (10) O 4 0.00000 3.21920 53. RY ( 1) O 5 0.00157 0.96747 54. RY ( 2) O 5 0.00124 1.02161 55. RY ( 3) O 5 0.00054 1.91439 56. RY ( 4) O 5 0.00006 2.14877 57. RY ( 5) O 5 0.00004 1.77450 58. RY ( 6) O 5 0.00003 1.32489 59. RY ( 7) O 5 0.00002 2.77105 60. RY ( 8) O 5 0.00000 2.39375 61. RY ( 9) O 5 0.00000 2.00056 62. RY (10) O 5 0.00000 2.11978 ------------------------------- Total Lewis 30.96649 ( 96.7703%) Valence non-Lewis 0.96611 ( 3.0191%) Rydberg non-Lewis 0.06741 ( 0.2106%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 2 5 3 END BOND S 1 2 D 1 4 S 1 5 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.11231785 2 6 0 17 0 1.601 1.070 2 12/28 0.09646291 13 188 0 3 0 0.364 0.174 3 14/31 0.09646154 5 7 0 0 0 0.000 0.000 QPNRT(14/31): D(0)=0.12917320; D(w)=0.09646154; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.31; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. N 0 1 0 2 1 2. O 1 2 1 0 0 3. H 0 1 0 0 0 4. O 2 0 0 2 0 5. O 1 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 23.13 2 20.56 ( N 1- O 4), N 1- O 5, O 4, ( O 5) 3 16.92 ( N 1- O 4), O 4- O 5, N 1, ( O 5) 4 10.29 ( N 1- O 2), N 1- O 4, O 2, ( O 4) 5 5.75 ( N 1- O 4), ( N 1- O 4), N 1- O 5, N 1- O 5, O 4, O 4, ( O 5), ( O 5) 6 4.92 ( N 1- O 4), O 2- O 4, N 1, ( O 2) 7 4.08 ( N 1- O 2), O 4- O 5, N 1, O 2, ( O 4), ( O 5) 8 3.69 ( N 1- O 4), ( N 1- O 4), N 1- O 5, O 4- O 5, N 1, O 4, ( O 5), ( O 5) 9 2.96 ( N 1- O 4), O 2- O 5, N 1, ( O 2), O 4, ( O 5) 10 2.79 N 1- O 2, ( N 1- O 4), ( N 1- O 5), O 4- O 5, N 1, ( O 2) 11 2.11 ( N 1- O 4), ( N 1- O 4), N 1- O 5, O 4- O 5, N 1, O 4, ( O 5), ( O 5) 12 1.37 ( N 1- O 2), ( N 1- O 4), N 1- O 5, N 1- O 5, O 2, O 4, ( O 5), ( O 5) 13 1.36 ( N 1- O 5), O 4- O 5, N 1, ( O 4) others 0.05 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. N t 0.3895 0.8705 0.0000 1.3754 1.3646 c --- 0.7783 0.0000 1.1883 1.1848 i --- 0.0922 0.0000 0.1871 0.1798 2. O t 0.8705 2.0506 1.0000 0.0492 0.0296 c 0.7783 --- 0.4303 0.0181 0.0117 i 0.0922 --- 0.5697 0.0311 0.0179 3. H t 0.0000 1.0000 0.0000 0.0000 0.0000 c 0.0000 0.4303 --- 0.0000 0.0000 i 0.0000 0.5697 --- 0.0000 0.0000 4. O t 1.3754 0.0492 0.0000 2.2647 0.3107 c 1.1883 0.0181 0.0000 --- 0.2527 i 0.1871 0.0311 0.0000 --- 0.0580 5. O t 1.3646 0.0296 0.0000 0.3107 2.2952 c 1.1848 0.0117 0.0000 0.2527 --- i 0.1798 0.0179 0.0000 0.0580 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. N 3.6105 3.1514 0.4591 8.0000 2. O 1.9494 1.2384 0.7109 8.0000 3. H 1.0000 0.4303 0.5697 2.0000 4. O 1.7353 1.4591 0.2762 8.0000 5. O 1.7048 1.4492 0.2557 