Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567475/Gau-25275.inp" -scrdir="/scratch/webmo-5066/567475/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- 5. Nitric Acid NBO (HNO3) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 Variables: B1 1.18537 B2 1.20057 B3 1.3791 B4 0.96962 A1 130.0168 A2 114.27837 A3 103.4022 D1 180. D2 180. 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 1.185373 3 8 0 0.919462 0.000000 -0.771980 4 8 0 -1.257128 0.000000 -0.567044 5 1 0 -1.074173 0.000000 -1.519252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.185373 0.000000 3 O 1.200568 2.162554 0.000000 4 O 1.379098 2.156696 2.186216 0.000000 5 H 1.860638 2.910127 2.129083 0.969625 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 0.145936 0.000000 2 8 0 -0.958336 0.843576 0.000000 3 8 0 1.165261 0.434950 0.000000 4 8 0 -0.281434 -1.204140 0.000000 5 1 0 0.596072 -1.616639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3077645 12.4652814 6.4363766 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 S 6 1.00 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 S 1 1.00 0.000000000000 0.1293000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1787000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 P 1 1.00 0.000000000000 0.5550000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1725000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1654000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4690000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1093000000D+01 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8262656453 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= 134 RedAO= T EigKep= 2.46D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (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'. 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(RM062X) = -280.891728718 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (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 -- -19.73589 -19.69988 -19.69765 -15.08218 -1.45274 Alpha occ. eigenvalues -- -1.24873 -1.22619 -0.81270 -0.69927 -0.69459 Alpha occ. eigenvalues -- -0.65810 -0.57956 -0.47220 -0.44876 -0.42282 Alpha occ. eigenvalues -- -0.41814 Alpha virt. eigenvalues -- -0.02326 0.04783 0.13605 0.28030 0.35649 Alpha virt. eigenvalues -- 0.39916 0.45128 0.45628 0.47460 0.54973 Alpha virt. eigenvalues -- 0.59823 0.60872 0.61022 0.62741 0.64032 Alpha virt. eigenvalues -- 0.64511 0.72484 0.72606 0.73864 0.76849 Alpha virt. eigenvalues -- 0.92874 0.95736 1.11795 1.18585 1.22184 Alpha virt. eigenvalues -- 1.37767 1.38823 1.45542 1.53173 1.53982 Alpha virt. eigenvalues -- 1.56444 1.64386 1.67975 1.73963 1.82338 Alpha virt. eigenvalues -- 1.87772 1.87834 1.96279 2.11602 2.13430 Alpha virt. eigenvalues -- 2.19483 2.26188 2.26504 2.50183 2.58881 Alpha virt. eigenvalues -- 2.66457 2.85599 3.16675 3.17316 3.22792 Alpha virt. eigenvalues -- 3.25967 3.34550 3.54160 3.55092 3.67919 Alpha virt. eigenvalues -- 3.69017 3.69693 3.69949 3.75990 3.84573 Alpha virt. eigenvalues -- 3.87508 3.94072 3.97845 4.08047 4.13900 Alpha virt. eigenvalues -- 4.16172 4.21638 4.25700 4.44173 4.50374 Alpha virt. eigenvalues -- 4.54716 4.54882 4.55949 4.64783 4.70737 Alpha virt. eigenvalues -- 4.85985 5.10880 5.11663 5.11716 5.12362 Alpha virt. eigenvalues -- 5.15048 5.17988 5.21075 5.37105 5.41482 Alpha virt. eigenvalues -- 5.51228 5.55396 5.78091 5.89053 5.90076 Alpha virt. eigenvalues -- 6.09754 6.20885 6.24671 6.27342 6.27487 Alpha virt. eigenvalues -- 6.31584 6.35813 6.39438 6.46304 6.51385 Alpha virt. eigenvalues -- 6.54565 6.59315 6.64216 6.67470 6.80790 Alpha virt. eigenvalues -- 6.84330 6.87987 6.92323 6.99001 7.08174 Alpha virt. eigenvalues -- 7.14505 7.26190 7.38946 7.62202 8.54463 Alpha virt. eigenvalues -- 11.63009 12.63734 14.11485 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.73589 -19.69988 -19.69765 -15.08218 -1.45274 1 1 N 1S 0.00013 0.00003 0.00005 0.97707 -0.16010 2 2S 0.00066 0.00046 0.00057 -0.00464 0.37129 3 3S -0.00037 0.00029 0.00022 0.04449 0.10559 4 4S 0.00082 -0.00108 -0.00090 0.00550 0.07762 5 5PX 0.00002 -0.00024 0.00025 -0.00008 0.00094 6 5PY 0.00015 0.00021 0.00010 -0.00052 0.02158 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX -0.00024 -0.00046 0.00074 0.00014 0.00058 9 6PY -0.00132 0.00015 0.00004 0.00262 0.01445 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.00017 0.00043 -0.00042 -0.00002 0.00018 12 7PY -0.00042 -0.00058 -0.00031 0.00147 -0.00035 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00007 -0.00008 -0.00010 -0.00072 -0.01011 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00017 0.00006 0.00023 0.00045 0.00484 18 8D-2 0.00011 -0.00023 0.00013 -0.00025 -0.00238 19 9D 0 -0.00042 0.00021 0.00016 -0.00059 -0.01179 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00053 -0.00027 -0.00049 0.00108 0.00254 23 9D-2 -0.00002 0.00065 -0.00015 -0.00051 -0.00267 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00002 -0.00020 0.00020 -0.00003 -0.00005 26 10F-1 0.00014 0.00018 0.00008 -0.00033 -0.00081 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00001 -0.00015 -0.00027 0.00040 0.00377 30 10F-3 0.00006 -0.00041 -0.00028 0.00064 0.00582 31 2 O 1S -0.00033 0.97566 0.00661 -0.00034 -0.09472 32 2S -0.00005 -0.00862 0.00012 -0.00062 0.21280 33 3S 0.00000 0.04609 0.00029 0.00063 0.06162 34 4S -0.00003 0.00294 0.00018 -0.00391 0.09293 35 5PX -0.00001 0.00167 0.00003 0.00050 0.05414 36 5PY -0.00001 -0.00123 0.00002 -0.00034 -0.03875 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6PX 0.00001 -0.00056 0.00005 -0.00166 0.06093 39 6PY 0.00003 0.00043 -0.00023 0.00119 -0.04413 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PX 0.00003 0.00035 0.00002 -0.00132 0.01146 42 7PY 0.00000 -0.00021 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0.00000 0.00000 0.00000 0.00000 0.00000 119 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 120 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 121 5 H 1S 0.00000 0.00176 -0.00001 0.00000 0.00015 122 2S 0.00000 0.00148 -0.00006 0.00000 0.00003 123 3S 0.00000 0.00004 0.00004 0.00000 0.00000 124 4PX 0.00000 -0.00001 0.00004 0.00000 0.00001 125 4PY 0.00000 0.00004 0.00005 0.00000 0.00001 126 4PZ -0.00005 0.00000 0.00000 0.00002 0.00000 127 5PX 0.00000 -0.00025 0.00003 0.00000 0.00000 128 5PY 0.00000 0.00015 0.00015 0.00000 0.00000 129 5PZ -0.00019 0.00000 0.00000 0.00002 0.00000 130 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 131 6D+1 -0.00004 0.00000 0.00000 0.00001 0.00000 132 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 133 6D+2 0.00000 -0.00004 0.00003 0.00000 0.00000 134 6D-2 0.00000 0.00002 0.00001 0.00000 0.00000 116 117 118 119 120 116 10F-1 0.00006 117 10F+2 0.00000 0.00001 118 10F-2 0.00000 0.00000 0.00000 119 10F+3 0.00000 0.00000 0.00000 0.00002 120 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004 121 5 H 1S 0.00004 0.00000 0.00000 -0.00002 -0.00002 122 2S 0.00001 0.00000 0.00000 -0.00001 -0.00002 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 