Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485867/Gau-17248.inp" -scrdir="/scratch/webmo-13362/485867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17249. 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 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ------- O3N(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.26431 B2 1.26431 B3 1.26431 A1 120. A2 120. D1 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 1.264314 3 8 0 1.094928 0.000000 -0.632157 4 8 0 -1.094928 0.000000 -0.632157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264314 0.000000 3 O 1.264314 2.189856 0.000000 4 O 1.264314 2.189856 2.189856 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.264314 0.000000 3 8 0 -1.094928 -0.632157 0.000000 4 8 0 1.094928 -0.632157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1775332 13.1775332 6.5887666 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 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 **** 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 **** There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7128795467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 4.35D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 2.12D-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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2566678. 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) = -280.335867395 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90588 -18.90588 -18.90585 -14.34786 -0.97873 Alpha occ. eigenvalues -- -0.76480 -0.76480 -0.35519 -0.28634 -0.26304 Alpha occ. eigenvalues -- -0.26304 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00046 Alpha virt. eigenvalues -- 0.21697 0.43139 0.58444 0.58444 0.86036 Alpha virt. eigenvalues -- 0.90729 0.90729 0.90888 1.07074 1.10125 Alpha virt. eigenvalues -- 1.10125 1.17453 1.17453 1.21827 1.21827 Alpha virt. eigenvalues -- 1.25300 1.30358 1.35004 1.61785 1.61785 Alpha virt. eigenvalues -- 1.73831 1.73831 2.03503 2.03503 2.05462 Alpha virt. eigenvalues -- 2.05462 2.07368 2.09417 2.28163 2.29405 Alpha virt. eigenvalues -- 2.29405 2.42898 2.51313 2.87131 2.87131 Alpha virt. eigenvalues -- 3.03685 3.03685 3.05512 3.26162 3.26162 Alpha virt. eigenvalues -- 3.58286 4.02662 4.02662 4.04795 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -18.90588 -18.90588 -18.90585 -14.34786 -0.97873 1 1 N 1S -0.00000 0.00000 0.00014 0.99292 -0.16550 2 2S -0.00000 0.00000 0.00095 0.03405 0.37396 3 2PX 0.00000 -0.00030 0.00000 0.00000 0.00000 4 2PY 0.00030 0.00000 0.00000 -0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00370 0.00283 0.18551 7 3PX 0.00000 0.00296 0.00000 0.00000 0.00000 8 3PY -0.00296 0.00000 -0.00000 -0.00000 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00050 0.00000 -0.00009 -0.00787 0.00626 11 4YY -0.00050 0.00000 -0.00009 -0.00787 0.00626 12 4ZZ -0.00000 0.00000 0.00032 -0.00792 -0.01840 13 4XY 0.00000 -0.00058 0.00000 0.00000 0.00000 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 0.81066 0.00000 0.57327 -0.00001 -0.08549 17 2S 0.02118 0.00000 0.01521 0.00024 0.19281 18 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 19 2PY -0.00098 0.00000 -0.00064 -0.00024 -0.10549 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00992 0.00000 0.00577 -0.00034 0.12886 22 3PX 0.00000 -0.00028 0.00000 0.00000 0.00000 23 3PY -0.00122 0.00000 -0.00038 -0.00007 -0.03191 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00637 0.00000 -0.00439 0.00009 -0.00465 26 4YY -0.00600 0.00000 -0.00428 0.00003 0.02088 27 4ZZ -0.00642 0.00000 -0.00435 0.00009 -0.00207 28 4XY 0.00000 -0.00011 0.00000 0.00000 0.00000 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 O 1S -0.40533 0.70205 0.57327 -0.00001 -0.08549 32 2S -0.01059 0.01835 0.01521 0.00024 0.19281 33 2PX -0.00041 0.00074 0.00056 0.00020 0.09136 34 2PY -0.00027 0.00041 0.00032 0.00012 0.05275 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00496 0.00859 0.00577 -0.00034 0.12886 37 3PX -0.00065 0.00085 0.00033 0.00006 0.02764 38 3PY -0.00009 0.00065 0.00019 0.00003 0.01596 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00311 -0.00523 -0.00431 0.00005 0.01450 41 4YY 0.00307 -0.00547 -0.00436 0.00007 0.00174 42 4ZZ 0.00321 -0.00556 -0.00435 0.00009 -0.00207 43 4XY -0.00014 0.00013 0.00005 -0.00003 0.01276 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.40533 -0.70205 0.57327 -0.00001 -0.08549 47 2S -0.01059 -0.01835 0.01521 0.00024 0.19281 48 2PX 0.00041 0.00074 -0.00056 -0.00020 -0.09136 49 2PY -0.00027 -0.00041 0.00032 0.00012 0.05275 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00496 -0.00859 0.00577 -0.00034 0.12886 52 3PX 0.00065 0.00085 -0.00033 -0.00006 -0.02764 53 3PY -0.00009 -0.00065 0.00019 0.00003 0.01596 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00311 0.00523 -0.00431 0.00005 0.01450 56 4YY 0.00307 0.00547 -0.00436 0.00007 0.00174 57 4ZZ 0.00321 0.00556 -0.00435 0.00009 -0.00207 58 4XY 0.00014 0.00013 -0.00005 0.00003 -0.01276 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A1')--O (A2")--O (E')--O Eigenvalues -- -0.76480 -0.76480 -0.35519 -0.28634 -0.26304 1 1 N 1S 0.00000 -0.00000 0.12145 0.00000 0.00000 2 2S 0.00000 -0.00000 -0.31907 0.00000 0.00000 3 2PX -0.31333 0.00000 0.00000 0.00000 0.38731 4 2PY 0.00000 0.31333 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49481 0.00000 6 3S 0.00000 0.00000 -0.33730 0.00000 0.00000 7 3PX -0.00802 0.00000 0.00000 0.00000 0.11909 8 3PY 0.00000 0.00802 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25355 0.00000 10 4XX 0.00000 -0.02484 0.01211 0.00000 0.00000 11 4YY 0.00000 0.02484 0.01211 0.00000 0.00000 12 4ZZ 0.00000 -0.00000 0.00118 0.00000 0.00000 13 4XY 0.02869 0.00000 0.00000 0.00000 0.00911 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 0.00000 -0.16657 -0.10170 0.00000 0.00000 17 2S 0.00000 0.36362 0.21122 0.00000 0.00000 18 2PX -0.03340 0.00000 0.00000 0.00000 0.16434 19 2PY 0.00000 -0.12601 0.19370 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 21 3S 0.00000 0.38010 0.37726 0.00000 0.00000 22 3PX -0.02071 0.00000 0.00000 0.00000 0.09632 23 3PY 0.00000 -0.06281 0.08866 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 25 4XX 0.00000 -0.01123 -0.00459 0.00000 0.00000 26 4YY 0.00000 0.01093 -0.02748 0.00000 0.00000 27 4ZZ 0.00000 -0.00898 -0.00407 0.00000 0.00000 28 4XY 0.00967 0.00000 0.00000 0.00000 -0.01571 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02280 0.00000 31 3 O 1S -0.14425 0.08328 -0.10170 0.00000 -0.08130 32 2S 0.31490 -0.18181 0.21122 0.00000 0.16529 33 2PX 0.08616 -0.06903 -0.16775 0.00000 -0.21748 34 2PY 0.06903 -0.00645 -0.09685 0.00000 -0.22044 35 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 36 3S 0.32917 -0.19005 0.37726 0.00000 0.32178 37 3PX 0.04193 -0.03616 -0.07678 0.00000 -0.11814 38 3PY 0.03616 -0.00017 -0.04433 0.00000 -0.12382 39 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 40 4XX 0.00105 -0.00898 -0.02176 0.00000 -0.01476 41 4YY -0.00130 0.00912 -0.01031 0.00000 -0.01535 42 4ZZ -0.00778 0.00449 -0.00407 0.00000 -0.00054 43 4XY 0.01201 -0.00135 -0.01145 0.00000 -0.01513 44 4XZ 0.00000 0.00000 0.00000 0.01974 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01140 0.00000 46 4 O 1S 0.14425 0.08328 -0.10170 0.00000 0.08130 47 2S -0.31490 -0.18181 0.21122 0.00000 -0.16529 48 2PX 0.08616 0.06903 0.16775 0.00000 -0.21748 49 2PY -0.06903 -0.00645 -0.09685 0.00000 0.22044 50 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 51 3S -0.32917 -0.19005 0.37726 0.00000 -0.32178 52 3PX 0.04193 0.03616 0.07678 0.00000 -0.11814 53 3PY -0.03616 -0.00017 -0.04433 0.00000 0.12382 54 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 55 4XX -0.00105 -0.00898 -0.02176 0.00000 0.01476 56 4YY 0.00130 0.00912 -0.01031 0.00000 0.01535 57 4ZZ 0.00778 0.00449 -0.00407 0.00000 0.00054 58 4XY 0.01201 0.00135 0.01145 0.00000 -0.01513 59 4XZ 0.00000 0.00000 0.00000 -0.01974 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01140 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E")--O (E")--O Eigenvalues -- -0.26304 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0.00001 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.08004 32 2S -0.04233 0.50279 33 2PX 0.00000 0.00000 0.56634 34 2PY 0.00000 0.00000 0.00000 0.74690 35 2PZ 0.00000 0.00000 -0.00000 0.00000 0.66811 36 3S -0.04558 0.48014 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.17909 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.26068 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.24646 40 4XX -0.00034 -0.00478 0.00000 0.00000 0.00000 41 4YY -0.00032 -0.00674 0.00000 0.00000 0.00000 42 4ZZ -0.00037 -0.00525 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 47 2S 0.00000 -0.00000 -0.00003 -0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00024 -0.00000 0.00000 49 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S -0.00000 -0.00001 -0.00238 0.00000 -0.00000 52 3PX 0.00007 -0.00191 -0.01160 0.00000 -0.00000 53 3PY -0.00000 -0.00000 -0.00000 0.00009 0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00199 55 4XX 0.00000 -0.00000 0.00001 -0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 36 37 38 39 40 36 3S 0.88445 37 3PX 0.00000 0.23461 38 3PY 0.00000 0.00000 0.36664 39 3PZ 0.00000 0.00000 0.00000 0.36497 40 4XX -0.01806 0.00000 0.00000 0.00000 0.00382 41 4YY -0.01386 0.00000 0.00000 0.00000 0.00010 42 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 O 1S -0.00000 0.00007 -0.00000 0.00000 0.00000 47 2S -0.00001 -0.00191 -0.00000 0.00000 -0.00000 48 2PX -0.00238 -0.01160 -0.00000 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00009 0.00000 -0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00199 -0.00000 51 3S 0.00344 -0.00984 -0.00000 0.00000 -0.00069 52 3PX -0.00984 -0.04441 -0.00000 -0.00000 -0.00064 53 3PY 0.00000 0.00000 0.00137 -0.00000 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.01347 -0.00000 55 4XX -0.00069 -0.00064 -0.00000 0.00000 0.00008 56 4YY 0.00005 -0.00002 0.00000 0.00000 -0.00000 57 4ZZ -0.00000 -0.00003 -0.00000 0.00000 -0.00000 58 4XY -0.00000 -0.00000 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 41 42 43 44 45 41 4YY 0.00148 42 4ZZ 0.00011 0.00034 43 4XY -0.00000 -0.00000 0.00175 44 4XZ -0.00000 -0.00000 0.00000 0.00152 45 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00052 46 4 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 51 3S 0.00005 -0.00000 -0.00000 -0.00000 0.00000 52 3PX -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 53 3PY 0.00000 -0.00000 0.00003 -0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.00000 -0.00007 -0.00000 55 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 58 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00001 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.08004 47 2S -0.04233 0.50279 48 2PX 0.00000 0.00000 0.56634 49 2PY 0.00000 0.00000 0.00000 0.74690 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.66811 51 3S -0.04558 0.48014 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.17909 0.00000 -0.00000 53 3PY 0.00000 0.00000 -0.00000 0.26068 0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 0.24646 55 4XX -0.00034 -0.00478 0.00000 0.00000 0.00000 56 4YY -0.00032 -0.00674 0.00000 0.00000 0.00000 57 4ZZ -0.00037 -0.00525 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.88445 52 3PX 0.00000 0.23461 53 3PY 0.00000 0.00000 0.36664 54 3PZ 0.00000 -0.00000 0.00000 0.36497 55 4XX -0.01806 0.00000 0.00000 0.00000 0.00382 56 4YY -0.01386 0.00000 0.00000 0.00000 0.00010 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00148 57 4ZZ 0.00011 0.00034 58 4XY -0.00000 -0.00000 0.00175 59 4XZ 0.00000 0.00000 0.00000 0.00152 60 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 N 1S 1.99194 2 2S 0.84313 3 2PX 0.80448 4 2PY 0.80448 5 2PZ 0.73545 6 3S 0.40746 7 3PX 0.09067 8 3PY 0.09067 9 3PZ 0.41068 10 4XX 0.03200 11 4YY 0.03200 12 4ZZ -0.02079 13 4XY 0.05917 14 4XZ 0.02901 15 4YZ 0.02901 16 2 O 1S 1.99286 17 2S 0.90496 18 2PX 1.15597 19 2PY 0.74958 20 2PZ 0.94524 21 3S 1.06470 22 3PX 0.73190 23 3PY 0.36544 24 3PZ 0.64413 25 4XX -0.01812 26 4YY 0.01469 27 4ZZ -0.01296 28 4XY 0.00590 29 4XZ 0.00017 30 4YZ 0.00907 31 3 O 1S 1.99286 32 2S 0.90496 33 2PX 0.85118 34 2PY 1.05437 35 2PZ 0.94524 36 3S 1.06470 37 3PX 0.45706 38 3PY 0.64028 39 3PZ 0.64413 40 4XX 0.00381 41 4YY -0.01260 42 4ZZ -0.01296 43 4XY 0.01126 44 4XZ 0.00685 45 4YZ 0.00240 46 4 O 1S 1.99286 47 2S 0.90496 48 2PX 0.85118 49 2PY 1.05437 50 2PZ 0.94524 51 3S 1.06470 52 3PX 0.45706 53 3PY 0.64028 54 3PZ 0.64413 55 4XX 0.00381 56 4YY -0.01260 57 4ZZ -0.01296 58 4XY 0.01126 59 4XZ 0.00685 60 4YZ 0.00240 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412687 0.308897 0.308897 0.308897 2 O 0.308897 8.467001 -0.111179 -0.111179 3 O 0.308897 -0.111179 8.467001 -0.111179 4 O 0.308897 -0.111179 -0.111179 8.467001 Mulliken charges: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 Electronic spatial extent (au): = 195.4610 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6573 YY= -28.6573 ZZ= -21.3181 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2630 ZZZ= -0.0000 XYY= 