Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53659/Gau-14894.inp" -scrdir="/scratch/webmo-13362/53659/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14895. 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 17-Dec-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=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=2/1,7; 99/5=1,9=1/99; ------- O2N(+1) ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.1291 B2 1.1291 A1 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 1.129103 3 8 0 0.000000 0.000000 -1.129103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.129103 0.000000 3 O 1.129103 2.258206 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 1.129103 3 8 0 0.000000 0.000000 -1.129103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.3919072 12.3919072 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 **** There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.4885444791 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 1.49D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1431732. 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) = -204.711827412 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.69256 -19.69254 -15.02661 -1.71844 -1.61298 Alpha occ. eigenvalues -- -1.01523 -0.98285 -0.98285 -0.94598 -0.76650 Alpha occ. eigenvalues -- -0.76650 Alpha virt. eigenvalues -- -0.42296 -0.42296 -0.26760 0.19336 0.24826 Alpha virt. eigenvalues -- 0.26858 0.26858 0.29976 0.44171 0.53496 Alpha virt. eigenvalues -- 0.53496 0.67814 0.67814 0.68459 0.98489 Alpha virt. eigenvalues -- 0.98490 1.03745 1.03745 1.08661 1.34871 Alpha virt. eigenvalues -- 1.34871 1.67593 1.67593 1.70703 1.79363 Alpha virt. eigenvalues -- 1.79363 2.32883 2.49941 2.59578 2.61441 Alpha virt. eigenvalues -- 2.61441 3.33153 3.67515 4.48109 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.69256 -19.69254 -15.02661 -1.71844 -1.61298 1 1 N 1S -0.00001 0.00000 0.99284 -0.17128 0.00000 2 2S 0.00020 0.00000 0.03481 0.38460 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00022 0.00000 0.00000 0.38647 6 3S -0.00763 0.00000 0.00445 0.08364 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.01185 0.00000 0.00000 -0.16480 10 4XX 0.00038 0.00000 -0.00825 -0.01964 0.00000 11 4YY 0.00038 0.00000 -0.00825 -0.01964 0.00000 12 4ZZ -0.00424 0.00000 -0.00699 0.03228 0.00000 13 4XY 0.00000 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 0.70212 0.70185 -0.00008 -0.11428 -0.13944 17 2S 0.01889 0.01728 0.00031 0.25446 0.30100 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00239 -0.00120 0.00006 -0.14865 -0.15825 21 3S 0.01010 0.01774 -0.00142 0.19033 0.38693 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00255 -0.00375 0.00056 -0.06219 -0.09879 25 4XX -0.00571 -0.00616 0.00027 -0.00890 -0.01450 26 4YY -0.00571 -0.00616 0.00027 -0.00890 -0.01450 27 4ZZ -0.00378 -0.00555 -0.00034 0.02409 0.00800 28 4XY 0.00000 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 0.70212 -0.70185 -0.00008 -0.11428 0.13944 32 2S 0.01889 -0.01728 0.00031 0.25446 -0.30100 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00239 -0.00120 -0.00006 0.14865 -0.15825 36 3S 0.01010 -0.01774 -0.00142 0.19033 -0.38693 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00255 -0.00375 -0.00056 0.06219 -0.09879 40 4XX -0.00571 0.00616 0.00027 -0.00890 0.01450 41 4YY -0.00571 0.00616 0.00027 -0.00890 0.01450 42 4ZZ -0.00378 0.00555 -0.00034 0.02409 -0.00800 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 6 7 8 9 10 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -1.01523 -0.98285 -0.98285 -0.94598 -0.76650 1 1 N 1S 0.11676 0.00000 0.00000 0.00000 0.00000 2 2S -0.31478 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.51097 