Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/193531/Gau-19661.inp" -scrdir="/scratch/webmo-13362/193531/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19662. 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 20-Nov-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 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 1.2644 B2 1.2644 B3 1.2644 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 1.264398 3 8 0 1.095001 0.000000 -0.632199 4 8 0 -1.095001 0.000000 -0.632199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264398 0.000000 3 O 1.264398 2.190002 0.000000 4 O 1.264398 2.190002 2.190002 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 1.264398 0.000000 3 8 0 1.095001 -0.632199 0.000000 4 8 0 -1.095001 -0.632199 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1757823 13.1757823 6.5878911 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 116.7051252788 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 60 RedAO= T EigKep= 5.06D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (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=2592637. 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) = -280.335878838 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -- -18.90590 -18.90590 -18.90588 -14.34786 -0.97866 Alpha occ. eigenvalues -- -0.76476 -0.76476 -0.35522 -0.28630 -0.26303 Alpha occ. eigenvalues -- -0.26303 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00044 Alpha virt. eigenvalues -- 0.21692 0.43128 0.58433 0.58433 0.86036 Alpha virt. eigenvalues -- 0.90728 0.90728 0.90889 1.07075 1.10123 Alpha virt. eigenvalues -- 1.10123 1.17452 1.17452 1.21829 1.21829 Alpha virt. eigenvalues -- 1.25299 1.30357 1.35008 1.61783 1.61783 Alpha virt. eigenvalues -- 1.73822 1.73822 2.03502 2.03502 2.05460 Alpha virt. eigenvalues -- 2.05460 2.07366 2.09412 2.28149 2.29397 Alpha virt. eigenvalues -- 2.29397 2.42890 2.51299 2.87119 2.87119 Alpha virt. eigenvalues -- 3.03675 3.03675 3.05509 3.26142 3.26142 Alpha virt. eigenvalues -- 3.58275 4.02646 4.02646 4.04793 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -18.90590 -18.90590 -18.90588 -14.34786 -0.97866 1 1 N 1S 0.00000 0.00000 0.00014 0.99292 -0.16549 2 2S 0.00000 0.00000 0.00095 0.03405 0.37395 3 2PX 0.00030 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00369 0.00283 0.18554 7 3PX -0.00296 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00296 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00050 -0.00009 -0.00787 0.00626 11 4YY 0.00000 -0.00050 -0.00009 -0.00787 0.00626 12 4ZZ 0.00000 0.00000 0.00032 -0.00792 -0.01840 13 4XY 0.00058 0.00000 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 0.00000 0.81066 0.57327 -0.00001 -0.08549 17 2S 0.00000 0.02118 0.01521 0.00024 0.19281 18 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00098 -0.00064 -0.00024 -0.10548 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00992 0.00577 -0.00034 0.12886 22 3PX 0.00028 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00122 -0.00038 -0.00007 -0.03191 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00637 -0.00439 0.00008 -0.00464 26 4YY 0.00000 -0.00600 -0.00428 0.00004 0.02088 27 4ZZ 0.00000 -0.00642 -0.00435 0.00009 -0.00207 28 4XY 0.00011 0.00000 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 0.70205 -0.40533 0.57327 -0.00001 -0.08549 32 2S 0.01835 -0.01059 0.01521 0.00024 0.19281 33 2PX -0.00074 0.00041 -0.00056 -0.00020 -0.09135 34 2PY 0.00041 -0.00027 0.00032 0.00012 0.05274 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00859 -0.00496 0.00577 -0.00034 0.12886 37 3PX -0.00085 0.00065 -0.00033 -0.00006 -0.02764 38 3PY 0.00065 -0.00009 0.00019 0.00003 0.01596 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00523 0.00311 -0.00431 0.00005 0.01450 41 4YY -0.00547 0.00307 -0.00436 0.00007 0.00174 42 4ZZ -0.00556 0.00321 -0.00435 0.00009 -0.00207 43 4XY -0.00013 0.00014 -0.00005 0.00002 -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 -0.70205 -0.40533 0.57327 -0.00001 -0.08549 47 2S -0.01835 -0.01059 0.01521 0.00024 0.19281 48 2PX -0.00074 -0.00041 0.00056 0.00020 0.09135 49 2PY -0.00041 -0.00027 0.00032 0.00012 0.05274 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00859 -0.00496 0.00577 -0.00034 0.12886 52 3PX -0.00085 -0.00065 0.00033 0.00006 0.02764 53 3PY -0.00065 -0.00009 0.00019 0.00003 0.01596 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00523 0.00311 -0.00431 0.00005 0.01450 56 4YY 0.00547 0.00307 -0.00436 0.00007 0.00174 57 4ZZ 0.00556 0.00321 -0.00435 0.00009 -0.00207 58 4XY -0.00013 -0.00014 0.00005 -0.00002 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 -- -0.76476 -0.76476 -0.35522 -0.28630 -0.26303 1 1 N 1S 0.00000 0.00000 0.12146 0.00000 0.00000 2 2S 0.00000 0.00000 -0.31909 0.00000 0.00000 3 2PX 0.00000 0.31328 0.00000 0.00000 0.38733 4 2PY 0.31328 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49481 0.00000 6 3S 0.00000 0.00000 -0.33735 0.00000 0.00000 7 3PX 0.00000 0.00804 0.00000 0.00000 0.11911 8 3PY 0.00804 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25357 0.00000 10 4XX -0.02484 0.00000 0.01211 0.00000 0.00000 11 4YY 0.02484 0.00000 0.01211 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00118 0.00000 0.00000 13 4XY 0.00000 -0.02868 0.00000 0.00000 0.00910 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 -0.16657 0.00000 -0.10170 0.00000 0.00000 17 2S 0.36364 0.00000 0.21122 0.00000 0.00000 18 2PX 0.00000 0.03339 0.00000 0.00000 0.16433 19 2PY -0.12599 0.00000 0.19368 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 21 3S 0.38010 0.00000 0.37726 0.00000 0.00000 22 3PX 0.00000 0.02070 0.00000 0.00000 0.09632 23 3PY -0.06280 0.00000 0.08864 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.12452 0.00000 25 4XX -0.01123 0.00000 -0.00459 0.00000 0.00000 26 4YY 0.01094 0.00000 -0.02748 0.00000 0.00000 27 4ZZ -0.00898 0.00000 -0.00408 0.00000 0.00000 28 4XY 0.00000 -0.00966 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 -0.02279 0.00000 31 3 O 1S 0.08329 -0.14426 -0.10170 0.00000 0.08129 32 2S -0.18182 0.31492 0.21122 0.00000 -0.16527 33 2PX 0.06902 -0.08614 0.16773 0.00000 -0.21748 34 2PY -0.00645 0.06902 -0.09684 0.00000 0.22044 35 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 36 3S -0.19005 0.32918 0.37726 0.00000 -0.32174 37 3PX 0.03616 -0.04192 0.07677 0.00000 -0.11815 38 3PY -0.00017 0.03616 -0.04432 0.00000 0.12382 39 3PZ 0.00000 0.00000 0.00000 0.12452 0.00000 40 4XX -0.00898 0.00105 -0.02176 0.00000 0.01476 41 4YY 0.00912 -0.00130 -0.01031 0.00000 0.01534 42 4ZZ 0.00449 -0.00778 -0.00408 0.00000 0.00054 43 4XY 0.00136 -0.01201 0.01144 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 0.08329 0.14426 -0.10170 0.00000 -0.08129 47 2S -0.18182 -0.31492 0.21122 0.00000 0.16527 48 2PX -0.06902 -0.08614 -0.16773 0.00000 -0.21748 49 2PY -0.00645 -0.06902 -0.09684 0.00000 -0.22044 50 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 51 3S -0.19005 -0.32918 0.37726 0.00000 0.32174 52 3PX -0.03616 -0.04192 -0.07677 0.00000 -0.11815 53 3PY -0.00017 -0.03616 -0.04432 0.00000 -0.12382 54 3PZ 0.00000 0.00000 0.00000 0.12452 0.00000 55 4XX -0.00898 -0.00105 -0.02176 0.00000 -0.01476 56 4YY 0.00912 0.00130 -0.01031 0.00000 -0.01534 57 4ZZ 0.00449 0.00778 -0.00408 0.00000 -0.00054 58 4XY -0.00136 -0.01201 -0.01144 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 -- -0.26303 -0.06821 -0.06821 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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 -0.00983 0.00000 0.00000 -0.00069 52 3PX -0.00983 -0.04440 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 0.50281 48 2PX 0.00000 0.00000 0.56631 49 2PY 0.00000 0.00000 0.00000 0.74689 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.66811 51 3S -0.04558 0.48013 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 0.26067 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 0.88439 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 0.84315 3 2PX 0.80444 4 2PY 0.80444 5 2PZ 0.73542 