0.0000 XXY= 3.2630 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8839 YYYY= -105.8839 ZZZZ= -15.1669 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.2946 XXZZ= -19.1007 YYZZ= -19.1007 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.167128795467D+02 E-N=-9.032366034668D+02 KE= 2.781843149263D+02 Symmetry A1 KE= 1.863426065447D+02 Symmetry A2 KE= 4.755014338174D+00 Symmetry B1 KE= 7.877570961442D+01 Symmetry B2 KE= 8.310984429004D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -18.905875 29.032091 2 (E')--O -18.905875 29.032091 3 (A1')--O -18.905851 29.034546 4 (A1')--O -14.347861 21.969833 5 (A1')--O -0.978731 2.443409 6 (E')--O -0.764797 2.794355 7 (E')--O -0.764797 2.794355 8 (A1')--O -0.355190 3.024924 9 (A2")--O -0.286335 1.777985 10 (E')--O -0.263038 2.505283 11 (E')--O -0.263038 2.505283 12 (E')--O -0.068205 2.366862 13 (E')--O -0.068205 2.366862 14 (E")--O -0.049949 2.377507 15 (E")--O -0.049949 2.377507 16 (A2')--O 0.000458 2.689264 17 (A2")--V 0.216966 2.898892 18 (A1')--V 0.431390 3.785451 19 (E')--V 0.584443 3.641299 20 (E')--V 0.584443 3.641299 21 (A1')--V 0.860357 2.017212 22 (E')--V 0.907288 2.533030 23 (E')--V 0.907288 2.533030 24 (A2")--V 0.908885 2.726401 25 (A1')--V 1.070741 2.698285 26 (E')--V 1.101250 3.366536 27 (E')--V 1.101250 3.366536 28 (E")--V 1.174527 3.544291 29 (E")--V 1.174527 3.544291 30 (E')--V 1.218268 2.625631 31 (E')--V 1.218268 2.625631 32 (A2")--V 1.253002 3.201807 33 (A2')--V 1.303577 3.410745 34 (A1')--V 1.350036 2.222605 35 (E")--V 1.617847 2.590555 36 (E")--V 1.617847 2.590555 37 (E')--V 1.738315 2.892416 38 (E')--V 1.738315 2.892416 39 (E')--V 2.035034 2.885149 40 (E')--V 2.035034 2.885149 41 (E")--V 2.054619 2.864123 42 (E")--V 2.054619 2.864123 43 (A1")--V 2.073681 2.840104 44 (A1')--V 2.094172 2.891414 45 (A2')--V 2.281632 3.313693 46 (E')--V 2.294054 3.757699 47 (E')--V 2.294054 3.757699 48 (A2")--V 2.428979 3.425632 49 (A1')--V 2.513127 3.841608 50 (E")--V 2.871308 3.893151 51 (E")--V 2.871308 3.893151 52 (E')--V 3.036847 5.191788 53 (E')--V 3.036847 5.191788 54 (A1')--V 3.055120 4.823222 55 (E')--V 3.261615 4.782506 56 (E')--V 3.261615 4.782506 57 (A1')--V 3.582860 9.331978 58 (E')--V 4.026622 10.166116 59 (E')--V 4.026622 10.166116 60 (A1')--V 4.047952 9.578133 Total kinetic energy from orbitals= 2.781843149263D+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: O3N(-1) Storage needed: 11124 in NPA, 14611 in NBO ( 104857488 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99986 -14.21707 2 N 1 S Val( 2S) 1.04785 -0.27293 3 N 1 S Ryd( 4S) 0.00153 3.26603 4 N 1 S Ryd( 3S) 0.00002 1.37623 5 N 1 px Val( 2p) 1.00084 -0.00130 6 N 1 px Ryd( 3p) 0.01791 1.07991 7 N 1 py Val( 2p) 1.00084 -0.00130 8 N 1 py Ryd( 3p) 0.01791 1.07991 9 N 1 pz Val( 2p) 1.17361 -0.06462 10 N 1 pz Ryd( 3p) 0.00264 0.92861 11 N 1 dxy Ryd( 3d) 0.00532 2.68692 12 N 1 dxz Ryd( 3d) 0.00467 2.21666 13 N 1 dyz Ryd( 3d) 0.00467 2.21666 14 N 1 dx2y2 Ryd( 3d) 0.00532 2.68692 15 N 1 dz2 Ryd( 3d) 0.00047 2.55901 16 O 2 S Cor( 1S) 1.99982 -18.71044 17 O 2 S Val( 2S) 1.77225 -0.64626 18 O 2 S Ryd( 3S) 0.00239 1.58064 19 O 2 S Ryd( 4S) 0.00013 3.58789 20 O 2 px Val( 2p) 1.91562 -0.03022 21 O 2 px Ryd( 3p) 0.00095 1.25373 22 O 2 py Val( 2p) 1.27214 -0.00899 23 O 2 py Ryd( 3p) 0.00081 1.30318 24 O 2 pz Val( 2p) 1.60062 -0.02424 25 O 2 pz Ryd( 3p) 0.00155 1.19673 26 O 2 dxy Ryd( 3d) 0.00140 2.61409 27 O 2 dxz Ryd( 3d) 0.00007 2.05888 28 O 2 dyz Ryd( 3d) 0.00257 2.31349 29 O 2 dx2y2 Ryd( 3d) 0.00158 2.77286 30 O 2 dz2 Ryd( 3d) 0.00031 2.33855 31 O 3 S Cor( 1S) 1.99982 -18.71044 32 O 3 S Val( 2S) 1.77225 -0.64626 33 O 3 S Ryd( 3S) 0.00239 1.58064 34 O 3 S Ryd( 4S) 0.00013 3.58789 35 O 3 px Val( 2p) 1.43301 -0.01430 36 O 3 px Ryd( 3p) 0.00084 1.29082 37 O 3 py Val( 2p) 1.75475 -0.02492 38 O 3 py Ryd( 3p) 0.00091 1.26610 39 O 3 pz Val( 2p) 1.60062 -0.02424 40 O 3 pz Ryd( 3p) 0.00155 1.19673 41 O 3 dxy Ryd( 3d) 0.00153 2.73317 42 O 3 dxz Ryd( 3d) 0.00194 2.24984 43 O 3 dyz Ryd( 3d) 0.00069 2.12253 44 O 3 dx2y2 Ryd( 3d) 0.00144 2.65378 45 O 3 dz2 Ryd( 3d) 0.00031 2.33855 46 O 4 S Cor( 1S) 1.99982 -18.71044 47 O 4 S Val( 2S) 1.77225 -0.64626 48 O 4 S Ryd( 3S) 0.00239 1.58064 49 O 4 S Ryd( 4S) 0.00013 3.58789 50 O 4 px Val( 2p) 1.43301 -0.01430 51 O 4 px Ryd( 3p) 0.00084 1.29082 52 O 4 py Val( 2p) 1.75475 -0.02492 53 O 4 py Ryd( 3p) 0.00091 1.26610 54 O 4 pz Val( 