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.51097 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.34459 0.00000 6 3S -0.29059 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.18594 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.18594 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.11949 0.00000 10 4XX -0.00069 0.00000 0.00000 0.00000 0.00000 11 4YY -0.00069 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02561 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 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 0.06988 16 2 O 1S -0.12251 0.00000 0.00000 -0.09316 0.00000 17 2S 0.28900 0.00000 0.00000 0.21015 0.00000 18 2PX 0.00000 0.32178 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.32178 0.00000 0.50057 20 2PZ 0.27931 0.00000 0.00000 0.37406 0.00000 21 3S 0.39816 0.00000 0.00000 0.37934 0.00000 22 3PX 0.00000 0.14218 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14218 0.00000 0.28887 24 3PZ 0.09490 0.00000 0.00000 0.12018 0.00000 25 4XX 0.00499 0.00000 0.00000 0.00361 0.00000 26 4YY 0.00499 0.00000 0.00000 0.00361 0.00000 27 4ZZ -0.03135 0.00000 0.00000 -0.02581 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03759 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.03759 0.00000 -0.02464 31 3 O 1S -0.12251 0.00000 0.00000 0.09316 0.00000 32 2S 0.28900 0.00000 0.00000 -0.21015 0.00000 33 2PX 0.00000 0.32178 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.32178 0.00000 -0.50057 35 2PZ -0.27931 0.00000 0.00000 0.37406 0.00000 36 3S 0.39816 0.00000 0.00000 -0.37934 0.00000 37 3PX 0.00000 0.14218 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.14218 0.00000 -0.28887 39 3PZ -0.09490 0.00000 0.00000 0.12018 0.00000 40 4XX 0.00499 0.00000 0.00000 -0.00361 0.00000 41 4YY 0.00499 0.00000 0.00000 -0.00361 0.00000 42 4ZZ -0.03135 0.00000 0.00000 0.02581 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.03759 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.03759 0.00000 -0.02464 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.76650 -0.42296 -0.42296 -0.26760 0.19336 1 1 N 1S 0.00000 0.00000 0.00000 -0.13383 0.00000 2 2S 0.00000 0.00000 0.00000 0.23527 0.00000 3 2PX 0.00000 0.60633 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60633 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13809 6 3S 0.00000 0.00000 0.00000 1.89124 0.00000 7 3PX 0.00000 0.43177 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.43177 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 6.01619 10 4XX 0.00000 0.00000 0.00000 0.02286 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02286 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.12870 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.06988 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 0.00000 0.00000 0.07151 0.10518 17 2S 0.00000 0.00000 0.00000 -0.21818 -0.15608 18 2PX 0.50057 -0.42865 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.42865 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.43010 -0.09158 21 3S 0.00000 0.00000 0.00000 -0.64224 -4.31363 22 3PX 0.28887 -0.34509 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.34509 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.52071 1.97248 25 4XX 0.00000 0.00000 0.00000 0.00063 0.05134 26 4YY 0.00000 0.00000 0.00000 0.00063 0.05134 27 4ZZ 0.00000 0.00000 0.00000 -0.01318 -0.07692 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02464 -0.01235 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01235 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.07151 -0.10518 32 2S 0.00000 0.00000 0.00000 -0.21818 0.15608 33 2PX -0.50057 -0.42865 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.42865 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.43010 -0.09158 