126 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 129 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 131 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 132 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 133 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 134 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 5 H 1S 0.07230 122 2S 0.06884 0.14357 123 3S 0.00640 0.02163 0.00969 124 4PX 0.00000 0.00000 0.00000 0.00059 125 4PY 0.00000 0.00000 0.00000 0.00000 0.00023 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 5PX 0.00000 0.00000 0.00000 0.00062 0.00000 128 5PY 0.00000 0.00000 0.00000 0.00000 0.00023 129 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 131 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 132 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 133 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 134 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4PZ 0.00018 127 5PX 0.00000 0.00216 128 5PY 0.00000 0.00000 0.00118 129 5PZ 0.00036 0.00000 0.00000 0.00217 130 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003 131 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 132 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 133 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 134 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 131 6D+1 0.00005 132 6D-1 0.00000 0.00001 133 6D+2 0.00000 0.00000 0.00005 134 6D-2 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 N 1S 1.96203 2 2S 0.88257 3 3S 0.22803 4 4S 0.15884 5 5PX 0.35590 6 5PY 0.30454 7 5PZ 0.29754 8 6PX 0.51339 9 6PY 0.54020 10 6PZ 0.56120 11 7PX 0.07408 12 7PY 0.09382 13 7PZ 0.23201 14 8D 0 0.00181 15 8D+1 0.00727 16 8D-1 0.00294 17 8D+2 0.01383 18 8D-2 0.01076 19 9D 0 0.00944 20 9D+1 0.07309 21 9D-1 0.03707 22 9D+2 0.08134 23 9D-2 0.06460 24 10F 0 0.00193 25 10F+1 0.00125 26 10F-1 0.00103 27 10F+2 0.00210 28 10F-2 0.00198 29 10F+3 0.00555 30 10F-3 0.00346 31 2 O 1S 1.96082 32 2S 0.99534 33 3S 0.25371 34 4S 0.58793 35 5PX 0.40856 36 5PY 0.46061 37 5PZ 0.39150 38 6PX 0.66668 39 6PY 0.73346 40 6PZ 0.64357 41 7PX 0.31367 42 7PY 0.37988 43 7PZ 0.38078 44 8D 0 0.00093 45 8D+1 0.00094 46 8D-1 0.00051 47 8D+2 0.00119 48 8D-2 0.00279 49 9D 0 0.00404 50 9D+1 0.00872 51 9D-1 0.00489 52 9D+2 0.00749 53 9D-2 0.01393 54 10F 0 0.00033 55 10F+1 0.00045 56 10F-1 0.00026 57 10F+2 0.00008 58 10F-2 0.00073 59 10F+3 0.00088 60 10F-3 0.00145 61 3 O 1S 1.96078 62 2S 0.99244 63 3S 0.25313 64 4S 0.60079 65 5PX 0.34607 66 5PY 0.51114 67 5PZ 0.40311 68 6PX 0.58487 69 6PY 0.80147 70 6PZ 0.65925 71 7PX 0.24986 72 7PY 0.46669 73 7PZ 0.40451 74 8D 0 0.00087 75 8D+1 0.00122 76 8D-1 0.00009 77 8D+2 0.00238 78 8D-2 0.00133 79 9D 0 0.00401 80 9D+1 0.01147 81 9D-1 0.00115 82 9D+2 0.01206 83 9D-2 0.00887 84 10F 0 0.00032 85 10F+1 0.00064 86 10F-1 0.00007 87 10F+2 0.00054 88 10F-2 0.00017 89 10F+3 0.00110 90 10F-3 0.00108 91 4 O 1S 1.96091 92 2S 0.99520 93 3S 0.25074 94 4S 0.59841 95 5PX 0.44029 96 5PY 0.31469 97 5PZ 0.51242 98 6PX 0.71252 99 6PY 0.55507 100 6PZ 0.80783 101 7PX 0.34760 102 7PY 0.20899 103 7PZ 0.50511 104 8D 0 0.00065 105 8D+1 0.00024 106 8D-1 0.00024 107 8D+2 0.00159 108 8D-2 0.00101 109 9D 0 0.00428 110 9D+1 0.00192 111 9D-1 0.00427 112 9D+2 0.00911 113 9D-2 0.00601 114 10F 0 0.00025 115 10F+1 0.00026 116 10F-1 0.00053 117 10F+2 0.00013 118 10F-2 0.00003 119 10F+3 0.00021 120 10F-3 0.00043 121 5 H 1S 0.25046 122 2S 0.35191 123 3S 0.04865 124 4PX 0.00988 125 4PY 0.00414 126 4PZ 0.00380 127 5PX 0.01217 128 5PY 0.01060 129 5PZ 0.02959 130 6D 0 0.00040 131 6D+1 0.00249 132 6D-1 0.00065 133 6D+2 0.00195 134 6D-2 0.00111 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.078205 0.612406 0.569450 0.293320 -0.029765 2 O 0.612406 7.831052 -0.119356 -0.105914 0.007937 3 O 0.569450 -0.119356 7.931604 -0.120054 0.019848 4 O 0.293320 -0.105914 -0.120054 7.872243 0.301375 5 H -0.029765 0.007937 0.019848 0.301375 0.428398 Mulliken charges: 1 1 N 0.476383 2 O -0.226126 3 O -0.281493 4 O -0.240971 5 H 0.272207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.476383 2 O -0.226126 3 O -0.281493 4 O 0.031236 Electronic spatial extent (au): = 194.2521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0456 Y= -2.2303 Z= 0.0000 Tot= 2.4633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3226 YY= -20.2830 ZZ= -20.8554 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5023 YY= 1.5373 ZZ= 0.9650 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5183 YYY= -7.9289 ZZZ= 0.0000 XYY= 4.7796 XXY= -2.8903 XXZ= 0.0000 XZZ= 0.0691 YZZ= 0.2694 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3239 YYYY= -89.0289 ZZZZ= -15.1381 XXXY= -0.5594 XXXZ= 0.0000 YYYX= -6.2643 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1884 XXZZ= -18.1033 YYZZ= -19.5943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0329 N-N= 1.278262656453D+02 E-N=-9.171897415270D+02 KE= 2.795872834217D+02 Symmetry A' KE= 2.661508764168D+02 Symmetry A" KE= 1.343640700489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.735890 29.140814 2 O -19.699880 29.138621 3 O -19.697653 29.138533 4 O -15.082176 22.078848 5 O -1.452741 2.540138 6 O -1.248728 2.832882 7 O -1.226188 2.812999 8 O -0.812703 2.560188 9 O -0.699272 2.619714 10 O -0.694585 1.845766 11 O -0.658099 2.591211 12 O -0.579556 2.418372 13 O -0.472198 2.450367 14 O -0.448758 2.528302 15 O -0.422823 2.422071 16 O -0.418140 2.674817 17 V -0.023261 2.861152 18 V 0.047831 0.948144 19 V 0.136052 3.310225 20 V 0.280302 2.393986 21 V 0.356489 1.757669 22 V 0.399162 1.860977 23 V 0.451277 2.544255 24 V 0.456280 1.550469 25 V 0.474604 1.731804 26 V 0.549728 2.177811 27 V 0.598233 1.889328 28 V 0.608718 2.553474 29 V 0.610222 1.697055 30 V 0.627412 1.963214 31 V 0.640323 1.808966 32 V 0.645111 1.669022 33 V 0.724844 1.569071 34 V 0.726061 1.546815 35 V 0.738642 1.617536 36 V 0.768493 1.595769 37 V 0.928742 1.865139 38 V 0.957359 1.853969 39 V 1.117954 2.224319 40 V 1.185846 2.592388 41 V 1.221838 2.281243 42 V 1.377667 2.751280 43 V 1.388227 2.774069 44 V 1.455415 2.730783 45 V 1.531735 2.378984 46 V 1.539822 2.444792 47 V 1.564437 3.532644 48 V 1.643862 3.663652 49 V 1.679752 3.034160 50 V 1.739626 2.598416 51 V 1.823376 2.985055 52 V 1.877718 2.965802 53 V 1.878344 3.122946 54 V 1.962787 3.028304 55 V 2.116020 3.769761 56 V 2.134300 3.132344 57 V 2.194832 3.540108 58 V 2.261881 4.058058 59 V 2.265036 3.265555 60 V 2.501829 4.192534 61 V 2.588808 4.498802 62 V 2.664575 4.537693 63 V 2.855994 6.816468 64 V 3.166747 5.878489 65 V 3.173162 4.290303 66 V 3.227915 6.327245 67 V 3.259666 6.755964 68 V 3.345500 6.053841 69 V 3.541603 6.822055 70 V 3.550924 6.051717 71 V 3.679190 6.372386 72 V 3.690168 8.220884 73 V 3.696928 6.701574 74 V 3.699487 6.307958 75 V 3.759904 7.176828 76 V 3.845734 7.277021 77 V 3.875076 5.483215 78 V 3.940722 7.915303 79 V 3.978447 6.509928 80 V 4.080472 6.849418 81 V 4.139003 6.501319 82 V 4.161720 6.557719 83 V 4.216384 6.341458 84 V 4.257001 6.937694 85 V 4.441726 7.508443 86 V 4.503738 6.742951 87 V 4.547157 6.803354 