8.0000 $NRTSTR STR ! Wgt=23.13%; rhoNL=1.03351; D(0)=0.12917 LONE 2 2 4 2 5 3 END BOND S 1 2 D 1 4 S 1 5 S 2 3 END END STR ! Wgt=20.56%; rhoNL=1.07909; D(0)=0.13199 LONE 2 2 4 3 5 2 END BOND S 1 2 S 1 4 D 1 5 S 2 3 END END STR ! Wgt=16.92%; rhoNL=1.35494; D(0)=0.14789 LONE 1 1 2 2 4 2 5 2 END BOND S 1 2 S 1 4 S 1 5 S 2 3 S 4 5 END END STR ! Wgt=10.29%; rhoNL=2.26222; D(0)=0.19106 LONE 2 3 4 1 5 3 END BOND T 1 4 S 1 5 S 2 3 END END STR ! Wgt=5.75%; rhoNL=2.02323; D(0)=0.18069 LONE 2 2 4 4 5 1 END BOND S 1 2 T 1 5 S 2 3 END END STR ! Wgt=4.92%; rhoNL=2.34123; D(0)=0.19437 LONE 1 1 2 1 4 2 5 3 END BOND S 1 2 S 1 4 S 1 5 S 2 3 S 2 4 END END STR ! Wgt=4.08%; rhoNL=2.58365; D(0)=0.20418 LONE 1 1 2 3 4 1 5 2 END BOND D 1 4 S 1 5 S 2 3 S 4 5 END END STR ! Wgt=3.69%; rhoNL=2.04792; D(0)=0.18179 LONE 1 1 2 2 4 3 5 1 END BOND S 1 2 D 1 5 S 2 3 S 4 5 END END STR ! Wgt=2.96%; rhoNL=2.34911; D(0)=0.19469 LONE 1 1 2 1 4 3 5 2 END BOND S 1 2 S 1 4 S 1 5 S 2 3 S 2 5 END END STR ! Wgt=2.79%; rhoNL=2.34304; D(0)=0.19444 LONE 1 1 2 1 4 2 5 3 END BOND D 1 2 S 1 4 S 2 3 S 4 5 END END STR ! Wgt=2.11%; rhoNL=2.29908; D(0)=0.19261 LONE 1 1 2 2 4 3 5 1 END BOND S 1 2 D 1 5 S 2 3 S 4 5 END END STR ! Wgt=1.37%; rhoNL=2.22488; D(0)=0.18948 LONE 2 3 4 3 5 1 END BOND S 1 4 T 1 5 S 2 3 END END STR ! Wgt=1.36%; rhoNL=2.08517; D(0)=0.18343 LONE 1 1 2 2 4 1 5 3 END BOND S 1 2 D 1 4 S 2 3 S 4 5 END END $END NBO analysis completed in 0.68 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50934424 words (388.60 MB) Maximum scratch memory used by G16NBO was 14312 words (0.11 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556272/Gau-18313.EUF" Read unf file /scratch/webmo-13362/556272/Gau-18313.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title HO3N nitric acid Cs NAtoms= 5 NBasis= 62 NBsUse= 62 ICharg= 0 Multip= 1 NE= 32 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 NRI=1 N= 5 Recovered energy= -280.878559753 dipole= 0.454187628897 -0.807121056480 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\H1N1O3\BESSELMAN\24-Dec-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ HO3N nitric acid Cs\\0,1\N\O,1,1.410034224\H,2,0.978611425,1,102.61596 48\O,1,1.202643684,2,113.9262192,3,180.,0\O,1,1.217068066,2,115.676523 6,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-280.8785598\RMSD=5.9 43e-09\Dipole=0.6006884,0.,0.7049143\Quadrupole=-0.9061812,0.655171,0. 2510102,0.,2.2398543,0.\PG=CS [SG(H1N1O3)]\\@ The archive entry for this job was punched. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:43:58 2020.