36 3S 0.00000 0.00000 0.00000 -0.64224 4.31363 37 3PX -0.28887 -0.34509 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.34509 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.52071 1.97248 40 4XX 0.00000 0.00000 0.00000 0.00063 -0.05134 41 4YY 0.00000 0.00000 0.00000 0.00063 -0.05134 42 4ZZ 0.00000 0.00000 0.00000 -0.01318 0.07692 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02464 0.01235 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01235 0.00000 0.00000 16 17 18 19 20 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.24826 0.26858 0.26858 0.29976 0.44171 1 1 N 1S 0.04745 0.00000 0.00000 0.00000 0.04939 2 2S -1.09736 0.00000 0.00000 0.00000 0.61413 3 2PX 0.00000 -0.78412 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.78412 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.99739 0.00000 6 3S 2.35650 0.00000 0.00000 0.00000 1.15724 7 3PX 0.00000 1.21640 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.21640 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.54314 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0.00000 0.00007 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 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 32 33 34 35 31 3 O 1S 2.08352 32 2S -0.04704 0.56737 33 2PX 0.00000 0.00000 0.70824 34 2PY 0.00000 0.00000 0.00000 0.70824 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.53017 36 3S -0.04693 0.55009 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19093 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19093 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09664 40 4XX -0.00042 -0.00508 0.00000 0.00000 0.00000 41 4YY -0.00042 -0.00508 0.00000 0.00000 0.00000 42 4ZZ -0.00028 -0.00669 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 36 37 38 39 40 36 3S 0.97758 37 3PX 0.00000 0.20732 38 3PY 0.00000 0.00000 0.20732 39 3PZ 0.00000 0.00000 0.00000 0.07419 40 4XX -0.00575 0.00000 0.00000 0.00000 0.00080 41 4YY -0.00575 0.00000 0.00000 0.00000 0.00027 42 4ZZ -0.02059 0.00000 0.00000 0.00000 -0.00035 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 41 42 43 44 45 41 4YY 0.00080 42 4ZZ -0.00035 0.00468 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00404 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00404 Gross orbital populations: 1 1 1 N 1S 1.99206 2 2S 0.85097 3 2PX 0.76785 4 2PY 0.76785 5 2PZ 0.87055 6 3S 0.20087 7 3PX 0.27833 8 3PY 0.27833 9 3PZ -0.33750 10 4XX -0.02079 11 4YY -0.02079 12 4ZZ 0.04802 13 4XY 0.00000 14 4XZ 0.06646 15 4YZ 0.06646 16 2 O 1S 1.99287 17 2S 0.97152 18 2PX 0.96313 19 2PY 0.96313 20 2PZ 0.82695 21 3S 1.15561 22 3PX 0.46164 23 3PY 0.46164 24 3PZ 0.27340 25 4XX -0.01272 26 4YY -0.01272 27 4ZZ 0.01339 28 4XY 0.00000 29 4XZ 0.01890 30 4YZ 0.01890 31 3 O 1S 1.99287 32 2S 0.97152 33 2PX 0.96313 34 2PY 0.96313 35 2PZ 0.82695 36 3S 1.15561 37 3PX 0.46164 38 3PY 0.46164 39 3PZ 0.27340 40 4XX -0.01272 41 4YY -0.01272 42 4ZZ 0.01339 43 4XY 0.00000 44 4XZ 0.01890 45 4YZ 0.01890 Condensed to atoms (all electrons): 1 2 3 1 N 5.151192 0.328745 0.328745 2 O 0.328745 7.846601 -0.079688 3 O 0.328745 -0.079688 7.846601 Mulliken charges: 1 1 N 1.191317 2 O -0.095658 3 O -0.095658 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.191317 2 O -0.095658 3 O -0.095658 Electronic spatial extent (au): = 99.8090 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= -12.7243 YY= -12.7243 ZZ= -10.8222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6340 YY= -0.6340 ZZ= 1.2681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0274 YYYY= -8.0274 ZZZZ= -71.2823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6758 XXZZ= -14.2508 YYZZ= -14.2508 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.748854447908D+01 E-N=-6.071660362813D+02 