88 V 4.548822 6.775076 89 V 4.559490 7.526733 90 V 4.647827 6.984460 91 V 4.707374 7.435057 92 V 4.859853 8.196134 93 V 5.108798 6.438706 94 V 5.116627 6.455117 95 V 5.117162 7.054343 96 V 5.123623 7.569184 97 V 5.150480 8.199955 98 V 5.179880 7.352288 99 V 5.210746 6.663759 100 V 5.371050 7.489292 101 V 5.414822 7.128061 102 V 5.512284 7.191827 103 V 5.553962 7.503553 104 V 5.780914 8.101902 105 V 5.890527 8.676318 106 V 5.900763 7.957588 107 V 6.097541 10.039135 108 V 6.208847 9.335367 109 V 6.246707 9.319389 110 V 6.273417 9.220684 111 V 6.274869 9.381429 112 V 6.315838 9.390018 113 V 6.358127 10.211278 114 V 6.394376 8.816978 115 V 6.463038 9.702345 116 V 6.513853 9.086016 117 V 6.545652 9.171512 118 V 6.593149 10.417223 119 V 6.642160 9.435524 120 V 6.674697 9.109896 121 V 6.807896 10.903694 122 V 6.843299 9.180034 123 V 6.879873 11.769436 124 V 6.923233 8.849369 125 V 6.990005 10.071482 126 V 7.081736 10.188030 127 V 7.145053 10.035706 128 V 7.261903 10.539059 129 V 7.389456 10.429878 130 V 7.622023 10.301189 131 V 8.544628 23.039693 132 V 11.630091 31.578052 133 V 12.637341 33.907591 134 V 14.114848 35.840684 Total kinetic energy from orbitals= 2.795872834217D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 5. Nitric Acid NBO (HNO3) Storage needed: 54488 in NPA, 72281 in NBO ( 33554267 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99980 -14.95200 2 N 1 S Val( 2S) 1.03435 -0.58814 3 N 1 S Ryd( 3S) 0.00192 2.38730 4 N 1 S Ryd( 4S) 0.00011 2.60208 5 N 1 px Val( 2p) 1.01176 -0.31537 6 N 1 px Ryd( 3p) 0.01666 1.14359 7 N 1 px Ryd( 4p) 0.00009 3.79910 8 N 1 py Val( 2p) 0.99820 -0.33766 9 N 1 py Ryd( 3p) 0.00761 1.12760 10 N 1 py Ryd( 4p) 0.00020 2.99914 11 N 1 pz Val( 2p) 1.12625 -0.38334 12 N 1 pz Ryd( 3p) 0.00094 0.75446 13 N 1 pz Ryd( 4p) 0.00020 2.65156 14 N 1 dxy Ryd( 3d) 0.00149 4.48414 15 N 1 dxy Ryd( 4d) 0.00038 4.77898 16 N 1 dxz Ryd( 3d) 0.00312 3.20187 17 N 1 dxz Ryd( 4d) 0.00001 3.94715 18 N 1 dyz Ryd( 3d) 0.00266 2.66622 19 N 1 dyz Ryd( 4d) 0.00027 3.82179 20 N 1 dx2y2 Ryd( 3d) 0.00230 4.62765 21 N 1 dx2y2 Ryd( 4d) 0.00028 4.70028 22 N 1 dz2 Ryd( 4d) 0.00048 4.68354 23 N 1 dz2 Ryd( 3d) 0.00034 4.33138 24 N 1 f(0) Ryd( 4f) 0.00027 4.51557 25 N 1 f(C1) Ryd( 4f) 0.00019 4.58087 26 N 1 f(S1) Ryd( 4f) 0.00009 4.37876 27 N 1 f(C2) Ryd( 4f) 0.00003 4.59458 28 N 1 f(S2) Ryd( 4f) 0.00007 4.49910 29 N 1 f(C3) Ryd( 4f) 0.00012 5.53776 30 N 1 f(S3) Ryd( 4f) 0.00011 5.53459 31 O 2 S Cor( 1S) 1.99978 -19.48470 32 O 2 S Val( 2S) 1.73813 -1.02616 33 O 2 S Ryd( 3S) 0.00159 2.11066 34 O 2 S Ryd( 4S) 0.00005 9.08590 35 O 2 px Val( 2p) 1.48012 -0.35433 36 O 2 px Ryd( 3p) 0.00159 1.11439 37 O 2 px Ryd( 4p) 0.00019 4.86560 38 O 2 py Val( 2p) 1.64369 -0.37561 39 O 2 py Ryd( 3p) 0.00180 0.99759 40 O 2 py Ryd( 4p) 0.00014 4.36523 41 O 2 pz Val( 2p) 1.45087 -0.35249 42 O 2 pz Ryd( 3p) 0.00235 0.84212 43 O 2 pz Ryd( 4p) 0.00000 3.73604 44 O 2 dxy Ryd( 3d) 0.00574 2.16735 45 O 2 dxy Ryd( 4d) 0.00009 6.59118 46 O 2 dxz Ryd( 3d) 0.00501 1.62521 47 O 2 dxz Ryd( 4d) 0.00008 6.22572 48 O 2 dyz Ryd( 3d) 0.00331 1.60061 49 O 2 dyz Ryd( 4d) 0.00007 6.17343 50 O 2 dx2y2 Ryd( 3d) 0.00597 1.98492 51 O 2 dx2y2 Ryd( 4d) 0.00006 6.45298 52 O 2 dz2 Ryd( 3d) 0.00148 1.77925 53 O 2 dz2 Ryd( 4d) 0.00004 6.31815 54 O 2 f(0) Ryd( 4f) 0.00013 5.35772 55 O 2 f(C1) Ryd( 4f) 0.00010 5.41967 56 O 2 f(S1) Ryd( 4f) 0.00006 5.30514 57 O 2 f(C2) Ryd( 4f) 0.00004 5.30765 58 O 2 f(S2) Ryd( 4f) 0.00031 5.50847 59 O 2 f(C3) Ryd( 4f) 0.00042 5.84551 60 O 2 f(S3) Ryd( 4f) 0.00041 5.77120 61 O 3 S Cor( 1S) 1.99979 -19.48996 62 O 3 S Val( 2S) 1.74995 -1.03284 63 O 3 S Ryd( 3S) 0.00098 2.12032 64 O 3 S Ryd( 4S) 0.00009 8.94314 65 O 3 px Val( 2p) 1.29775 -0.32992 66 O 3 px Ryd( 3p) 0.00114 1.16879 67 O 3 px Ryd( 4p) 0.00028 5.18789 68 O 3 py Val( 2p) 1.82718 -0.40666 69 O 3 py Ryd( 3p) 0.00140 0.96918 70 O 3 py Ryd( 4p) 0.00005 3.92501 71 O 3 pz Val( 2p) 1.50310 -0.36220 72 O 3 pz Ryd( 3p) 0.00191 0.84904 73 O 3 pz Ryd( 4p) 0.00000 3.71940 74 O 3 dxy Ryd( 3d) 0.00559 1.93349 75 O 3 dxy Ryd( 4d) 0.00006 6.47797 76 O 3 dxz Ryd( 3d) 0.00710 1.64539 77 O 3 dxz Ryd( 4d) 0.00011 6.27762 78 O 3 dyz Ryd( 3d) 0.00111 1.54921 79 O 3 dyz Ryd( 4d) 0.00004 6.13407 80 O 3 dx2y2 Ryd( 3d) 0.00591 2.18334 81 O 3 dx2y2 Ryd( 4d) 0.00009 6.56804 82 O 3 dz2 Ryd( 3d) 0.00137 1.75675 83 O 3 dz2 Ryd( 4d) 0.00005 6.33153 84 O 3 f(0) Ryd( 4f) 0.00013 5.34927 85 O 3 f(C1) Ryd( 4f) 0.00013 5.52003 86 O 3 f(S1) Ryd( 4f) 0.00002 5.19089 87 O 3 f(C2) Ryd( 4f) 0.00023 5.45670 88 O 3 f(S2) Ryd( 4f) 0.00010 5.32852 89 O 3 f(C3) Ryd( 4f) 0.00036 5.80255 90 O 3 f(S3) Ryd( 4f) 0.00039 5.76710 91 O 4 S Cor( 1S) 1.99979 -19.56249 92 O 4 S Val( 2S) 1.74063 -1.08990 93 O 4 S Ryd( 3S) 0.00064 1.95325 94 O 4 S Ryd( 4S) 0.00004 8.91959 95 O 4 px Val( 2p) 1.67190 -0.43941 96 O 4 px Ryd( 3p) 0.00115 0.85438 97 O 4 px Ryd( 4p) 0.00011 4.36794 98 O 4 py Val( 2p) 1.21788 -0.36420 99 O 4 py Ryd( 3p) 0.00159 0.74000 100 O 4 py Ryd( 4p) 0.00008 4.61360 101 O 4 pz Val( 2p) 1.88276 -0.46635 102 O 4 pz Ryd( 3p) 0.00165 0.70253 103 O 4 pz Ryd( 4p) 0.00001 3.74884 104 O 4 dxy Ryd( 3d) 0.00188 3.03967 105 O 4 dxy Ryd( 4d) 0.00006 6.65789 106 O 4 dxz Ryd( 3d) 0.00230 2.11082 107 O 4 dxz Ryd( 4d) 0.00008 6.15942 108 O 4 dyz Ryd( 3d) 0.00086 2.14794 109 O 4 dyz Ryd( 4d) 0.00002 6.28518 110 O 4 dx2y2 Ryd( 3d) 0.00191 3.20638 111 O 4 dx2y2 Ryd( 4d) 0.00011 6.66638 112 O 4 dz2 Ryd( 3d) 0.00114 2.57524 113 O 4 dz2 Ryd( 4d) 0.00002 6.50178 114 O 4 f(0) Ryd( 4f) 0.00021 5.43563 115 O 4 f(C1) Ryd( 4f) 0.00005 5.45903 116 O 4 f(S1) Ryd( 4f) 0.00005 5.39101 117 O 4 f(C2) Ryd( 4f) 0.00002 5.47550 118 O 4 f(S2) Ryd( 4f) 0.00002 5.40599 119 O 4 f(C3) Ryd( 4f) 0.00004 5.91706 120 O 4 f(S3) Ryd( 4f) 0.00009 5.95756 121 H 5 S Val( 1S) 0.50655 0.07065 122 H 5 S Ryd( 2S) 0.00139 0.80704 123 H 5 S Ryd( 3S) 0.00051 1.72625 124 H 5 px Ryd( 2p) 0.00048 3.12901 125 H 5 px Ryd( 3p) 0.00039 3.76823 126 H 5 py Ryd( 2p) 0.00074 2.23121 127 H 5 py Ryd( 3p) 0.00014 3.70974 128 H 5 pz Ryd( 2p) 0.00217 1.61632 129 H 5 pz Ryd( 3p) 0.00006 3.25080 130 H 5 dxy Ryd( 3d) 0.00002 4.07104 131 H 5 dxz Ryd( 3d) 0.00000 3.78988 132 H 5 dyz Ryd( 3d) 0.00004 3.36883 133 H 5 dx2y2 Ryd( 3d) 0.00007 4.05064 134 H 5 dz2 Ryd( 3d) 0.00002 3.70746 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.78971 1.99980 4.17056 0.03993 6.21029 O 2 -0.34364 1.99978 6.31282 0.03104 8.34364 O 3 -0.40639 1.99979 6.37798 0.02861 8.40639 O 4 -0.52711 1.99979 6.51318 0.01413 8.52711 H 5 0.48742 0.00000 0.50655 0.00603 0.51258 ======================================================================= * Total * 0.00000 7.99916 23.88109 0.11975 32.00000 Natural Population -------------------------------------------------------- Core 7.99916 ( 99.9895% of 8) Valence 23.88109 ( 99.5045% of 24) Natural Minimal Basis 31.88025 ( 99.6258% of 32) Natural Rydberg Basis 0.11975 ( 0.3742% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.03)2p( 3.14)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.57)3p( 0.01)3d( 0.02) O 3 [core]2S( 1.75)2p( 4.63)3d( 0.02) O 4 [core]2S( 1.74)2p( 4.77)3d( 0.01) H 5 1S( 0.