6 3S 0.40758 7 3PX 0.09073 8 3PY 0.09073 9 3PZ 0.41072 10 4XX 0.03200 11 4YY 0.03200 12 4ZZ -0.02079 13 4XY 0.05915 14 4XZ 0.02900 15 4YZ 0.02900 16 2 O 1S 1.99286 17 2S 0.90499 18 2PX 1.15596 19 2PY 0.74952 20 2PZ 0.94523 21 3S 1.06467 22 3PX 0.73191 23 3PY 0.36545 24 3PZ 0.64414 25 4XX -0.01812 26 4YY 0.01470 27 4ZZ -0.01296 28 4XY 0.00590 29 4XZ 0.00017 30 4YZ 0.00907 31 3 O 1S 1.99286 32 2S 0.90499 33 2PX 0.85113 34 2PY 1.05435 35 2PZ 0.94523 36 3S 1.06467 37 3PX 0.45706 38 3PY 0.64030 39 3PZ 0.64414 40 4XX 0.00382 41 4YY -0.01259 42 4ZZ -0.01296 43 4XY 0.01126 44 4XZ 0.00685 45 4YZ 0.00240 46 4 O 1S 1.99286 47 2S 0.90499 48 2PX 0.85113 49 2PY 1.05435 50 2PZ 0.94523 51 3S 1.06467 52 3PX 0.45706 53 3PY 0.64030 54 3PZ 0.64414 55 4XX 0.00382 56 4YY -0.01259 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 5.412972 0.308840 0.308840 0.308840 2 O 0.308840 8.466931 -0.111134 -0.111134 3 O 0.308840 -0.111134 8.466931 -0.111134 4 O 0.308840 -0.111134 -0.111134 8.466931 Mulliken charges: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 Electronic spatial extent (au): = 195.4801 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= -28.6578 YY= -28.6578 ZZ= -21.3185 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= -105.8952 YYYY= -105.8952 ZZZZ= -15.1674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.2984 XXZZ= -19.1026 YYZZ= -19.1026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.167051252788D+02 E-N=-9.032205091533D+02 KE= 2.781835236588D+02 Symmetry A1 KE= 1.863422910727D+02 Symmetry A2 KE= 4.754990389165D+00 Symmetry B1 KE= 7.877532677990D+01 Symmetry B2 KE= 8.310915417085D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -18.905899 29.032095 2 (E')--O -18.905899 29.032095 3 (A1')--O -18.905876 29.034550 4 (A1')--O -14.347865 21.969839 5 (A1')--O -0.978665 2.443309 6 (E')--O -0.764761 2.794325 7 (E')--O -0.764761 2.794325 8 (A1')--O -0.355218 3.024983 9 (A2")--O -0.286298 1.777963 10 (E')--O -0.263034 2.505207 11 (E')--O -0.263034 2.505207 12 (E')--O -0.068209 2.366839 13 (E')--O -0.068209 2.366839 14 (E")--O -0.049953 2.377495 15 (E")--O -0.049953 2.377495 16 (A2')--O 0.000436 2.689198 17 (A2")--V 0.216916 2.898820 18 (A1')--V 0.431280 3.785581 19 (E')--V 0.584334 3.641338 20 (E')--V 0.584334 3.641338 21 (A1')--V 0.860359 2.016969 22 (E')--V 0.907283 2.532982 23 (E')--V 0.907283 2.532982 24 (A2")--V 0.908887 2.726495 25 (A1')--V 1.070754 2.698366 26 (E')--V 1.101230 3.366445 27 (E')--V 1.101230 3.366445 28 (E")--V 1.174520 3.544352 29 (E")--V 1.174520 3.544352 30 (E')--V 1.218286 2.625687 31 (E')--V 1.218286 2.625687 32 (A2")--V 1.252992 3.201801 33 (A2')--V 1.303574 3.410805 34 (A1')--V 1.350077 2.222517 35 (E")--V 1.617833 2.590463 36 (E")--V 1.617833 2.590463 37 (E')--V 1.738223 2.892339 38 (E')--V 1.738223 2.892339 39 (E')--V 2.035021 2.885121 40 (E')--V 2.035021 2.885121 41 (E")--V 2.054599 2.864069 42 (E")--V 2.054599 2.864069 43 (A1")--V 2.073656 2.840078 44 (A1')--V 2.094120 2.891366 45 (A2')--V 2.281490 3.313495 46 (E')--V 2.293967 3.757508 47 (E')--V 2.293967 3.757508 48 (A2")--V 2.428902 3.425481 49 (A1')--V 2.512994 3.841306 50 (E")--V 2.871185 3.893007 51 (E")--V 2.871185 3.893007 52 (E')--V 3.036747 5.191383 53 (E')--V 3.036747 5.191383 54 (A1')--V 3.055087 4.823289 55 (E')--V 3.261421 4.782133 56 (E')--V 3.261421 4.782133 57 (A1')--V 3.582754 9.332008 58 (E')--V 4.026461 10.165764 59 (E')--V 4.026461 10.165764 60 (A1')--V 4.047929 9.577806 Total kinetic energy from orbitals= 2.781835236588D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/193531/Gau-19662.EIn" output file "/scratch/webmo-13362/193531/Gau-19662.EOu" message file "/scratch/webmo-13362/193531/Gau-19662.EMs" fchk file "/scratch/webmo-13362/193531/Gau-19662.EFC" mat. el file "/scratch/webmo-13362/193531/Gau-19662.EUF" Writing Wrt12E file "/scratch/webmo-13362/193531/Gau-19662.