2p) 1.60062 -0.02424 55 O 4 pz Ryd( 3p) 0.00155 1.19673 56 O 4 dxy Ryd( 3d) 0.00153 2.73317 57 O 4 dxz Ryd( 3d) 0.00194 2.24984 58 O 4 dyz Ryd( 3d) 0.00069 2.12253 59 O 4 dx2y2 Ryd( 3d) 0.00144 2.65378 60 O 4 dz2 Ryd( 3d) 0.00031 2.33855 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 0.71654 1.99986 4.22314 0.06046 6.28346 O 2 -0.57218 1.99982 6.56062 0.01174 8.57218 O 3 -0.57218 1.99982 6.56062 0.01174 8.57218 O 4 -0.57218 1.99982 6.56062 0.01174 8.57218 ======================================================================= * Total * -1.00000 7.99932 23.90500 0.09567 32.00000 Natural Population -------------------------------------------------------- Core 7.99932 ( 99.9916% of 8) Valence 23.90500 ( 99.6042% of 24) Natural Minimal Basis 31.90433 ( 99.7010% of 32) Natural Rydberg Basis 0.09567 ( 0.2990% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.05)2p( 3.18)3p( 0.04)3d( 0.02) O 2 [core]2S( 1.77)2p( 4.79)3d( 0.01) O 3 [core]2S( 1.77)2p( 4.79)3d( 0.01) O 4 [core]2S( 1.77)2p( 4.79)3d( 0.01) 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 30.89725 1.10275 4 6 0 6 1 1 0.36 2(2) 1.90 30.89725 1.10275 4 6 0 6 1 1 0.36 3(1) 1.80 30.89725 1.10275 4 6 0 6 1 1 0.36 4(2) 1.80 30.89725 1.10275 4 6 0 6 1 1 0.36 5(1) 1.70 30.89725 1.10275 4 6 0 6 1 1 0.36 6(2) 1.70 30.89725 1.10275 4 6 0 6 1 1 0.36 7(1) 1.60 30.50321 1.49679 4 3 0 9 0 1 0.36 8(2) 1.60 30.50321 1.49679 4 3 0 9 0 1 0.36 9(1) 1.50 30.50321 1.49679 4 3 0 9 0 1 0.36 10(2) 1.50 30.50321 1.49679 4 3 0 9 0 1 0.36 11(1) 1.90 30.89725 1.10275 4 6 0 6 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 5 has been relabelled BD* NBO 17 has been relabelled RY -------------------------------------------------------- Core 7.99932 ( 99.992% of 8) Valence Lewis 20.92196 ( 87.175% of 24) ================== ============================ Total Lewis 28.92128 ( 90.379% of 32) ----------------------------------------------------- Valence non-Lewis 3.02362 ( 9.449% of 32) Rydberg non-Lewis 0.05509 ( 0.172% of 32) ================== ============================ Total non-Lewis 3.07872 ( 9.621% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99808) BD ( 1) N 1 - O 2 ( 48.74%) 0.6982* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 -0.0000 -0.0000 0.8148 0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0093 ( 51.26%) 0.7159* O 2 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 0.0000 0.0000 -0.8761 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0160 2. (1.99792) BD ( 2) N 1 - O 2 ( 32.36%) 0.5689* N 1 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 0.9972 -0.0473 0.0000 0.0000 0.0572 0.0000 0.0000 ( 67.64%) 0.8224* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0062 0.0000 0.0000 -0.0423 0.0000 0.0000 3. (1.99808) BD ( 1) N 1 - O 3 ( 48.74%) 0.6982* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 -0.7056 -0.0373 -0.4074 -0.0215 0.0000 0.0000 0.0270 0.0000 0.0000 0.0156 -0.0093 ( 51.26%) 0.7159* O 3 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 0.7587 -0.0199 0.4380 -0.0115 0.0000 0.0000 0.0296 0.0000 0.0000 0.0171 -0.0160 4. (1.99808) BD ( 1) N 1 - O 4 ( 48.74%) 0.6982* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 0.7056 0.0373 -0.4074 -0.0215 0.0000 0.0000 -0.0270 0.0000 0.0000 0.0156 -0.0093 ( 51.26%) 0.7159* O 4 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 -0.7587 0.0199 0.4380 -0.0115 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0171 -0.0160 5. (1.99526) BD*( 1) O 3 - O 4 ( 50.00%) 0.7071* O 3 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 0.9991 0.0207 0.0000 0.0297 0.0218 0.0000 0.0000 ( 50.00%) -0.7071* O 4 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 0.9991 0.0207 -0.0000 -0.0297 0.0218 -0.0000 -0.0000 6. (1.21046) BD ( 1) O 3 - O 4 ( 50.00%) 0.7071* O 3 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 0.9991 0.0207 0.0000 0.0297 0.0218 0.0000 0.0000 ( 50.00%) 0.7071* O 4 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 0.9991 0.0207 -0.0000 -0.0297 0.0218 -0.0000 -0.0000 7. (1.99986) 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 8. (1.99982) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99982) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 10. (1.99982) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.98306) LP ( 1) O 2 s( 77.08%)p 0.30( 22.92%)d 0.00( 0.00%) -0.0004 0.8779 0.0101 -0.0018 0.0000 0.0000 0.4787 