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.92628 2.07372 4 6 0 6 5 5 0.94 2(2) 1.90 30.04518 1.95482 4 8 0 4 5 5 0.52 3(3) 1.90 30.25994 1.74006 4 6 0 6 7 5 0.59 4(4) 1.90 29.92628 2.07372 4 6 0 6 5 5 0.94 5(5) 1.90 30.04518 1.95482 4 8 0 4 5 5 0.52 6(6) 1.90 30.25994 1.74006 4 6 0 6 7 5 0.59 7(7) 1.90 29.92628 2.07372 4 6 0 6 5 5 0.94 8(8) 1.90 30.04518 1.95482 4 8 0 4 5 5 0.52 9(9) 1.90 30.25994 1.74006 4 6 0 6 7 5 0.59 10(1) 1.80 30.99277 1.00723 4 5 0 7 1 2 0.59 11(2) 1.80 31.04474 0.95526 4 5 0 7 1 2 0.52 12(3) 1.80 30.99277 1.00723 4 5 0 7 1 2 0.59 13(4) 1.80 31.04474 0.95526 4 5 0 7 1 2 0.52 14(1) 1.70 31.04474 0.95526 4 5 0 7 1 2 0.52 15(2) 1.70 30.99277 1.00723 4 5 0 7 1 2 0.59 16(3) 1.70 31.04474 0.95526 4 5 0 7 1 2 0.52 17(1) 1.60 31.04474 0.95526 4 5 0 7 1 2 0.52 18(2) 1.60 30.99277 1.00723 4 5 0 7 1 2 0.59 19(3) 1.60 31.04474 0.95526 4 5 0 7 1 2 0.52 20(1) 1.50 31.04474 0.95526 4 5 0 7 0 2 0.52 21(2) 1.50 31.04474 0.95526 4 5 0 7 0 2 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99916 ( 99.989% of 8) Valence Lewis 23.04558 ( 96.023% of 24) ================== ============================ Total Lewis 31.04474 ( 97.015% of 32) ----------------------------------------------------- Valence non-Lewis 0.89476 ( 2.796% of 32) Rydberg non-Lewis 0.06050 ( 0.189% of 32) ================== ============================ Total non-Lewis 0.95526 ( 2.985% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99682) BD ( 1) N 1 - O 2 ( 49.25%) 0.7018* N 1 s( 37.54%)p 1.66( 62.40%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.6126 -0.0091 -0.0031 -0.6253 0.0236 0.0014 0.4815 -0.0248 -0.0006 0.0000 0.0000 0.0000 -0.0096 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0055 0.0019 0.0009 -0.0113 0.0000 0.0063 -0.0039 0.0000 0.0000 0.0026 0.0066 ( 50.75%) 0.7124* O 2 s( 25.63%)p 2.88( 73.77%)d 0.02( 0.56%) f 0.00( 0.04%) 0.0000 0.5056 -0.0252 -0.0032 0.6900 -0.0255 -0.0047 -0.5104 0.0174 0.0032 0.0000 0.0000 0.0000 -0.0628 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0193 0.0028 -0.0344 -0.0058 0.0000 -0.0091 0.0067 0.0000 0.0000 -0.0054 -0.0163 2. (1.99715) BD ( 2) N 1 - O 2 ( 38.18%) 0.6179* N 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0282 0.0134 0.0000 0.0000 -0.0317 0.0006 0.0223 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0044 0.0038 0.0000 0.0000 ( 61.82%) 0.7862* O 2 s( 0.00%)p 1.00( 99.48%)d 0.00( 0.50%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0063 -0.0006 0.0000 0.0000 0.0556 0.0004 -0.0432 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0038 -0.0129 0.0000 0.0000 3. (1.99733) BD ( 1) N 1 - O 3 ( 49.41%) 0.7029* N 1 s( 36.82%)p 1.71( 63.13%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.6067 -0.0066 -0.0019 0.7628 -0.0340 -0.0044 0.2191 -0.0186 -0.0010 0.0000 0.0000 0.0000 0.0035 0.0075 0.0000 0.0000 0.0000 0.0000 0.0118 0.0099 0.0002 -0.0104 0.0000 -0.0065 -0.0013 0.0000 0.0000 0.0051 0.0038 ( 50.59%) 0.7113* O 3 s( 24.38%)p 3.08( 75.03%)d 0.02( 0.55%) f 0.00( 0.04%) 0.0000 0.4933 -0.0210 -0.0045 -0.8400 0.0297 0.0059 -0.2093 0.0078 0.0020 0.0000 0.0000 0.0000 0.0326 0.0038 0.0000 0.0000 0.0000 0.0000 0.0562 0.0080 -0.0341 -0.0059 0.0000 0.0106 0.0027 0.0000 0.0000 -0.0120 -0.0109 4. (1.99416) BD ( 1) N 1 - O 4 ( 46.02%) 0.6784* N 1 s( 25.64%)p 2.90( 74.27%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5057 0.0237 0.0044 -0.1573 0.0172 0.0051 -0.8469 0.0121 0.0126 0.0000 0.0000 0.0000 0.0074 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0052 -0.0110 -0.0024 0.0000 -0.0007 0.0072 0.0000 0.0000 -0.0003 0.0031 ( 53.98%) 0.7347* O 4 s( 18.76%)p 4.32( 81.08%)d 0.01( 0.16%) f 0.00( 0.01%) 0.0000 0.4331 -0.0026 -0.0028 0.2038 0.0089 -0.0046 0.8769 -0.0150 -0.0020 0.0000 0.0000 0.0000 0.0265 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0070 -0.0210 -0.0028 0.0000 -0.0024 -0.0059 0.0000 0.0000 0.0018 -0.0058 5. (1.98830) BD ( 1) O 4 - H 5 ( 74.75%) 0.8646* O 4 s( 23.30%)p 3.29( 76.58%)d 0.01( 0.12%) f 0.00( 0.00%) -0.0001 0.4826 -0.0048 -0.0017 0.7693 -0.0169 -0.0045 -0.4162 0.0241 -0.0022 0.0000 0.0000 0.0000 -0.0087 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0265 0.0055 -0.0180 -0.0020 0.0000 -0.0047 0.0016 0.0000 0.0000 -0.0039 -0.0015 ( 25.25%) 0.5025* H 5 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.01%) 0.9993 -0.0058 -0.0008 -0.0190 -0.0254 0.0140 0.0137 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0074 0.0009 6. (1.99980) 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 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 0.0000 7. (1.99978) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99979) CR ( 1) O 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98050) LP ( 1) O 2 s( 74.24%)p 0.35( 25.72%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0004 0.8616 0.0064 0.0012 -0.4295 0.0007 -0.0042 0.2697 -0.0008 0.0035 0.0000 0.0000 0.0000 0.0138 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0001 0.0103 0.0009 0.0000 0.0014 -0.0009 0.0000 0.0000 0.0005 0.0032 11. (1.85767) LP ( 2) O 2 s( 0.11%)p99.99( 99.55%)d 2.77( 0.32%) f 0.19( 0.02%) 0.0000 0.0334 0.0054 0.0003 0.5775 0.0041 -0.0009 0.8136 0.0050 0.0019 0.0000 0.0000 0.0000 0.0160 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0538 -0.0018 -0.0001 0.0000 0.0000 -0.0015 -0.0014 0.0000 0.0000 0.0138 -0.0048 12. (1.98005) LP ( 1) O 3 s( 75.49%)p 0.32( 24.48%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0004 0.8688 0.0052 0.0017 0.4877 -0.0017 0.0053 0.0831 -0.0042 0.0011 0.0000 0.0000 0.0000 -0.0063 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0008 0.0082 0.0013 0.0000 -0.0014 -0.0002 0.0000 0.0000 0.0023 0.0016 13. (1.86894) LP ( 2) O 3 s( 0.11%)p99.99( 99.58%)d 2.80( 0.30%) f 0.18( 0.02%) 0.0000 0.0324 -0.0020 -0.0012 -0.2231 -0.0022 0.0008 0.9726 0.0080 0.0018 0.0000 0.0000 0.0000 -0.0455 0.0011 0.0000 0.0000 0.0000 0.0000 0.0297 -0.0013 0.0029 -0.0005 0.0000 0.0007 -0.0022 0.0000 0.0000 -0.0093 0.0100 14. (1.51152) LP ( 3) O 3 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0087 -0.0005 0.0000 0.0000 -0.0681 0.0032 -0.0238 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0118 0.0073 0.0000 0.0000 15. (1.98633) LP ( 1) O 4 s( 57.92%)p 0.73( 42.04%)d 0.00( 0.05%) f 0.00( 0.00%) -0.0001 0.7610 0.0012 0.0020 -0.6041 0.0005 -0.0032 -0.2352 -0.0048 -0.0020 0.0000 0.0000 0.0000 -0.0162 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0001 0.0064 0.0005 0.0000 0.0020 0.0008 0.0000 0.0000 0.0000 -0.0003 16. (1.88682) LP ( 2) O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0206 0.0023 0.0000 0.0000 0.0340 -0.0054 0.0202 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.0027 -0.0020 0.0000 0.0000 17. (0.01632) RY*( 1) N 1 s( 0.26%)p99.99( 98.62%)d 4.08( 1.07%) f 0.18( 0.05%) 0.0000 -0.0025 0.0506 0.0077 0.0450 0.9911 -0.0345 0.0139 0.0141 0.0175 0.0000 0.0000 0.0000 -0.0291 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.0673 -0.0458 -0.0111 0.0058 0.0000 -0.0140 0.0002 0.0000 0.0000 0.0162 -0.0039 18. (0.00971) RY*( 2) N 1 s( 8.58%)p 8.80( 75.50%)d 1.83( 15.74%) f 0.02( 0.18%) 0.0000 0.0166 0.2912 0.0273 0.0016 -0.0467 0.0461 0.0437 0.8647 0.0344 0.0000 0.0000 0.0000 0.0975 0.0972 0.0000 0.0000 0.0000 0.0000 -0.3092 -0.1065 -0.1646 0.0662 0.0000 -0.0186 -0.0085 0.0000 0.0000 -0.0162 0.0329 19. (0.00491) RY*( 3) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 96.85%) f 9.05( 2.