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1830 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: O3N(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.34783 2 N 1 s Val( 2s) 1.05212 -0.19646 3 N 1 s Ryd( 3s) 0.00145 3.21609 4 N 1 s Ryd( 4s) 0.00000 1.51016 5 N 1 px Val( 2p) 0.99905 0.03407 6 N 1 px Ryd( 3p) 0.01701 1.09610 7 N 1 py Val( 2p) 0.99905 0.03407 8 N 1 py Ryd( 3p) 0.01701 1.09610 9 N 1 pz Val( 2p) 1.17392 -0.06520 10 N 1 pz Ryd( 3p) 0.00269 0.92690 11 N 1 dxy Ryd( 3d) 0.00610 2.69468 12 N 1 dxz Ryd( 3d) 0.00431 2.19919 13 N 1 dyz Ryd( 3d) 0.00431 2.19919 14 N 1 dx2y2 Ryd( 3d) 0.00610 2.69468 15 N 1 dz2 Ryd( 3d) 0.00051 2.48290 16 O 2 s Cor( 1s) 2.00000 -18.90581 17 O 2 s Val( 2s) 1.77427 -0.48069 18 O 2 s Ryd( 3s) 0.00150 1.76080 19 O 2 s Ryd( 4s) 0.00004 3.55916 20 O 2 px Val( 2p) 1.91468 -0.02950 21 O 2 px Ryd( 3p) 0.00087 1.28065 22 O 2 py Val( 2p) 1.26932 0.00919 23 O 2 py Ryd( 3p) 0.00050 1.37538 24 O 2 pz Val( 2p) 1.60080 -0.02452 25 O 2 pz Ryd( 3p) 0.00129 1.20541 26 O 2 dxy Ryd( 3d) 0.00232 2.51128 27 O 2 dxz Ryd( 3d) 0.00005 2.05925 28 O 2 dyz Ryd( 3d) 0.00279 2.31697 29 O 2 dx2y2 Ryd( 3d) 0.00292 2.67582 30 O 2 dz2 Ryd( 3d) 0.00078 2.27400 31 O 3 s Cor( 1s) 2.00000 -18.90581 32 O 3 s Val( 2s) 1.77427 -0.48069 33 O 3 s Ryd( 3s) 0.00150 1.76080 34 O 3 s Ryd( 4s) 0.00004 3.55916 35 O 3 px Val( 2p) 1.43066 -0.00048 36 O 3 px Ryd( 3p) 0.00059 1.35169 37 O 3 py Val( 2p) 1.75334 -0.01983 38 O 3 py Ryd( 3p) 0.00078 1.30433 39 O 3 pz Val( 2p) 1.60080 -0.02452 40 O 3 pz Ryd( 3p) 0.00129 1.20541 41 O 3 dxy Ryd( 3d) 0.00277 2.63468 42 O 3 dxz Ryd( 3d) 0.00210 2.25254 43 O 3 dyz Ryd( 3d) 0.00074 2.12368 44 O 3 dx2y2 Ryd( 3d) 0.00247 2.55241 45 O 3 dz2 Ryd( 3d) 0.00078 2.27400 46 O 4 s Cor( 1s) 2.00000 -18.90581 47 O 4 s Val( 2s) 1.77427 -0.48069 48 O 4 s Ryd( 3s) 0.00150 1.76080 49 O 4 s Ryd( 4s) 0.00004 3.55916 50 O 4 px Val( 2p) 1.43066 -0.00048 51 O 4 px Ryd( 3p) 0.00059 1.35169 52 O 4 py Val( 2p) 1.75334 -0.01983 53 O 4 py Ryd( 3p) 0.00078 1.30433 54 O 4 pz Val( 2p) 1.60080 -0.02452 55 O 4 pz Ryd( 3p) 0.00129 1.20541 56 O 4 dxy Ryd( 3d) 0.00277 2.63468 57 O 4 dxz Ryd( 3d) 0.00210 2.25254 58 O 4 dyz Ryd( 3d) 0.00074 2.12368 59 O 4 dx2y2 Ryd( 3d) 0.00247 2.55241 60 O 4 dz2 Ryd( 3d) 0.00078 2.27400 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.71638 2.00000 4.22415 0.05948 6.28362 O 2 -0.57213 2.00000 6.55906 0.01306 8.57213 O 3 -0.57213 2.00000 6.55906 0.01306 8.57213 O 4 -0.57213 2.00000 6.55906 0.01306 8.57213 ==================================================================== * Total * -1.00000 8.00000 23.90134 0.09867 32.00000 Natural Population --------------------------------------------------------- Core 8.00000 ( 99.9999% of 8) Valence 23.90134 ( 99.5889% of 24) Natural Minimal Basis 31.90133 ( 99.6917% of 32) Natural Rydberg Basis 0.09867 ( 0.3083% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.05)2p( 3.17)3p( 0.04)3d( 0.02) O 2 [core]2s( 1.77)2p( 4.78)3d( 0.01) O 3 [core]2s( 1.77)2p( 4.78)3d( 0.01) O 4 [core]2s( 1.77)2p( 4.78)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 30.89869 1.10131 4 6 0 6 1 1 2 2 1.60 30.50466 1.49534 4 3 0 9 0 1 3 2 1.90 30.89869 1.10131 4 6 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 8.00000 (100.000% of 8) Valence Lewis 22.89869 ( 95.411% of 24) ================== ============================= Total Lewis 30.89869 ( 96.558% of 32) ----------------------------------------------------- Valence non-Lewis 1.03147 ( 3.223% of 32) Rydberg non-Lewis 0.06984 ( 0.218% of 32) ================== ============================= Total non-Lewis 1.10131 ( 3.442% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98337) LP ( 1) O 2 s( 77.29%)p 0.29( 22.70%)d 0.00( 0.01%) 0.0000 0.8791 0.0089 0.0007 0.0000 0.0000 0.4765 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0063 6. (1.91682) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 0.0000 7. (1.98337) LP ( 1) O 3 s( 77.29%)p 0.29( 22.70%)d 0.00( 0.01%) 0.0000 0.8791 0.0089 0.0007 0.4126 0.0014 -0.2382 -0.0008 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0040 0.0063 8. (1.91682) LP ( 2) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0018 0.8655 0.0032 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0287 0.0000 9. (1.98337) LP ( 1) O 4 s( 77.29%)p 0.29( 22.70%)d 0.00( 0.01%) 0.0000 0.8791 0.0089 0.0007 -0.4126 -0.0014 -0.2382 -0.0008 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 0.0063 10. (1.91682) LP ( 2) O 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0018 0.8655 0.0032 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0287 0.0000 11. (1.99812) BD ( 1) N 1- O 2 ( 32.37%) 0.5690* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0477 0.0000 0.0000 0.0549 0.0000 0.0000 ( 67.63%) 0.8224* O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0080 0.0000 0.0000 -0.0446 0.0000 0.0000 12. (1.99789) BD ( 2) N 1- O 2 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.0000 0.0000 0.8148 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0099 ( 51.26%) 0.7160* O 2 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 0.0000 0.0000 -0.8767 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0253 13. (1.99789) BD ( 1) N 1- O 3 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.7056 0.0369 -0.4074 -0.0213 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0160 -0.0099 ( 51.26%) 0.7160* O 3 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 -0.7592 0.0166 0.4383 -0.0096 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0252 -0.0253 14. (1.99789) BD ( 1) N 1- O 4 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 -0.7056 -0.0369 -0.4074 -0.0213 0.0000 0.0000 0.0276 0.0000 0.0000 0.0160 -0.0099 ( 51.26%) 0.7160* O 4 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 0.7592 -0.0166 0.4383 -0.0096 0.0000 0.0000 0.0436 0.0000 0.0000 0.0252 -0.0253 15. (1.99564) 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 0.9992 0.0169 0.0000 -0.0299 0.0215 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 -0.9992 -0.0169 0.0000 -0.0299 -0.0215 0.0000 0.0000 16. (1.21071) 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 0.9992 0.0169 0.0000 -0.0299 0.0215 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 -0.9992 -0.0169 0.0000 -0.0299 -0.0215 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 17. (0.77818) BD*( 1) N 1- O 2 ( 67.63%) 0.8224* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0477 0.0000 0.0000 0.0549 0.0000 0.0000 ( 32.37%) -0.5690* O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0080 0.0000 0.0000 -0.0446 0.0000 0.0000 18. (0.08443) BD*( 2) N 1- O 2 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.0000 0.0000 0.8148 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0099 ( 48.74%) -0.6981* O 2 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 0.0000 0.0000 -0.8767 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0253 19. (0.08443) BD*( 1) N 1- O 3 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.7056 0.0369 -0.4074 -0.0213 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0160 -0.0099 ( 48.74%) -0.6981* O 3 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 -0.7592 0.0166 0.4383 -0.0096 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0252 -0.0253 20. (0.08443) BD*( 1) N 1- O 4 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 -0.7056 -0.0369 -0.4074 -0.0213 0.0000 0.0000 0.0276 0.0000 0.0000 0.0160 -0.0099 ( 48.74%) -0.6981* O 4 s( 22.79%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4761 -0.0341 -0.0013 0.7592 -0.0166 0.4383 -0.0096 0.0000 0.0000 0.0436 0.0000 0.0000 0.0252 -0.0253 21. (0.01872) RY ( 1) N 1 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 0.0000 0.0000 0.0000 0.0000 -0.0629 0.9287 0.0000 0.0000 0.0000 0.0000 -0.3656 0.0000 0.0000 0.0000 0.0000 22. (0.01872) RY ( 2) N 1 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0629 0.9287 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3656 0.0000 23. (0.00783) RY ( 3) N 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0548 0.0026 0.0000 0.0000 0.9985 0.0000 0.0000 24. (0.00431) 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 25. (0.00408) RY ( 5) N 1 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.3534 -0.0047 -0.0998 0.0000 0.0000 0.8950 0.0000 0.0000 -0.2526 0.0000 26. (0.00408) RY ( 6) N 1 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0047 0.0998 0.0166 0.3534 0.0000 0.0000 0.2526 0.0000 0.0000 0.8950 0.0000 27. (0.00171) RY ( 7) N 1 s( 85.34%)p 0.00( 0.00%)d 0.17( 14.66%) 0.0000 -0.0094 0.9238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3829 28. (0.00000) RY ( 8) N 1 s( 98.94%)p 0.00( 0.00%)d 0.01( 1.06%) 29. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY (10) N 1 s( 15.75%)p 0.00( 0.00%)d 5.35( 84.25%) 31. (0.00165) RY ( 1) O 2 s( 0.00%)p 1.00( 90.77%)d 0.10( 9.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.9525 0.0000 0.0000 0.3038 0.0000 0.0000 32. (0.00101) RY ( 2) O 2 s( 0.00%)p 1.00( 82.80%)d 0.21( 17.20%) 0.0000 0.0000 0.0000 0.0000 0.0104 0.9099 0.0000 0.0000 0.0000 0.0000 0.4147 0.0000 0.0000 0.0000 0.0000 33. (0.00061) RY ( 3) O 2 s( 62.02%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7563 -0.2194 0.0000 0.0000 -0.0299 -0.5917 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1499 0.0796 34. (0.00005) RY ( 4) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00004) RY ( 5) O 2 s( 0.00%)p 1.00( 17.31%)d 4.78( 82.69%) 36. (0.00004) RY ( 6) O 2 s( 12.75%)p 0.25( 3.16%)d 6.60( 84.09%) 37. (0.00003) RY ( 7) O 2 s( 41.24%)p 0.65( 26.85%)d 0.77( 31.91%) 38. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 9.43%)d 9.61( 90.57%) 39. (0.00000) RY ( 9) O 2 s( 36.05%)p 0.01( 0.54%)d 1.76( 63.41%) 40. (0.00000) RY (10) O 2 s( 47.86%)p 0.73( 34.75%)d 0.36( 17.39%) 41. (0.00168) RY ( 1) O 3 s( 0.00%)p 1.00( 90.50%)d 0.11( 9.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9513 0.0000 0.2879 -0.1104 0.0000 0.0000 42. (0.00101) RY ( 2) O 3 s( 0.00%)p 1.00( 82.80%)d 0.21( 17.20%) 0.0000 0.0000 0.0000 0.0000 0.0052 0.4550 0.0090 0.7880 0.0000 0.0000 0.2073 0.0000 0.0000 0.3591 0.0000 43. (0.00061) RY ( 3) O 3 s( 62.02%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7563 -0.2194 -0.0259 -0.5124 0.0150 0.2958 0.0000 0.0000 -0.1298 0.0000 0.0000 0.0749 0.0796 44. (0.00007) RY ( 4) O 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 45. (0.00004) RY ( 5) O 3 s( 0.00%)p 1.00( 17.31%)d 4.78( 82.69%) 46. (0.00004) RY ( 6) O 3 s( 12.75%)p 0.25( 3.16%)d 6.60( 84.09%) 47. (0.00003) RY ( 7) O 3 s( 41.24%)p 0.65( 26.85%)d 0.77( 31.91%) 48. (0.00000) RY ( 8) O 3 s( 47.86%)p 0.73( 34.75%)d 0.36( 17.39%) 49. (0.00000) RY ( 9) O 3 s( 36.05%)p 0.01( 0.54%)d 1.76( 63.41%) 50. (0.00000) RY (10) O 3 s( 0.00%)p 1.00( 9.43%)d 9.61( 90.57%) 51. (0.00168) RY ( 1) O 4 s( 0.00%)p 1.00( 90.50%)d 0.11( 9.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9513 0.0000 -0.2879 -0.1104 0.0000 0.0000 52. (0.00101) RY ( 2) O 4 s( 0.00%)p 1.00( 82.80%)d 0.21( 17.20%) 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.4550 0.0090 0.7880 0.0000 0.0000 -0.2073 0.0000 0.0000 0.3591 0.0000 53. (0.00061) RY ( 3) O 4 s( 62.02%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7563 -0.2194 0.0259 0.5124 0.0150 0.2958 0.0000 0.0000 0.1298 0.0000 0.0000 0.0749 0.0796 54. (0.00007) RY ( 4) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 55. (0.00004) RY ( 5) O 4 s( 0.00%)p 1.00( 17.31%)d 4.78( 82.69%) 56. (0.00004) RY ( 6) O 4 s( 12.75%)p 0.25( 3.16%)d 6.60( 84.09%) 57. (0.00003) RY ( 7) O 4 s( 41.24%)p 0.65( 26.85%)d 0.77( 31.91%) 58. (0.00000) RY ( 8) O 4 s( 47.86%)p 0.73( 34.75%)d 0.36( 17.39%) 59. (0.00000) RY ( 9) O 4 s( 36.05%)p 0.01( 0.54%)d 1.76( 63.41%) 60. (0.00000) RY (10) O 4 s( 0.00%)p 1.00( 9.43%)d 9.61( 90.57%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 2) O 2 -- -- 90.0 180.4 -- -- -- -- 8. LP ( 2) O 3 -- -- 90.0 239.6 -- -- -- -- 10. LP ( 2) O 4 -- -- 90.0 300.4 -- -- -- -- 11. BD ( 1) N 1- O 2 90.0 90.0 1.2 90.0 88.8 0.6 270.0 89.4 15. BD ( 1) O 3- O 4 90.0 180.0 0.5 143.7 89.6 0.5 36.3 89.6 16. BD*( 1) O 3- O 4 90.0 180.0 0.5 143.7 89.6 0.5 36.3 89.