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0039 12. (1.91696) LP ( 2) O 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0000 0.0000 13. (1.98306) LP ( 1) O 3 s( 77.08%)p 0.30( 22.92%)d 0.00( 0.00%) -0.0004 0.8779 0.0101 -0.0018 -0.4146 -0.0009 -0.2394 -0.0005 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0020 0.0039 14. (1.91696) LP ( 2) O 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 0.0000 -0.0000 -0.4998 -0.0015 0.8657 0.0027 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0227 -0.0000 15. (1.98306) LP ( 1) O 4 s( 77.08%)p 0.30( 22.92%)d 0.00( 0.00%) -0.0004 0.8779 0.0101 -0.0018 0.4146 0.0009 -0.2394 -0.0005 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0020 0.0039 16. (1.91696) LP ( 2) O 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 0.0000 -0.0000 0.4998 0.0015 0.8657 0.0027 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.0227 -0.0000 17. (0.01930) RY ( 1) N 1 s( 0.00%)p 1.00( 89.95%)d 0.11( 10.05%) 0.0000 -0.0000 0.0000 -0.0000 -0.0621 0.9464 0.0000 0.0000 0.0000 0.0000 -0.3171 0.0000 0.0000 0.0000 -0.0000 18. (0.01930) RY*( 2) N 1 s( 0.00%)p 1.00( 89.95%)d 0.11( 10.05%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0621 0.9464 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3171 -0.0000 19. (0.00850) RY*( 3) N 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0571 0.0027 0.0000 0.0000 0.9984 0.0000 0.0000 20. (0.00467) RY*( 4) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 21. (0.00358) RY*( 5) N 1 s( 0.00%)p 1.00( 10.20%)d 8.80( 89.80%) -0.0000 0.0000 0.0000 -0.0000 0.0195 0.3188 -0.0000 -0.0000 0.0000 0.0000 0.9476 0.0000 0.0000 0.0000 -0.0000 22. (0.00358) RY*( 6) N 1 s( 0.00%)p 1.00( 10.20%)d 8.80( 89.80%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0195 0.3188 0.0000 0.0000 0.0000 0.0000 0.0000 0.9476 0.0000 23. (0.00176) RY*( 7) N 1 s( 87.05%)p 0.00( 0.00%)d 0.15( 12.95%) 0.0000 -0.0089 0.9330 -0.0029 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3598 24. (0.00003) RY*( 8) N 1 s( 63.44%)p 0.00( 0.00%)d 0.58( 36.56%) 25. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(10) N 1 s( 49.54%)p 0.00( 0.00%)d 1.02( 50.46%) 27. (0.00182) RY*( 1) O 2 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.9783 0.0000 0.0000 0.2067 0.0000 0.0000 28. (0.00155) RY*( 2) O 2 s( 65.65%)p 0.40( 26.36%)d 0.12( 7.99%) 0.0000 0.0104 0.7790 0.2226 0.0000 0.0000 -0.0313 -0.5125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2826 -0.0040 29. (0.00100) RY*( 3) O 2 s( 0.00%)p 1.00( 92.99%)d 0.08( 7.01%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.9643 0.0000 0.0000 0.0000 0.0000 0.2648 0.0000 0.0000 0.0000 0.0000 30. (0.00007) RY*( 4) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00004) RY*( 5) O 2 s( 4.08%)p 6.51( 26.54%)d17.03( 69.38%) 32. (0.00002) RY*( 6) O 2 s( 33.05%)p 1.32( 43.78%)d 0.70( 23.17%) 33. (0.00001) RY*( 7) O 2 s( 95.87%)p 0.02( 1.97%)d 0.02( 2.16%) 34. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 4.45%)d21.47( 95.55%) 35. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 36. (0.00000) RY*(10) O 2 s( 1.22%)p 1.33( 1.62%)d79.81( 97.16%) 37. (0.00186) RY*( 1) O 3 s( 0.00%)p 1.00( 95.43%)d 0.05( 4.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.9768 0.0000 -0.2054 -0.0591 0.0000 0.0000 38. (0.00155) RY*( 2) O 3 s( 65.65%)p 0.40( 26.36%)d 0.12( 7.99%) 0.0000 0.0104 0.7790 0.2226 0.0271 0.4438 0.0156 0.2562 0.0000 0.0000 0.2448 0.0000 0.0000 0.1413 -0.0040 39. (0.00100) RY*( 3) O 3 s( 0.00%)p 1.00( 92.99%)d 0.08( 7.01%) 0.0000 -0.0000 0.0000 0.0000 -0.0020 -0.4822 0.0035 0.8351 0.0000 0.0000 -0.1324 0.0000 0.0000 0.2293 0.0000 40. (0.00009) RY*( 4) O 3 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 41. (0.00004) RY*( 5) O 3 s( 4.08%)p 6.51( 26.54%)d17.03( 69.38%) 42. (0.00002) RY*( 6) O 3 s( 33.05%)p 1.32( 43.78%)d 0.70( 23.17%) 43. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 4.45%)d21.47( 95.55%) 44. (0.00001) RY*( 8) O 3 s( 95.92%)p 0.02( 2.03%)d 0.02( 2.05%) 45. (0.00001) RY*( 9) O 3 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 46. (0.00000) RY*(10) O 3 s( 1.17%)p 1.33( 1.56%)d82.96( 97.27%) 47. (0.00186) RY*( 1) O 4 s( 0.00%)p 1.00( 95.43%)d 0.05( 4.