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0379 0.0159 -0.0380 0.0000 0.0000 0.8646 -0.0349 -0.4580 0.0996 0.0000 0.0000 0.0000 0.0000 -0.0667 0.0000 0.0000 -0.0723 -0.1367 0.0000 0.0000 20. (0.00291) RY*( 4) N 1 s( 0.00%)p 1.00( 1.24%)d77.07( 95.38%) f 2.73( 3.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0244 0.1085 0.0000 0.0000 0.4745 -0.0198 0.8093 -0.2707 0.0000 0.0000 0.0000 0.0000 0.1639 0.0000 0.0000 0.0686 -0.0473 0.0000 0.0000 21. (0.00203) RY*( 5) N 1 s( 16.75%)p 0.43( 7.22%)d 4.48( 74.98%) f 0.06( 1.05%) 0.0000 0.0063 0.4006 -0.0836 -0.0032 0.0262 -0.0100 -0.0114 0.2157 -0.1575 0.0000 0.0000 0.0000 -0.3478 -0.0761 0.0000 0.0000 0.0000 0.0000 0.7636 0.1947 -0.0259 0.0360 0.0000 -0.0095 0.0432 0.0000 0.0000 -0.0522 -0.0761 22. (0.00148) RY*( 6) N 1 s( 0.01%)p95.02( 1.27%)d99.99( 93.17%) f99.99( 5.54%) 0.0000 0.0007 0.0113 0.0025 -0.0082 0.0593 -0.0865 -0.0002 0.0406 0.0016 0.0000 0.0000 0.0000 0.8772 0.1037 0.0000 0.0000 0.0000 0.0000 0.3777 0.0860 -0.0298 -0.0240 0.0000 0.2224 -0.0449 0.0000 0.0000 0.0627 0.0008 23. (0.00082) RY*( 7) N 1 s( 44.55%)p 0.44( 19.71%)d 0.73( 32.73%) f 0.07( 3.01%) 0.0000 -0.0099 0.6212 -0.2441 0.0034 -0.0583 -0.0354 0.0169 -0.3839 0.2116 0.0000 0.0000 0.0000 0.0707 -0.0954 0.0000 0.0000 0.0000 0.0000 -0.1689 -0.1151 -0.4795 0.2037 0.0000 0.0542 -0.0040 0.0000 0.0000 0.1475 -0.0737 24. (0.00012) RY*( 8) N 1 s( 26.56%)p 0.05( 1.37%)d 0.96( 25.36%) f 1.76( 46.71%) 0.0000 -0.0050 0.2866 0.4283 0.0016 -0.0346 0.0637 0.0023 -0.0124 -0.0911 0.0000 0.0000 0.0000 0.0026 -0.2371 0.0000 0.0000 0.0000 0.0000 -0.1204 0.1211 0.3089 -0.2698 0.0000 0.1102 0.0219 0.0000 0.0000 0.6490 -0.1822 25. (0.00000) RY*( 9) N 1 s( 0.14%)p99.99( 98.75%)d 6.56( 0.93%) f 1.20( 0.17%) 26. (0.00000) RY*(10) N 1 s( 9.09%)p 0.27( 2.48%)d 9.71( 88.26%) f 0.02( 0.18%) 27. (0.00000) RY*(11) N 1 s( 59.19%)p 0.00( 0.17%)d 0.68( 40.36%) f 0.00( 0.27%) 28. (0.00001) RY*(12) N 1 s( 27.56%)p 0.07( 1.85%)d 0.69( 19.12%) f 1.87( 51.48%) 29. (0.00000) RY*(13) N 1 s( 0.64%)p99.99( 92.30%)d10.72( 6.84%) f 0.34( 0.22%) 30. (0.00000) RY*(14) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) f 0.00( 0.00%) 31. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) f 0.00( 0.00%) 32. (0.00000) RY*(16) N 1 s( 0.29%)p 1.79( 0.52%)d99.99( 98.54%) f 2.23( 0.65%) 33. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) f 0.00( 0.00%) 34. (0.00000) RY*(18) N 1 s( 3.72%)p 0.01( 0.02%)d25.87( 96.22%) f 0.01( 0.04%) 35. (0.00000) RY*(19) N 1 s( 0.00%)p 1.00( 0.06%)d56.31( 3.11%) f99.99( 96.83%) 36. (0.00000) RY*(20) N 1 s( 0.64%)p 0.29( 0.19%)d 8.27( 5.31%) f99.99( 93.87%) 37. (0.00000) RY*(21) N 1 s( 0.05%)p 0.43( 0.02%)d 7.91( 0.37%) f99.99( 99.56%) 38. (0.00000) RY*(22) N 1 s( 0.00%)p 1.00( 0.01%)d87.42( 0.96%) f99.99( 99.03%) 39. (0.00000) RY*(23) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 2.09%) f46.76( 97.91%) 40. (0.00000) RY*(24) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 41. (0.00000) RY*(25) N 1 s( 1.97%)p 0.10( 0.20%)d 0.41( 0.81%) f49.22( 97.01%) 42. (0.00290) RY*( 1) O 2 s( 0.00%)p 1.00( 89.41%)d 0.11( 9.71%) f 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.9455 0.0041 0.0000 0.0000 0.1264 -0.1604 -0.1829 0.1480 0.0000 0.0000 0.0000 0.0000 -0.0524 0.0000 0.0000 0.0039 -0.0777 0.0000 0.0000 43. (0.00231) RY*( 2) O 2 s( 5.81%)p15.88( 92.31%)d 0.32( 1.86%) f 0.00( 0.02%) 0.0000 0.0020 0.2403 0.0194 0.0031 0.6128 -0.0535 -0.0068 0.7378 0.0181 0.0000 0.0000 0.0000 -0.0618 -0.0196 0.0000 0.0000 0.0000 0.0000 -0.0583 -0.1035 0.0179 -0.0025 0.0000 -0.0050 0.0030 0.0000 0.0000 0.0034 0.0108 44. (0.00176) RY*( 3) O 2 s( 49.23%)p 0.48( 23.64%)d 0.49( 23.98%) f 0.06( 3.15%) 0.0000 -0.0036 0.6936 -0.1062 -0.0038 0.1088 -0.2310 0.0090 -0.3655 0.1939 0.0000 0.0000 0.0000 -0.4818 0.0774 0.0000 0.0000 0.0000 0.0000 0.0082 0.0316 -0.0132 -0.0204 0.0000 -0.0109 0.0190 0.0000 0.0000 -0.0958 -0.1476 45. (0.00022) RY*( 4) O 2 s( 0.00%)p 1.00( 0.76%)d99.99( 92.09%) f 9.34( 7.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0007 0.0857 0.0000 0.0000 0.7296 -0.2112 0.5632 -0.1639 0.0000 0.0000 0.0000 0.0000 -0.0341 0.0000 0.0000 0.2644 0.0189 0.0000 0.0000 46. (0.00020) RY*( 5) O 2 s( 5.16%)p 1.73( 8.91%)d15.22( 78.48%) f 1.45( 7.46%) 0.0000 -0.0069 0.1354 0.1822 -0.0426 -0.1994 -0.1162 -0.0303 0.1328 -0.1242 0.0000 0.0000 0.0000 -0.0234 -0.0198 0.0000 0.0000 0.0000 0.0000 0.8336 -0.2809 0.0903 -0.0442 0.0000 -0.0519 -0.0688 0.0000 0.0000 0.2496 -0.0697 47. (0.00010) RY*( 6) O 2 s( 0.52%)p93.40( 49.00%)d81.70( 42.86%) f14.52( 7.62%) 0.0000 0.0231 0.0686 0.0016 0.0457 0.4788 -0.2668 -0.0512 -0.4193 0.0954 0.0000 0.0000 0.0000 0.5838 0.0595 0.0000 0.0000 0.0000 0.0000 0.0450 -0.1645 0.2193 0.0842 0.0000 0.0547 -0.0824 0.0000 0.0000 0.1898 0.1743 48. (0.00005) RY*( 7) O 2 s( 2.31%)p21.67( 50.06%)d16.58( 38.31%) f 4.03( 9.32%) 49. (0.00002) RY*( 8) O 2 s( 18.60%)p 2.32( 43.09%)d 1.55( 28.77%) f 0.51( 9.54%) 50. (0.00000) RY*( 9) O 2 s( 89.53%)p 0.06( 5.56%)d 0.05( 4.44%) f 0.01( 0.47%) 51. (0.00000) RY*(10) O 2 s( 0.13%)p19.46( 2.60%)d99.99( 97.22%) f 0.28( 0.04%) 52. (0.00000) RY*(11) O 2 s( 26.25%)p 1.38( 36.28%)d 1.40( 36.81%) f 0.03( 0.66%) 53. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 2.68%)d36.25( 97.04%) f 0.11( 0.28%) 54. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 5.52%)d17.13( 94.48%) f 0.00( 0.00%) 55. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 2.12%)d46.13( 97.68%) f 0.09( 0.20%) 56. (0.00000) RY*(15) O 2 s( 0.67%)p99.99( 79.24%)d26.12( 17.51%) f 3.85( 2.58%) 57. (0.00000) RY*(16) O 2 s( 0.03%)p99.99( 5.28%)d99.99( 94.60%) f 2.58( 0.08%) 58. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.73%) f 0.00( 0.06%) 59. (0.00000) RY*(18) O 2 s( 0.38%)p 3.80( 1.46%)d99.99( 98.14%) f 0.05( 0.02%) 60. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00( 0.25%)d 0.53( 0.14%) f99.99( 99.61%) 61. (0.00000) RY*(20) O 2 s( 0.03%)p25.77( 0.69%)d99.99( 7.04%) f99.99( 92.24%) 62. (0.00000) RY*(21) O 2 s( 0.05%)p 7.26( 0.36%)d37.91( 1.90%) f99.99( 97.69%) 63. (0.00000) RY*(22) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00( 7.54%) f12.26( 92.46%) 64. (0.00000) RY*(23) O 2 s( 0.00%)p 1.00( 0.56%)d 0.16( 0.09%) f99.99( 99.35%) 65. (0.00000) RY*(24) O 2 s( 0.51%)p 4.30( 2.19%)d20.01( 10.20%) f99.99( 87.10%) 66. (0.00000) RY*(25) O 2 s( 0.79%)p 0.35( 0.28%)d21.35( 16.96%) f99.99( 81.97%) 67. (0.00200) RY*( 1) O 3 s( 0.00%)p 1.00( 89.63%)d 0.11( 9.50%) f 0.01( 0.