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 3:- O 4-: O 2 39.9/60.1 2.0208 16 5 21 22 5 2. O 4:- O 3-: O 2 40.5/59.5 1.9543 16 6 21 22 6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 2 19. BD*( 1) N 1- O 3 1.82 1.03 0.039 5. LP ( 1) O 2 20. BD*( 1) N 1- O 4 1.82 1.03 0.039 5. LP ( 1) O 2 22. RY ( 2) N 1 4.39 1.65 0.076 5. LP ( 1) O 2 26. RY ( 6) N 1 1.12 2.97 0.051 5. LP ( 1) O 2 27. RY ( 7) N 1 1.27 3.77 0.062 6. LP ( 2) O 2 19. BD*( 1) N 1- O 3 16.76 0.64 0.092 6. LP ( 2) O 2 20. BD*( 1) N 1- O 4 16.76 0.64 0.092 6. LP ( 2) O 2 21. RY ( 1) N 1 3.02 1.26 0.055 6. LP ( 2) O 2 25. RY ( 5) N 1 1.77 2.58 0.060 7. LP ( 1) O 3 18. BD*( 2) N 1- O 2 1.82 1.03 0.039 7. LP ( 1) O 3 20. BD*( 1) N 1- O 4 1.82 1.03 0.039 7. LP ( 1) O 3 21. RY ( 1) N 1 3.29 1.65 0.066 7. LP ( 1) O 3 22. RY ( 2) N 1 1.10 1.65 0.038 7. LP ( 1) O 3 25. RY ( 5) N 1 1.13 2.97 0.052 7. LP ( 1) O 3 27. RY ( 7) N 1 1.27 3.77 0.062 8. LP ( 2) O 3 18. BD*( 2) N 1- O 2 16.76 0.64 0.092 8. LP ( 2) O 3 20. BD*( 1) N 1- O 4 16.76 0.64 0.092 8. LP ( 2) O 3 21. RY ( 1) N 1 0.76 1.26 0.028 8. LP ( 2) O 3 22. RY ( 2) N 1 2.27 1.26 0.048 8. LP ( 2) O 3 26. RY ( 6) N 1 1.79 2.58 0.061 9. LP ( 1) O 4 18. BD*( 2) N 1- O 2 1.82 1.03 0.039 9. LP ( 1) O 4 19. BD*( 1) N 1- O 3 1.82 1.03 0.039 9. LP ( 1) O 4 21. RY ( 1) N 1 3.29 1.65 0.066 9. LP ( 1) O 4 22. RY ( 2) N 1 1.10 1.65 0.038 9. LP ( 1) O 4 25. RY ( 5) N 1 0.59 2.97 0.037 9. LP ( 1) O 4 26. RY ( 6) N 1 0.62 2.97 0.038 9. LP ( 1) O 4 27. RY ( 7) N 1 1.27 3.77 0.062 10. LP ( 2) O 4 18. BD*( 2) N 1- O 2 16.76 0.64 0.092 10. LP ( 2) O 4 19. BD*( 1) N 1- O 3 16.76 0.64 0.092 10. LP ( 2) O 4 21. RY ( 1) N 1 0.76 1.26 0.028 10. LP ( 2) O 4 22. RY ( 2) N 1 2.27 1.26 0.048 10. LP ( 2) O 4 25. RY ( 5) N 1 0.98 2.58 0.045 10. LP ( 2) O 4 26. RY ( 6) N 1 0.93 2.58 0.044 11. BD ( 1) N 1- O 2 17. BD*( 1) N 1- O 2 23.55 0.27 0.071 11. BD ( 1) N 1- O 2 41. RY ( 1) O 3 0.93 1.43 0.033 11. BD ( 1) N 1- O 2 51. RY ( 1) O 4 0.93 1.43 0.033 15. BD ( 1) O 3- O 4 24. RY ( 4) N 1 5.99 2.24 0.104 16. BD*( 1) O 3- O 4 17. BD*( 1) N 1- O 2 422.37 0.10 0.181 16. BD*( 1) O 3- O 4 23. RY ( 3) N 1 2.78 2.20 0.070 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (NO3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.34783 2. CR ( 1) O 2 2.00000 -18.90581 3. CR ( 1) O 3 2.00000 -18.90581 4. CR ( 1) O 4 2.00000 -18.90581 5. LP ( 1) O 2 1.98337 -0.42378 22(v),19(v),20(v),27(v) 26(v) 6. LP ( 2) O 2 1.91682 -0.03038 19(v),20(v),21(v),25(v) 7. LP ( 1) O 3 1.98337 -0.42378 21(v),18(v),20(v),27(v) 25(v),22(v) 8. LP ( 2) O 3 1.91682 -0.03038 18(v),20(v),22(v),26(v) 21(v) 9. LP ( 1) O 4 1.98337 -0.42378 21(v),18(v),19(v),27(v) 22(v),26(v),25(v) 10. LP ( 2) O 4 1.91682 -0.03038 18(v),19(v),22(v),25(v) 26(v),21(v) 11. BD ( 1) N 1- O 2 1.99812 -0.17814 17(g),41(v),51(v) 12. BD ( 2) N 1- O 2 1.99789 -0.67883 13. BD ( 1) N 1- O 3 1.99789 -0.67883 14. BD ( 1) N 1- O 4 1.99789 -0.67883 15. BD ( 1) O 3- O 4 1.99564 -0.04513 24(v) 16. BD*( 1) O 3- O 4 1.21071 -0.00621 17(v),23(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- O 2 0.77818 0.09167 18. BD*( 2) N 1- O 2 0.08443 0.60818 19. BD*( 1) N 1- O 3 0.08443 0.60818 20. BD*( 1) N 1- O 4 0.08443 0.60818 21. RY ( 1) N 1 0.01872 1.23004 22. RY ( 2) N 1 0.01872 1.23004 23. RY ( 3) N 1 0.00783 2.19236 24. RY ( 4) N 1 0.00431 2.19919 25. RY ( 5) N 1 0.00408 2.54800 26. RY ( 6) N 1 0.00408 2.54800 27. RY ( 7) N 1 0.00171 3.34373 28. RY ( 8) N 1 0.00000 1.38911 29. RY ( 9) N 1 0.00000 0.93079 30. RY (10) N 1 0.00000 2.47424 31. RY ( 1) O 2 0.00165 1.24691 32. RY ( 2) O 2 0.00101 1.34552 33. RY ( 3) O 2 0.00061 1.99464 34. RY ( 4) O 2 0.00005 2.05925 35. RY ( 5) O 2 0.00004 2.44729 36. RY ( 6) O 2 0.00004 1.98116 37. RY ( 7) O 2 0.00003 2.00188 38. RY ( 8) O 2 0.00000 2.27517 39. RY ( 9) O 2 0.00000 2.74722 40. RY (10) O 2 0.00000 2.90959 41. RY ( 1) O 3 0.00168 1.25029 42. RY ( 2) O 3 0.00101 1.34552 43. RY ( 3) O 3 0.00061 1.99464 44. RY ( 4) O 3 0.00007 2.05732 45. RY ( 5) O 3 0.00004 2.44729 46. RY ( 6) O 3 0.00004 