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.9768 0.0000 0.2054 -0.0591 0.0000 0.0000 48. (0.00155) RY*( 2) O 4 s( 65.65%)p 0.40( 26.36%)d 0.12( 7.99%) 0.0000 0.0104 0.7790 0.2226 -0.0271 -0.4438 0.0156 0.2562 0.0000 0.0000 -0.2448 0.0000 0.0000 0.1413 -0.0040 49. (0.00100) RY*( 3) O 4 s( 0.00%)p 1.00( 92.99%)d 0.08( 7.01%) 0.0000 -0.0000 0.0000 0.0000 0.0020 0.4822 0.0035 0.8351 0.0000 0.0000 0.1324 0.0000 0.0000 0.2293 0.0000 50. (0.00009) RY*( 4) O 4 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 51. (0.00004) RY*( 5) O 4 s( 4.08%)p 6.51( 26.54%)d17.03( 69.38%) 52. (0.00002) RY*( 6) O 4 s( 33.05%)p 1.32( 43.78%)d 0.70( 23.17%) 53. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 4.45%)d21.47( 95.55%) 54. (0.00001) RY*( 8) O 4 s( 95.92%)p 0.02( 2.03%)d 0.02( 2.05%) 55. (0.00001) RY*( 9) O 4 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 56. (0.00000) RY*(10) O 4 s( 1.17%)p 1.33( 1.56%)d82.96( 97.27%) 57. (0.08365) BD*( 1) N 1 - O 2 ( 51.26%) 0.7159* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 -0.0000 -0.0000 0.8148 0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0093 ( 48.74%) -0.6982* O 2 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 0.0000 0.0000 -0.8761 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0160 58. (0.77741) BD*( 2) N 1 - O 2 ( 67.64%) 0.8224* N 1 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 0.9972 -0.0473 0.0000 0.0000 0.0572 0.0000 0.0000 ( 32.36%) -0.5689* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0062 0.0000 0.0000 -0.0423 0.0000 0.0000 59. (0.08365) BD*( 1) N 1 - O 3 ( 51.26%) 0.7159* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 -0.7056 -0.0373 -0.4074 -0.0215 0.0000 0.0000 0.0270 0.0000 0.0000 0.0156 -0.0093 ( 48.74%) -0.6982* O 3 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 0.7587 -0.0199 0.4380 -0.0115 0.0000 0.0000 0.0296 0.0000 0.0000 0.0171 -0.0160 60. (0.08365) BD*( 1) N 1 - O 4 ( 51.26%) 0.7159* N 1 s( 33.32%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5773 0.0019 -0.0000 0.7056 0.0373 -0.4074 -0.0215 0.0000 0.0000 -0.0270 0.0000 0.0000 0.0156 -0.0093 ( 48.74%) -0.6982* O 4 s( 23.05%)p 3.33( 76.81%)d 0.01( 0.14%) 0.0000 0.4784 -0.0402 0.0043 -0.7587 0.0199 0.4380 -0.0115 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0171 -0.0160 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 ======================================================================================== 2. BD ( 2) N 1 - O 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD*( 1) O 3 - O 4 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) O 3 - O 4 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 12. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) O 3 -- -- 90.0 120.0 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 60.0 -- -- -- -- 58. BD*( 2) N 1 - O 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 18. RY*( 2) N 1 0.75 1.99 0.035 2. BD ( 2) N 1 - O 2 / 6. BD ( 1) O 3 - O 4 24.34 0.17 0.092 2. BD ( 2) N 1 - O 2 / 37. RY*( 1) O 3 1.02 1.40 0.034 2. BD ( 2) N 1 - O 2 / 47. RY*( 1) O 4 1.02 1.40 0.034 2. BD ( 2) N 1 - O 2 / 58. BD*( 2) N 1 - O 2 14.30 0.27 0.071 3. BD ( 1) N 1 - O 3 / 17. RY ( 1) N 1 0.56 1.99 0.030 4. BD ( 1) N 1 - O 4 / 17. RY ( 1) N 1 0.56 1.99 0.030 5. BD*( 1) O 3 - O 4 / 20. RY*( 4) N 1 6.55 2.26 0.109 6. BD ( 1) O 3 - O 4 / 19. RY*( 3) N 1 1.85 2.21 0.073 6. BD ( 1) O 3 - O 4 / 58. BD*( 2) N 1 - O 2 414.36 0.10 0.181 8. CR ( 1) O 2 / 18. RY*( 2) N 1 3.85 19.92 0.249 8. CR ( 1) O 2 / 59. BD*( 1) N 1 - O 3 0.71 19.32 0.107 8. CR ( 1) O 2 / 60. BD*( 1) N 1 - O 4 0.71 19.32 0.107 9. CR ( 1) O 3 / 17. RY ( 1) N 1 2.89 19.92 0.215 9. CR ( 1) O 3 / 18. RY*( 2) N 1 0.96 19.92 0.124 9. CR ( 1) O 3 / 57. BD*( 1) N 1 - O 2 0.71 19.32 0.107 9. CR ( 1) O 3 / 60. BD*( 1) N 1 - O 4 0.71 19.32 0.107 10. CR ( 1) O 4 / 17. RY ( 1) N 1 2.89 19.92 0.215 10. CR ( 1) O 4 / 18. RY*( 2) N 1 0.96 19.92 0.124 10. CR ( 1) O 4 / 57. BD*( 1) N 1 - O 2 0.71 19.32 0.107 10. CR ( 1) O 4 / 59. BD*( 1) N 1 - O 3 0.71 19.32 0.107 11. LP ( 1) O 2 / 18. RY*( 2) N 1 6.88 1.76 0.098 11. LP ( 1) O 2 / 22. RY*( 6) N 1 1.06 3.10 0.051 11. LP ( 1) O 2 / 23. RY*( 7) N 1 1.45 3.93 0.068 11. LP ( 1) O 2 / 59. BD*( 1) N 1 - O 3 2.41 1.16 0.048 11. LP ( 1) O 2 / 60. BD*( 1) N 1 - O 4 2.41 1.16 0.048 12. LP ( 2) O 2 / 17. RY ( 1) N 1 2.62 1.24 0.052 12. LP ( 2) O 2 / 21. RY*( 5) N 1 1.84 2.57 0.063 12. LP ( 2) O 2 / 59. BD*( 1) N 1 - O 3 16.28 0.64 0.091 12. LP ( 2) O 2 / 60. BD*( 1) N 1 - O 4 16.28 0.64 0.091 13. LP ( 1) O 3 / 17. RY ( 1) N 1 5.16 1.76 0.085 13. LP ( 1) O 3 / 18. RY*( 2) N 1 1.72 1.76 0.049 13. LP ( 1) O 3 / 21. RY*( 5) N 1 0.79 3.10 0.044 13. LP ( 1) O 3 / 23. RY*( 7) N 1 1.45 3.93 0.068 13. LP ( 1) O 3 / 57. BD*( 1) N 1 - O 2 2.41 1.16 0.048 13. LP ( 1) O 3 / 60. BD*( 1) N 1 - O 4 2.41 1.16 0.048 14. LP ( 2) O 3 / 17. RY ( 1) N 1 0.66 1.24 0.026 14. LP ( 2) O 3 / 18. RY*( 2) N 1 1.97 1.24 0.045 14. LP ( 2) O 3 / 22. RY*( 6) N 1 1.38 2.57 0.054 14. LP ( 2) O 3 / 57. BD*( 1) N 1 - O 2 16.28 0.64 0.091 14. LP ( 2) O 3 / 60. BD*( 1) N 1 - O 4 16.28 0.64 0.091 15. LP ( 1) O 4 / 17. RY ( 1) N 1 5.16 1.76 0.085 15. LP ( 1) O 4 / 18. RY*( 2) N 1 1.72 1.76 0.049 15. LP ( 1) O 4 / 21. RY*( 5) N 1 0.79 3.10 0.044 15. LP ( 1) O 4 / 23. RY*( 7) N 1 1.45 3.93 0.068 15. LP ( 1) O 4 / 57. BD*( 1) N 1 - O 2 2.41 1.16 0.048 15. LP ( 1) O 4 / 59. BD*( 1) N 1 - O 3 2.41 1.16 0.048 16. LP ( 2) O 4 / 17. RY ( 1) N 1 0.66 1.24 0.026 16. LP ( 2) O 4 / 18. RY*( 2) N 1 1.97 1.24 0.045 16. LP ( 2) O 4 / 22. RY*( 6) N 1 1.38 2.57 0.054 16. LP ( 2) O 4 / 57. BD*( 1) N 1 - O 2 16.28 0.64 0.091 16. LP ( 2) O 4 / 59. BD*( 1) N 1 - O 3 16.28 0.64 0.091 17. RY ( 1) N 1 / 21. RY*( 5) N 1 2.19 1.33 0.451 58. BD*( 2) N 1 - O 2 / 19. RY*( 3) N 1 5.56 2.12 0.154 58. BD*( 2) N 1 - O 2 / 27. RY*( 1) O 2 3.06 1.13 0.084 58. BD*( 2) N 1 - O 2 / 34. RY*( 8) O 2 1.18 2.19 0.073 58. BD*( 2) N 1 - O 2 / 37. RY*( 1) O 3 1.32 1.13 0.055 58. BD*( 2) N 1 - O 2 / 47. RY*( 1) O 4 1.32 1.13 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO3) 1. BD ( 1) N 1 - O 2 1.99808 -0.78164 18(g) 2. BD ( 2) N 1 - O 2 1.99792 -0.17800 6(v),58(g),37(v),47(v) 3. BD ( 1) N 1 - O 3 1.99808 -0.78164 17(g) 4. BD ( 1) N 1 - O 4 1.99808 -0.78164 17(g) 5. BD*( 1) O 3 - O 4 1.99526 -0.04467 20(v) 6. BD ( 1) O 3 - O 4 1.21046 -0.00578 58(v),19(v) 7. CR ( 1) N 1 1.99986 -14.21702 8. CR ( 1) O 2 1.99982 -18.71160 18(v),59(v),60(v) 9. CR ( 1) O 3 1.99982 -18.71160 17(v),18(v),57(v),60(v) 10. CR ( 1) O 4 1.99982 -18.71160 17(v),18(v),57(v),59(v) 11. LP ( 1) O 2 1.98306 -0.55362 18(v),59(v),60(v),23(v) 22(v) 12. LP ( 2) O 2 1.91696 -0.03083 59(v),60(v),17(v),21(v) 13. LP ( 1) O 3 1.98306 -0.55362 17(v),57(v),60(v),18(v) 23(v),21(v) 14. LP ( 2) O 3 1.91696 -0.03083 57(v),60(v),18(v),22(v) 17(v) 15. LP ( 1) O 4 1.98306 -0.55362 17(v),57(v),59(v),18(v) 23(v),21(v) 16. LP ( 2) O 4 1.91696 -0.03083 57(v),59(v),18(v),22(v) 17(v) 17. RY ( 1) N 1 0.01930 1.21114 18. RY*( 2) N 1 0.01930 1.21114 19. RY*( 3) N 1 0.00850 2.20919 20. RY*( 4) N 1 0.00467 2.21666 21. RY*( 5) N 1 0.00358 2.54238 22. RY*( 6) N 1 0.00358 2.54238 23. RY*( 7) N 1 0.00176 3.38016 24. RY*( 8) N 1 0.00003 1.43035 25. RY*( 9) N 1 0.00000 0.93251 26. RY*( 10) N 1 0.00000 2.38892 27. RY*( 1) O 2 0.00182 1.22279 28. RY*( 2) O 2 0.00155 1.91083 29. RY*( 3) O 2 0.00100 1.29957 30. RY*( 4) O 2 0.00007 2.05888 31. RY*( 5) O 2 0.00004 2.31879 32. RY*( 6) O 2 0.00002 1.58851 33. RY*( 7) O 2 0.00001 3.36402 34. RY*( 8) O 2 0.00000 2.28695 35. RY*( 9) O 2 0.00001 2.56885 36. RY*( 10) O 2 0.00000 2.38887 37. RY*( 1) O 3 0.00186 1.22650 38. RY*( 2) O 3 0.00155 1.91083 39. RY*( 3) O 3 0.00100 1.29957 40. RY*( 4) O 3 0.00009 2.05663 41. RY*( 5) O 3 0.00004 2.31879 42. RY*( 6) O 3 0.00002 1.58851 43. RY*( 7) O 3 0.00000 2.28695 44. RY*( 8) O 3 0.00001 3.37303 45. RY*( 9) O 3 0.00001 2.56885 46. RY*( 10) O 3 0.00000 2.37986 47. RY*( 1) O 4 0.00186 1.22650 48. RY*( 2) O 4 0.00155 1.91083 49. RY*( 3) O 4 0.00100 1.29957 50. RY*( 4) O 4 0.00009 2.05663 51. RY*( 5) O 4 0.00004 2.31879 52. RY*( 6) O 4 0.00002 1.58851 53. RY*( 7) O 4 0.00000 2.28695 54. RY*( 8) O 4 0.00001 3.37303 55. RY*( 9) O 4 0.00001 2.56885 56. RY*( 10) O 4 0.00000 2.37986 57. BD*( 1) N 1 - O 2 0.08365 0.61090 58. BD*( 2) N 1 - O 2 0.77741 0.09318 6(v),19(g),27(g),37(v),47(v) 34(g) 59. BD*( 1) N 1 - O 3 0.08365 0.61090 60. BD*( 1) N 1 - O 4 0.08365 0.61090 ------------------------------- Total Lewis 28.90199 ( 90.3187%) Valence non-Lewis 3.02362 ( 9.4488%) Rydberg non-Lewis 0.07439 ( 0.2325%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\N1O3(1-)\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\O3N(-1)\\-1,1\N\O,1,1.264314\O,1,1.264313963,2,120.000001\O,1,1.2643 13963,2,120.000001,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=- 280.3358674\RMSD=2.709e-09\Dipole=0.,0.,0.\Quadrupole=-1.8188514,3.637 7028,-1.8188514,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:21:28 2020.