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.9464 -0.0045 0.0000 0.0000 -0.1263 0.1960 -0.1785 0.0937 0.0000 0.0000 0.0000 0.0000 -0.0480 0.0000 0.0000 0.0427 0.0673 0.0000 0.0000 68. (0.00154) RY*( 2) O 3 s( 18.70%)p 3.39( 63.39%)d 0.84( 15.68%) f 0.12( 2.23%) 0.0000 -0.0077 0.4194 -0.1049 0.0107 0.1122 0.2015 0.0097 -0.7517 0.1243 0.0000 0.0000 0.0000 0.1924 -0.1344 0.0000 0.0000 0.0000 0.0000 0.3114 0.0169 0.0532 -0.0411 0.0000 0.0084 0.0120 0.0000 0.0000 -0.0702 -0.1309 69. (0.00122) RY*( 3) O 3 s( 28.12%)p 1.87( 52.57%)d 0.62( 17.43%) f 0.07( 1.87%) 0.0000 -0.0008 0.5193 -0.1074 0.0059 -0.4357 0.2544 0.0077 0.5177 0.0547 0.0000 0.0000 0.0000 0.3604 0.0125 0.0000 0.0000 0.0000 0.0000 0.2012 -0.0584 0.0126 -0.0156 0.0000 0.0210 0.0132 0.0000 0.0000 -0.0790 -0.1089 70. (0.00038) RY*( 4) O 3 s( 1.52%)p 2.81( 4.27%)d58.62( 89.22%) f 3.28( 4.99%) 0.0000 0.0045 0.0657 0.1043 -0.0244 0.0696 -0.1694 0.0486 -0.0765 0.0192 0.0000 0.0000 0.0000 0.6368 -0.1959 0.0000 0.0000 0.0000 0.0000 -0.6381 0.1508 -0.1264 0.0494 0.0000 -0.0156 0.0793 0.0000 0.0000 0.1656 -0.1261 71. (0.00029) RY*( 5) O 3 s( 0.00%)p 1.00( 0.96%)d97.12( 93.14%) f 6.15( 5.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0744 -0.0626 0.0000 0.0000 -0.4193 0.2066 0.8158 -0.2178 0.0000 0.0000 0.0000 0.0000 -0.0460 0.0000 0.0000 0.1969 -0.1345 0.0000 0.0000 72. (0.00009) RY*( 6) O 3 s( 1.90%)p29.21( 55.51%)d19.14( 36.37%) f 3.27( 6.22%) 73. (0.00004) RY*( 7) O 3 s( 48.55%)p 0.64( 31.08%)d 0.32( 15.60%) f 0.10( 4.77%) 74. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.36%) f 0.00( 0.02%) 75. (0.00001) RY*( 9) O 3 s( 76.80%)p 0.17( 12.82%)d 0.13( 10.24%) f 0.00( 0.13%) 76. (0.00000) RY*(10) O 3 s( 0.09%)p36.59( 3.40%)d99.99( 96.48%) f 0.28( 0.03%) 77. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 4.35%)d22.00( 95.65%) f 0.00( 0.00%) 78. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 4.58%)d20.81( 95.42%) f 0.00( 0.00%) 79. (0.00000) RY*(13) O 3 s( 8.76%)p 9.91( 86.76%)d 0.51( 4.44%) f 0.00( 0.04%) 80. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 81. (0.00001) RY*(15) O 3 s( 11.15%)p 7.11( 79.23%)d 0.86( 9.58%) f 0.00( 0.04%) 82. (0.00001) RY*(16) O 3 s( 0.11%)p18.24( 1.96%)d99.99( 97.92%) f 0.17( 0.02%) 83. (0.00001) RY*(17) O 3 s( 2.29%)p 2.73( 6.25%)d39.89( 91.44%) f 0.01( 0.02%) 84. (0.00000) RY*(18) O 3 s( 0.22%)p 1.48( 0.32%)d99.99( 99.44%) f 0.11( 0.02%) 85. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.25%)d 0.76( 0.19%) f99.99( 99.56%) 86. (0.00000) RY*(20) O 3 s( 0.11%)p 4.46( 0.49%)d10.41( 1.15%) f99.99( 98.25%) 87. (0.00000) RY*(21) O 3 s( 0.01%)p 1.00( 0.04%)d18.89( 0.82%) f99.99( 99.13%) 88. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.32%)d12.10( 3.84%) f99.99( 95.84%) 89. (0.00000) RY*(23) O 3 s( 0.00%)p 1.00( 0.30%)d 6.47( 1.92%) f99.99( 97.78%) 90. (0.00000) RY*(24) O 3 s( 1.54%)p 0.85( 1.31%)d 3.27( 5.04%) f59.81( 92.11%) 91. (0.00000) RY*(25) O 3 s( 0.16%)p 9.43( 1.50%)d51.85( 8.26%) f99.99( 90.07%) 92. (0.00145) RY*( 1) O 4 s( 38.80%)p 1.19( 46.03%)d 0.35( 13.60%) f 0.04( 1.57%) 0.0000 -0.0005 0.6229 0.0021 -0.0153 -0.2951 -0.0848 0.0067 0.5913 -0.1272 0.0000 0.0000 0.0000 0.3475 -0.0630 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0637 -0.0269 0.0777 0.0000 -0.0225 -0.0379 0.0000 0.0000 -0.0780 -0.0876 93. (0.00096) RY*( 2) O 4 s( 0.00%)p 1.00( 88.71%)d 0.12( 10.99%) f 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.9416 -0.0173 0.0000 0.0000 0.0260 -0.0440 -0.3133 -0.0955 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0369 0.0165 0.0000 0.0000 94. (0.00073) RY*( 3) O 4 s( 6.68%)p10.32( 69.01%)d 3.43( 22.90%) f 0.21( 1.42%) 0.0000 -0.0005 0.2490 -0.0696 0.0169 0.7845 -0.0273 -0.0052 0.2249 -0.1517 0.0000 0.0000 0.0000 -0.3011 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.3493 0.1231 0.0335 0.0046 0.0000 0.0135 -0.0278 0.0000 0.0000 -0.0158 -0.1138 95. (0.00028) RY*( 4) O 4 s( 6.79%)p 5.75( 39.06%)d 7.65( 51.95%) f 0.32( 2.20%) 0.0000 0.0065 0.2335 0.1154 0.0062 0.4044 -0.1045 -0.0346 -0.4626 0.0314 0.0000 0.0000 0.0000 0.6942 -0.1223 0.0000 0.0000 0.0000 0.0000 0.0875 -0.1192 0.0177 0.0192 0.0000 -0.0754 0.0347 0.0000 0.0000 -0.1008 0.0700 96. (0.00015) RY*( 5) O 4 s( 0.00%)p 1.00( 0.55%)d99.99( 88.78%) f19.54( 10.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 -0.0679 0.0129 0.0000 0.0000 0.8483 -0.3744 -0.1205 0.1158 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0000 0.0000 0.1826 0.2699 0.0000 0.0000 97. (0.00011) RY*( 6) O 4 s( 10.15%)p 4.01( 40.68%)d 4.09( 41.46%) f 0.76( 7.71%) 0.0000 -0.0067 0.2513 -0.1956 0.0155 -0.3194 0.0398 -0.0205 -0.5156 -0.1914 0.0000 0.0000 0.0000 -0.0594 0.0810 0.0000 0.0000 0.0000 0.0000 -0.5658 0.2027 -0.2044 0.0401 0.0000 0.0541 0.0615 0.0000 0.0000 -0.1053 -0.2436 98. (0.00001) RY*( 7) O 4 s( 1.64%)p59.56( 97.49%)d 0.49( 0.80%) f 0.05( 0.08%) 99. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) f 0.00( 0.00%) 100. (0.00000) RY*( 9) O 4 s( 34.90%)p 0.31( 10.66%)d 1.56( 54.42%) f 0.00( 0.02%) 101. (0.00000) RY*(10) O 4 s( 0.33%)p 1.60( 0.53%)d99.99( 99.04%) f 0.26( 0.09%) 102. (0.00000) RY*(11) O 4 s( 89.97%)p 0.01( 0.51%)d 0.11( 9.51%) f 0.00( 0.01%) 103. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) f 0.00( 0.00%) 104. (0.00000) RY*(13) O 4 s( 0.00%)p 1.00( 9.51%)d 9.49( 90.30%) f 0.02( 0.19%) 105. (0.00000) RY*(14) O 4 s( 0.00%)p 1.00( 0.98%)d99.99( 98.88%) f 0.14( 0.14%) 106. (0.00001) RY*(15) O 4 s( 3.52%)p26.14( 92.02%)d 1.09( 3.85%) f 0.17( 0.61%) 107. (0.00000) RY*(16) O 4 s( 2.15%)p 0.16( 0.34%)d45.31( 97.50%) f 0.00( 0.01%) 108. (0.00000) RY*(17) O 4 s( 0.47%)p 4.87( 2.31%)d99.99( 96.91%) f 0.64( 0.30%) 109. (0.00000) RY*(18) O 4 s( 0.43%)p 0.31( 0.13%)d99.99( 99.43%) f 0.03( 0.01%) 110. (0.00000) RY*(19) O 4 s( 0.00%)p 1.00( 0.12%)d 0.59( 0.07%) f99.99( 99.80%) 111. (0.00000) RY*(20) O 4 s( 0.04%)p 2.85( 0.12%)d17.48( 0.75%) f99.99( 99.09%) 112. (0.00000) RY*(21) O 4 s( 0.01%)p 1.00( 0.62%)d 0.13( 0.08%) f99.99( 99.29%) 113. (0.00000) RY*(22) O 4 s( 0.00%)p 1.00( 0.19%)d19.69( 3.66%) f99.99( 96.15%) 114. (0.00000) RY*(23) O 4 s( 0.00%)p 1.00( 0.01%)d99.99( 7.26%) f99.99( 92.72%) 115. (0.00000) RY*(24) O 4 s( 1.22%)p 0.27( 0.33%)d 1.02( 1.24%) f79.84( 97.21%) 116. (0.00000) RY*(25) O 4 s( 2.92%)p 0.16( 0.46%)d 2.14( 6.25%) f30.95( 90.38%) 117. (0.00224) RY*( 1) H 5 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 -0.1305 0.0000 0.0090 0.1054 0.0000 0.0000 118. (0.00157) RY*( 2) H 5 s( 80.51%)p 0.22( 17.61%)d 0.02( 1.88%) 0.0052 0.8940 -0.0766 -0.1199 -0.1350 -0.3777 0.0303 0.0000 0.0000 -0.0387 0.0000 0.0000 0.1286 0.0272 119. (0.00094) RY*( 3) H 5 s( 32.74%)p 1.98( 64.70%)d 0.08( 2.56%) 0.0014 0.3868 0.4217 0.4751 -0.0444 0.6452 -0.0558 0.0000 0.0000 -0.0351 0.0000 0.0000 -0.1241 -0.0947 120. (0.00044) RY*( 4) H 5 s( 77.21%)p 0.24( 18.44%)d 0.06( 4.35%) -0.0030 -0.1147 0.8712 -0.2167 -0.0466 -0.3385 0.1440 0.0000 0.0000 -0.1919 0.0000 0.0000 -0.0358 0.0734 121. (0.00005) RY*( 5) H 5 s( 0.46%)p99.99( 96.62%)d 6.40( 2.93%) 122. (0.00003) RY*( 6) H 5 s( 0.00%)p 1.00( 70.64%)d 0.42( 29.36%) 123. (0.00001) RY*( 7) H 5 s( 3.03%)p31.88( 96.71%)d 0.09( 0.26%) 124. (0.00001) RY*( 8) H 5 s( 1.10%)p89.47( 98.53%)d 0.33( 0.37%) 125. (0.00000) RY*( 9) H 