1.98116 47. RY ( 7) O 3 0.00003 2.00188 48. RY ( 8) O 3 0.00000 2.90959 49. RY ( 9) O 3 0.00000 2.74722 50. RY (10) O 3 0.00000 2.27517 51. RY ( 1) O 4 0.00168 1.25029 52. RY ( 2) O 4 0.00101 1.34552 53. RY ( 3) O 4 0.00061 1.99464 54. RY ( 4) O 4 0.00007 2.05732 55. RY ( 5) O 4 0.00004 2.44729 56. RY ( 6) O 4 0.00004 1.98116 57. RY ( 7) O 4 0.00003 2.00188 58. RY ( 8) O 4 0.00000 2.90959 59. RY ( 9) O 4 0.00000 2.74722 60. RY (10) O 4 0.00000 2.27517 ------------------------------- Total Lewis 30.89869 ( 96.5584%) Valence non-Lewis 1.03147 ( 3.2233%) Rydberg non-Lewis 0.06984 ( 0.2183%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 2 3 2 4 2 END BOND D 1 2 S 1 3 S 1 4 D 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 903258 words of 99977084 available 6 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 3; restart with full density matrix 6 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 10 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.79 kcal/mol for reference 1 Delocalization list threshold set to 1.79 kcal/mol for reference 2 Delocalization list threshold set to 1.79 kcal/mol for reference 3 Reference 1: rho*=1.10070, f(w)=0.96046 converged after 11 iterations Reference 2: rho*=1.10070, f(w)=0.96046 converged after 11 iterations Reference 3: rho*=1.10070, f(w)=0.96046 converged after 11 iterations Multi-ref( 3): D(W)=0.02864, F(W)=0.00000 converged after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33333 1.10070 0.12674 0.96046 0.97344 0.97344 2 0.33333 1.10070 0.12674 0.96046 0.97344 0.97344 3 0.33333 1.10070 0.12674 0.96046 0.97344 0.97344 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 0 1 1 2 2. O 1 3 0 0 3. O 1 0 3 0 4. O 2 0 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 30.33 2*(2) 30.33 N 1- O 2, ( N 1- O 4), ( O 2), O 4 3*(2) 30.33 N 1- O 3, ( N 1- O 4), ( O 3), O 4 4 1.50 N 1- O 2, ( N 1- O 3), ( O 2), O 3 5 1.50 ( N 1- O 2), N 1- O 3, O 2, ( O 3) 6 1.50 N 1- O 2, N 1- O 3, ( N 1- O 4), ( N 1- O 4), ( O 2), ( O 3), O 4, O 4 7 0.75 ( N 1- O 2), N 1- O 4, O 2, ( O 4) 8 0.75 ( N 1- O 3), N 1- O 4, O 3, ( O 4) 9 0.75 ( N 1- O 2), N 1- O 3, N 1- O 3, ( N 1- O 4), O 2, ( O 3), ( O 3), O 4 10 0.75 N 1- O 3, N 1- O 3, ( N 1- O 4), ( N 1- O 4), ( O 3), ( O 3), O 4, O 4 11 0.75 N 1- O 2, N 1- O 2, ( N 1- O 3), ( N 1- O 4), ( O 2), ( O 2), O 3, O 4 12 0.75 N 1- O 2, N 1- O 2, ( N 1- O 4), ( N 1- O 4), ( O 2), ( O 2), O 4, O 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 0.0000 1.3333 1.3333 1.3333 c --- 1.0737 1.0737 1.0737 i --- 0.2597 0.2597 0.2597 2. O t 1.3333 2.6667 0.0000 0.0000 c 1.0737 --- 0.0000 0.0000 i 0.2597 --- 0.0000 0.0000 3. O t 1.3333 0.0000 2.6667 0.0000 c 1.0737 0.0000 --- 0.0000 i 0.2597 0.0000 --- 0.0000 4. O t 1.3333 0.0000 0.0000 2.6667 c 1.0737 0.0000 0.0000 --- i 0.2597 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 4.0000 3.2210 0.7790 2. O 1.3333 1.0737 0.2597 3. O 1.3333 1.0737 0.2597 4. O 1.3333 1.0737 0.2597 $NRTSTR STR ! Wgt = 30.33% LONE 2 3 3 3 4 2 END BOND S 1 2 S 1 3 D 1 4 END END STR ! Wgt = 30.33% LONE 2 2 3 3 4 3 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt = 30.33% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1230969 words (9.39 MB) Maximum scratch memory used by G09NBO was 26664 words (0.20 MB) Read Unf file /scratch/webmo-13362/193531/Gau-19662.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O3N(-1) NAtoms= 4 NBasis= 60 NBsUse= 60 ICharg= -1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -280.335878838 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\N1O3(1-)\BESSELMAN\20-Nov-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\O3N(-1)\\-1,1\N\O,1,1.264398\O,1,1.264398183,2,119.9999952\O,1,1.264 398183,2,119.9999952,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF =-280.3358788\RMSD=4.742e-09\Dipole=0.,0.,0.\Quadrupole=-1.8188508,3.6 377015,-1.8188508,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 16.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 12:52:12 2017.