5 s( 3.51%)p 0.25( 0.86%)d27.24( 95.63%) 126. (0.00000) RY*(10) H 5 s( 0.00%)p 1.00( 4.13%)d23.23( 95.87%) 127. (0.00001) RY*(11) H 5 s( 0.00%)p 1.00( 26.35%)d 2.80( 73.65%) 128. (0.00000) RY*(12) H 5 s( 1.44%)p 1.87( 2.69%)d66.52( 95.87%) 129. (0.00000) RY*(13) H 5 s( 0.14%)p26.60( 3.70%)d99.99( 96.16%) 130. (0.05213) BD*( 1) N 1 - O 2 ( 50.75%) 0.7124* N 1 s( 37.54%)p 1.66( 62.40%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.6126 -0.0091 -0.0031 -0.6253 0.0236 0.0014 0.4815 -0.0248 -0.0006 0.0000 0.0000 0.0000 -0.0096 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0055 0.0019 0.0009 -0.0113 0.0000 0.0063 -0.0039 0.0000 0.0000 0.0026 0.0066 ( 49.25%) -0.7018* O 2 s( 25.63%)p 2.88( 73.77%)d 0.02( 0.56%) f 0.00( 0.04%) 0.0000 0.5056 -0.0252 -0.0032 0.6900 -0.0255 -0.0047 -0.5104 0.0174 0.0032 0.0000 0.0000 0.0000 -0.0628 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0193 0.0028 -0.0344 -0.0058 0.0000 -0.0091 0.0067 0.0000 0.0000 -0.0054 -0.0163 131. (0.58789) BD*( 2) N 1 - O 2 ( 61.82%) 0.7862* N 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0282 0.0134 0.0000 0.0000 -0.0317 0.0006 0.0223 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0044 0.0038 0.0000 0.0000 ( 38.18%) -0.6179* O 2 s( 0.00%)p 1.00( 99.48%)d 0.00( 0.50%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0063 -0.0006 0.0000 0.0000 0.0556 0.0004 -0.0432 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0038 -0.0129 0.0000 0.0000 132. (0.06070) BD*( 1) N 1 - O 3 ( 50.59%) 0.7113* N 1 s( 36.82%)p 1.71( 63.13%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.6067 -0.0066 -0.0019 0.7628 -0.0340 -0.0044 0.2191 -0.0186 -0.0010 0.0000 0.0000 0.0000 0.0035 0.0075 0.0000 0.0000 0.0000 0.0000 0.0118 0.0099 0.0002 -0.0104 0.0000 -0.0065 -0.0013 0.0000 0.0000 0.0051 0.0038 ( 49.41%) -0.7029* O 3 s( 24.38%)p 3.08( 75.03%)d 0.02( 0.55%) f 0.00( 0.04%) 0.0000 0.4933 -0.0210 -0.0045 -0.8400 0.0297 0.0059 -0.2093 0.0078 0.0020 0.0000 0.0000 0.0000 0.0326 0.0038 0.0000 0.0000 0.0000 0.0000 0.0562 0.0080 -0.0341 -0.0059 0.0000 0.0106 0.0027 0.0000 0.0000 -0.0120 -0.0109 133. (0.18715) BD*( 1) N 1 - O 4 ( 53.98%) 0.7347* N 1 s( 25.64%)p 2.90( 74.27%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5057 0.0237 0.0044 -0.1573 0.0172 0.0051 -0.8469 0.0121 0.0126 0.0000 0.0000 0.0000 0.0074 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0052 -0.0110 -0.0024 0.0000 -0.0007 0.0072 0.0000 0.0000 -0.0003 0.0031 ( 46.02%) -0.6784* O 4 s( 18.76%)p 4.32( 81.08%)d 0.01( 0.16%) f 0.00( 0.01%) 0.0000 0.4331 -0.0026 -0.0028 0.2038 0.0089 -0.0046 0.8769 -0.0150 -0.0020 0.0000 0.0000 0.0000 0.0265 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0070 -0.0210 -0.0028 0.0000 -0.0024 -0.0059 0.0000 0.0000 0.0018 -0.0058 134. (0.00690) BD*( 1) O 4 - H 5 ( 25.25%) 0.5025* O 4 s( 23.30%)p 3.29( 76.58%)d 0.01( 0.12%) f 0.00( 0.00%) 0.0001 -0.4826 0.0048 0.0017 -0.7693 0.0169 0.0045 0.4162 -0.0241 0.0022 0.0000 0.0000 0.0000 0.0087 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0265 -0.0055 0.0180 0.0020 0.0000 0.0047 -0.0016 0.0000 0.0000 0.0039 0.0015 ( 74.75%) -0.8646* H 5 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.01%) -0.9993 0.0058 0.0008 0.0190 0.0254 -0.0140 -0.0137 0.0000 0.0000 0.0007 0.0000 0.0000 0.0074 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - O 2 90.0 143.9 90.0 142.8 1.2 -- -- -- 2. BD ( 2) N 1 - O 2 90.0 143.9 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) N 1 - O 3 90.0 13.9 90.0 15.4 1.5 -- -- -- 4. BD ( 1) N 1 - O 4 90.0 258.2 90.0 260.7 2.5 90.0 76.4 1.8 5. BD ( 1) O 4 - H 5 90.0 334.8 90.0 332.2 2.6 -- -- -- 10. LP ( 1) O 2 -- -- 90.0 147.8 -- -- -- -- 11. LP ( 2) O 2 -- -- 90.0 54.7 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 102.9 -- -- -- -- 14. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 201.7 -- -- -- -- 16. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 131. BD*( 2) N 1 - O 2 90.0 143.9 0.0 0.0 90.0 0.0 0.0 90.0 133. BD*( 1) N 1 - O 4 90.0 258.2 90.0 260.7 2.5 90.0 76.4 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 /134. BD*( 1) O 4 - H 5 0.75 1.71 0.032 2. BD ( 2) N 1 - O 2 / 67. RY*( 1) O 3 2.15 1.77 0.055 2. BD ( 2) N 1 - O 2 / 93. RY*( 2) O 4 0.75 1.51 0.030 2. BD ( 2) N 1 - O 2 /131. BD*( 2) N 1 - O 2 8.87 0.44 0.067 3. BD ( 1) N 1 - O 3 / 17. RY*( 1) N 1 0.71 2.51 0.038 4. BD ( 1) N 1 - O 4 / 18. RY*( 2) N 1 0.53 2.70 0.034 4. BD ( 1) N 1 - O 4 / 43. RY*( 2) O 2 1.34 2.23 0.049 4. BD ( 1) N 1 - O 4 / 68. RY*( 2) O 3 0.98 3.33 0.051 4. BD ( 1) N 1 - O 4 /133. BD*( 1) N 1 - O 4 0.82 1.21 0.029 5. BD ( 1) O 4 - H 5 / 17. RY*( 1) N 1 0.64 2.14 0.033 5. BD ( 1) O 4 - H 5 /130. BD*( 1) N 1 - O 2 5.48 1.41 0.079 5. BD ( 1) O 4 - H 5 /133. BD*( 1) N 1 - O 4 1.50 1.06 0.037 6. CR ( 1) N 1 / 47. RY*( 6) O 2 0.60 17.29 0.091 6. CR ( 1) N 1 / 72. RY*( 6) O 3 0.54 17.34 0.087 6. CR ( 1) N 1 /133. BD*( 1) N 1 - O 4 0.85 15.11 0.106 7. CR ( 1) O 2 / 17. RY*( 1) N 1 2.47 20.72 0.203 7. CR ( 1) O 2 / 18. RY*( 2) N 1 1.75 21.14 0.172 7. CR ( 1) O 2 /132. BD*( 1) N 1 - O 3 1.66 19.96 0.165 7. CR ( 1) O 2 /133. BD*( 1) N 1 - O 4 0.79 19.64 0.116 8. CR ( 1) O 3 / 17. RY*( 1) N 1 3.85 20.73 0.253 8. CR ( 1) O 3 /130. BD*( 1) N 1 - O 2 1.65 20.00 0.164 8. CR ( 1) O 3 /133. BD*( 1) N 1 - O 4 0.61 19.65 0.103 9. CR ( 1) O 4 / 18. RY*( 2) N 1 0.98 21.22 0.129 9. CR ( 1) O 4 /120. RY*( 4) H 5 0.65 21.48 0.105 9. CR ( 1) O 4 /133. BD*( 1) N 1 - O 4 0.57 19.72 0.099 10. LP ( 1) O 2 / 17. RY*( 1) N 1 6.61 2.17 0.107 10. LP ( 1) O 2 / 18. RY*( 2) N 1 4.79 2.59 0.100 10. LP ( 1) O 2 / 21. RY*( 5) N 1 1.78 6.18 0.094 10. LP ( 1) O 2 / 23. RY*( 7) N 1 0.59 5.41 0.051 10. LP ( 1) O 2 / 25. RY*( 9) N 1 1.01 4.48 0.060 10. LP ( 1) O 2 / 29. RY*( 13) N 1 0.74 3.58 0.046 10. LP ( 1) O 2 / 70. RY*( 4) O 3 0.58 3.50 0.040 10. LP ( 1) O 2 /132. BD*( 1) N 1 - O 3 6.17 1.41 0.084 10. LP ( 1) O 2 /133. BD*( 1) N 1 - O 4 2.08 1.09 0.044 11. LP ( 2) O 2 / 17. RY*( 1) N 1 1.10 1.65 0.039 11. LP ( 2) O 2 / 18. RY*( 2) N 1 1.52 2.06 0.052 11. LP ( 2) O 2 / 46. RY*( 5) O 2 1.00 3.02 0.051 11. LP ( 2) O 2 /132. BD*( 1) N 1 - O 3 23.39 0.88 0.131 11. LP ( 2) O 2 /133. BD*( 1) N 1 - O 4 41.76 0.56 0.138 11. LP ( 2) O 2 /134. BD*( 1) O 4 - H 5 0.57 0.82 0.020 12. LP ( 1) O 3 / 17. RY*( 1) N 1 10.56 2.18 0.136 12. LP ( 1) O 3 / 18. RY*( 2) N 1 0.74 2.60 0.039 12. LP ( 1) O 3 / 21. RY*( 5) N 1 1.19 6.19 0.077 12. LP ( 1) O 3 / 22. RY*( 6) N 1 0.56 5.45 0.049 12. LP ( 1) O 3 / 23. RY*( 7) N 1 0.91 5.42 0.063 12. LP ( 1) O 3 / 25. RY*( 9) N 1 1.10 4.49 0.063 12. LP ( 1) O 3 /130. BD*( 1) N 1 - O 2 6.28 1.45 0.086 12. LP ( 1) O 3 /133. BD*( 1) N 1 - O 4 1.66 1.10 0.040 13. LP ( 2) O 3 / 18. RY*( 2) N 1 2.01 2.07 0.059 13. LP ( 2) O 3 / 29. RY*( 13) N 1 0.61 3.06 0.040 13. LP ( 2) O 3 / 70. RY*( 4) O 3 1.05 2.97 0.052 13. LP ( 2) O 3 /130. BD*( 1) N 1 - O 2 21.13 0.92 0.127 13. LP ( 2) O 3 /133. BD*( 1) N 1 - O 4 39.22 0.57 0.135 14. LP ( 3) O 3 / 19. RY*( 3) N 1 1.86 3.23 0.080 14. LP ( 3) O 3 / 20. RY*( 4) N 1 1.70 2.65 0.069 14. LP ( 3) O 3 / 54. RY*( 13) O 2 0.60 1.96 0.035 14. LP ( 3) O 3 / 77. RY*( 11) O 3 1.22 1.96 0.050 14. LP ( 3) O 3 /131. BD*( 2) N 1 - O 2 224.12 0.22 0.203 15. LP ( 1) O 4 / 17. RY*( 1) N 1 0.88 2.09 0.038 15. LP ( 1) O 4 / 18. RY*( 2) N 1 0.50 2.50 0.032 15. LP ( 1) O 4 / 23. RY*( 7) N 1 1.19 5.32 0.071 15. LP ( 1) O 4 / 44. RY*( 3) O 2 0.50 4.38 0.042 15. LP ( 1) O 4 /119. RY*( 3) H 5 0.75 2.57 0.039 15. LP ( 1) O 4 /132. BD*( 1) N 1 - O 3 5.54 1.32 0.077 16. LP ( 2) O 4 / 20. RY*( 4) N 1 2.30 2.75 0.073 16. LP ( 2) O 4 /117. RY*( 1) H 5 2.81 1.91 0.067 16. LP ( 2) O 4 /131. BD*( 2) N 1 - O 2 38.37 0.32 0.114 131. BD*( 2) N 1 - O 2 / 19. RY*( 3) N 1 3.07 3.01 0.158 131. BD*( 2) N 1 - O 2 / 42. RY*( 1) O 2 1.21 1.31 0.065 131. BD*( 2) N 1 - O 2 / 54. RY*( 13) O 2 1.29 1.74 0.078 131. BD*( 2) N 1 - O 2 / 67. RY*( 1) O 3 0.68 1.33 0.049 131. BD*( 2) N 1 - O 2 / 77. RY*( 11) O 3 0.57 1.74 0.052 131. BD*( 2) N 1 - O 2 / 93. RY*( 2) O 4 0.50 1.06 0.038 133. BD*( 1) N 1 - O 4 / 18. RY*( 2) N 1 1.16 1.50 0.119 133. BD*( 1) N 1 - O 4 / 23. RY*( 7) N 1 0.59 4.32 0.147 133. BD*( 1) N 1 - O 4 / 43. RY*( 2) O 2 0.64 1.02 0.074 133. BD*( 1) N 1 - O 4 / 44. RY*( 3) O 2 0.55 3.37 0.125 133. BD*( 1) N 1 - O 4 / 69. RY*( 3) O 3 0.83 2.57 0.134 133. BD*( 1) N 1 - O 4 /100. RY*( 9) O 4 0.58 1.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HNO3) 1. BD ( 1) N 1 - O 2 1.99682 -1.29823 134(v) 2. BD ( 2) N 1 - O 2 1.99715 -0.59035 131(g),67(v),93(v) 3. BD ( 1) N 1 - O 3 1.99733 -1.27382 17(g) 4. BD ( 1) N 1 - O 4 1.99416 -1.05052 43(v),68(v),133(g),18(g) 5. BD ( 1) O 4 - H 5 1.98830 -0.90018 130(v),133(g),17(v) 6. CR ( 1) N 1 1.99980 -14.95199 133(g),47(v),72(v) 7. CR ( 1) O 2 1.99978 -19.48605 17(v),18(v),132(v),133(v) 8. CR ( 1) O 3 1.99979 -19.49127 17(v),130(v),133(v) 9. CR ( 1) O 4 1.99979 -19.56299 18(v),120(v),133(g) 10. LP ( 1) O 2 1.98050 -0.93823 17(v),132(v),18(v),133(v) 21(v),25(v),29(v),23(v) 70(r) 11. LP ( 2) O 2 1.85767 -0.40840 133(v),132(v),18(v),17(v) 46(g),134(r) 12. LP ( 1) O 3 1.98005 -0.94744 17(v),130(v),133(v),21(v) 25(v),23(v),18(v),22(v) 13. LP ( 2) O 3 1.86894 -0.41524 133(v),130(v),18(v),70(g) 29(v) 14. LP ( 3) O 3 1.51152 -0.36628 131(v),19(v),20(v),77(g) 54(r) 15. LP ( 1) O 4 1.98633 -0.85000 132(v),23(v),17(v),119(v) 44(r) 16. LP ( 2) O 4 1.88682 -0.46804 131(v),117(v),20(v) 17. RY*( 1) N 1 0.01632 1.23670 18. RY*( 2) N 1 0.00971 1.65395 19. RY*( 3) N 1 0.00491 2.86565 20. RY*( 4) N 1 0.00291 2.28272 21. RY*( 5) N 1 0.00203 5.23945 22. RY*( 6) N 1 0.00148 4.50155 23. RY*( 7) N 1 0.00082 4.47441 24. RY*( 8) N 1 0.00012 3.77201 25. RY*( 9) N 1 0.00000 3.53804 26. RY*( 10) N 1 0.00000 4.15708 27. RY*( 11) N 1 0.00000 2.06272 28. RY*( 12) N 1 0.00001 4.70362 29. RY*( 13) N 1 0.00000 2.64090 30. RY*( 14) N 1 0.00000 4.31467 31. RY*( 15) N 1 0.00000 0.76054 32. RY*( 16) N 1 0.00000 4.33282 33. RY*( 17) N 1 0.00000 2.69850 34. RY*( 18) N 1 0.00000 4.80609 35. RY*( 19) N 1 0.00000 4.51833 36. RY*( 20) N 1 0.00000 4.77840 37. RY*( 21) N 1 0.00000 4.41627 38. RY*( 22) N 1 0.00000 4.53967 39. RY*( 23) N 1 0.00000 4.65091 40. RY*( 24) N 1 0.00000 4.01864 41. RY*( 25) N 1 0.00000 5.36009 42. RY*( 1) O 2 0.00290 1.16568 43. RY*( 2) O 2 0.00231 1.18010 44. RY*( 3) O 2 0.00176 3.52735 45. RY*( 4) O 2 0.00022 1.85601 46. RY*( 5) O 2 0.00020 2.61596 47. RY*( 6) O 2 0.00010 2.33496 48. RY*( 7) O 2 0.00005 3.40463 49. RY*( 8) O 2 0.00002 4.67777 50. RY*( 9) O 2 0.00000 8.33647 51. RY*( 10) O 2 0.00000 5.47648 52. RY*( 11) O 2 0.00000 1.46890 53. RY*( 12) O 2 0.00000 6.07209 54. RY*( 13) O 2 0.00000 1.59414 55. RY*( 14) O 2 0.00000 6.09233 56. RY*( 15) O 2 0.00000 3.58824 57. RY*( 16) O 2 0.00000 6.04428 58. RY*( 17) O 2 0.00000 3.72847 59. RY*( 18) O 2 0.00000 6.32548 60. RY*( 19) O 2 0.00000 5.34079 61. RY*( 20) O 2 0.00000 5.19629 62. RY*( 21) O 2 0.00000 5.20131 63. RY*( 22) O 2 0.00000 5.05467 64. RY*( 23) O 2 0.00000 5.47648 65. RY*( 24) O 2 0.00000 5.47917 66. RY*( 25) O 2 0.00000 5.31083 67. RY*( 1) O 3 0.00200 1.17963 68. RY*( 2) O 3 0.00154 2.28100 69. RY*( 3) O 3 0.00122 2.72015 70. RY*( 4) O 3 0.00038 2.55706 71. RY*( 5) O 3 0.00029 1.89587 72. RY*( 6) O 3 0.00009 2.38630 73. RY*( 7) O 3 0.00004 3.94017 74. RY*( 8) O 3 0.00000 3.69938 75. RY*( 9) O 3 0.00001 7.44662 76. RY*( 10) O 3 0.00000 6.31283 77. RY*( 11) O 3 0.00000 1.59352 78. RY*( 12) O 3 0.00000 5.96554 79. RY*( 13) O 3 0.00000 3.49796 80. RY*( 14) O 3 0.00000 6.10028 81. RY*( 15) O 3 0.00001 2.77177 82. RY*( 16) O 3 0.00001 6.44135 83. RY*( 17) O 3 0.00001 1.78613 84. RY*( 18) O 3 0.00000 6.29285 85. RY*( 19) O 3 0.00000 5.32631 86. RY*( 20) O 3 0.00000 5.42941 87. RY*( 21) O 3 0.00000 5.15790 88. RY*( 22) O 3 0.00000 5.29877 89. RY*( 23) O 3 0.00000 5.25401 90. RY*( 24) O 3 0.00000 5.50041 91. RY*( 25) O 3 0.00000 5.31840 92. RY*( 1) O 4 0.00145 2.05771 93. RY*( 2) O 4 0.00096 0.91487 94. RY*( 3) O 4 0.00073 1.85718 95. RY*( 4) O 4 0.00028 2.54049 96. RY*( 5) O 4 0.00015 2.58262 97. RY*( 6) O 4 0.00011 3.35320 98. RY*( 7) O 4 0.00001 4.25348 99. RY*( 8) O 4 0.00000 3.73899 100. RY*( 9) O 4 0.00000 2.09856 101. RY*( 10) O 4 0.00000 6.57781 102. RY*( 11) O 4 0.00000 8.61932 103. RY*( 12) O 4 0.00000 6.00737 104. RY*( 13) O 4 0.00000 2.04945 105. RY*( 14) O 4 0.00000 6.18137 106. RY*( 15) O 4 0.00001 4.15299 107. RY*( 16) O 4 0.00000 6.44641 108. RY*( 17) O 4 0.00000 2.43448 109. RY*( 18) O 4 0.00000 6.46747 110. RY*( 19) O 4 0.00000 5.41370 111. RY*( 20) O 4 0.00000 5.44854 112. RY*( 21) O 4 0.00000 5.39810 113. RY*( 22) O 4 0.00000 5.27004 114. RY*( 23) O 4 0.00000 5.31513 115. RY*( 24) O 4 0.00000 5.69970 116. RY*( 25) O 4 0.00000 5.40626 117. RY*( 1) H 5 0.00224 1.44128 118. RY*( 2) H 5 0.00157 0.96469 119. RY*( 3) H 5 0.00094 1.71843 120. RY*( 4) H 5 0.00044 1.91522 121. RY*( 5) H 5 0.00005 3.39184 122. RY*( 6) H 5 0.00003 3.49725 123. RY*( 7) H 5 0.00001 3.25636 124. RY*( 8) H 5 0.00001 4.06403 125. RY*( 9) H 5 0.00000 4.08163 126. RY*( 10) H 5 0.00000 3.80766 127. RY*( 11) H 5 0.00001 3.27964 128. RY*( 12) H 5 0.00000 3.86093 129. RY*( 13) H 5 0.00000 3.93581 130. BD*( 1) N 1 - O 2 0.05213 0.50641 131. BD*( 2) N 1 - O 2 0.58789 -0.14654 19(g),54(g),42(g),67(v) 77(v),93(v) 132. BD*( 1) N 1 - O 3 0.06070 0.47485 133. BD*( 1) N 1 - O 4 0.18715 0.15511 18(g),69(v),43(v),23(g) 100(g),44(v) 134. BD*( 1) O 4 - H 5 0.00690 0.41487 ------------------------------- Total Lewis 31.04474 ( 97.0148%) Valence non-Lewis 0.89476 ( 2.7961%) Rydberg non-Lewis 0.06050 ( 0.1891%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\H1N1O3\ZDANOVSKAIA\26-May-2016 \0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ 5. Nitric Acid NBO (HNO3)\\0,1\N\O,1,1.1853731\O,1,1.2005675,2,130.016 8\O,1,1.3790976,2,114.27837,3,180.,0\H,4,0.9696248,1,103.4022,2,180.,0 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-280.8917287\RMSD=5.441e-09\D ipole=-0.4673068,0.,-0.8490208\Quadrupole=-1.5973949,0.7174239,0.87997 1,0.,1.97789,0.\PG=CS [SG(H1N1O3)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 1 minutes 2.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 17:34:06 2016.