KE= 2.028455979545D+02 Symmetry AG KE= 1.140838252870D+02 Symmetry B1G KE= 1.384486074944D-33 Symmetry B2G KE= 5.299898088779D+00 Symmetry B3G KE= 5.299898088779D+00 Symmetry AU KE= 3.177323044152D-34 Symmetry B1U KE= 6.984947305703D+01 Symmetry B2U KE= 4.156251716446D+00 Symmetry B3U KE= 4.156251716446D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.692564 29.033563 2 (SGU)--O -19.692543 29.025982 3 (SGG)--O -15.026610 21.963644 4 (SGG)--O -1.718438 2.844592 5 (SGU)--O -1.612982 2.980638 6 (SGG)--O -1.015227 3.200114 7 (PIU)--O -0.982854 2.078126 8 (PIU)--O -0.982854 2.078126 9 (SGU)--O -0.945980 2.918117 10 (PIG)--O -0.766500 2.649949 11 (PIG)--O -0.766500 2.649949 12 (PIU)--V -0.422962 3.152463 13 (PIU)--V -0.422962 3.152463 14 (SGG)--V -0.267600 3.507202 15 (SGU)--V 0.193361 1.798869 16 (SGG)--V 0.248263 2.380202 17 (PIU)--V 0.268583 2.309298 18 (PIU)--V 0.268583 2.309298 19 (SGU)--V 0.299757 3.962821 20 (SGG)--V 0.441709 2.005348 21 (PIG)--V 0.534963 3.072034 22 (PIG)--V 0.534963 3.072034 23 (PIU)--V 0.678144 3.016829 24 (PIU)--V 0.678144 3.016829 25 (SGU)--V 0.684592 4.211816 26 (DLTG)--V 0.984892 2.539436 27 (DLTG)--V 0.984895 2.539435 28 (PIG)--V 1.037449 2.950455 29 (PIG)--V 1.037449 2.950455 30 (SGG)--V 1.086607 2.422063 31 (DLTU)--V 1.348708 2.804002 32 (DLTU)--V 1.348709 2.804002 33 (DLTG)--V 1.675931 3.217329 34 (DLTG)--V 1.675934 3.217330 35 (SGU)--V 1.707029 3.540646 36 (PIU)--V 1.793629 3.606376 37 (PIU)--V 1.793629 3.606376 38 (SGG)--V 2.328831 5.662694 39 (SGG)--V 2.499406 5.723409 40 (SGU)--V 2.595778 5.941320 41 (PIG)--V 2.614411 4.466582 42 (PIG)--V 2.614411 4.466582 43 (SGG)--V 3.331532 9.949314 44 (SGG)--V 3.675152 10.052383 45 (SGU)--V 4.481094 12.919075 Total kinetic energy from orbitals= 2.028455979545D+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: O2N(+1) Storage needed: 6339 in NPA, 8259 in NBO ( 268435393 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99980 -14.89711 2 N 1 S Val( 2S) 0.97734 -0.88357 3 N 1 S Ryd( 4S) 0.00118 2.12883 4 N 1 S Ryd( 3S) 0.00004 1.15731 5 N 1 px Val( 2p) 1.07920 -0.70641 6 N 1 px Ryd( 3p) 0.00035 0.29464 7 N 1 py Val( 2p) 1.07920 -0.70641 8 N 1 py Ryd( 3p) 0.00035 0.29464 9 N 1 pz Val( 2p) 0.97732 -0.57361 10 N 1 pz Ryd( 3p) 0.01873 0.30515 11 N 1 dxy Ryd( 3d) 0.00000 1.32033 12 N 1 dxz Ryd( 3d) 0.00427 2.38586 13 N 1 dyz Ryd( 3d) 0.00427 2.38586 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.32032 15 N 1 dz2 Ryd( 3d) 0.00061 3.26217 16 O 2 S Cor( 1S) 1.99980 -19.46382 17 O 2 S Val( 2S) 1.73923 -1.32906 18 O 2 S Ryd( 3S) 0.00127 1.54374 19 O 2 S Ryd( 4S) 0.00004 3.68190 20 O 2 px Val( 2p) 1.44739 -0.71035 21 O 2 px Ryd( 3p) 0.00184 0.60770 22 O 2 py Val( 2p) 1.44739 -0.71035 23 O 2 py Ryd( 3p) 0.00184 0.60770 24 O 2 pz Val( 2p) 1.26597 -0.69699 25 O 2 pz Ryd( 3p) 0.00078 0.61192 26 O 2 dxy Ryd( 3d) 0.00000 1.34461 27 O 2 dxz Ryd( 3d) 0.00886 1.49304 28 O 2 dyz Ryd( 3d) 0.00886 1.49304 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.34460 30 O 2 dz2 Ryd( 3d) 0.00541 2.20331 31 O 3 S Cor( 1S) 1.99980 -19.46382 32 O 3 S Val( 2S) 1.73923 -1.32906 33 O 3 S Ryd( 3S) 0.00127 1.54374 34 O 3 S Ryd( 4S) 0.00004 3.68190 35 O 3 px Val( 2p) 1.44739 -0.71035 36 O 3 px Ryd( 3p) 0.00184 0.60770 37 O 3 py Val( 2p) 1.44739 -0.71035 38 O 3 py Ryd( 3p) 0.00184 0.60770 39 O 3 pz Val( 2p) 1.26597 -0.69699 40 O 3 pz Ryd( 3p) 0.00078 0.61192 41 O 3 dxy Ryd( 3d) 0.00000 1.34461 42 O 3 dxz Ryd( 3d) 0.00886 1.49304 43 O 3 dyz Ryd( 3d) 0.00886 1.49304 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.34460 45 O 3 dz2 Ryd( 3d) 0.00541 2.20331 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 0.85735 1.99980 4.11306 0.02980 6.14265 O 2 0.07133 1.99980 5.89998 0.02890 7.92867 O 3 0.07133 1.99980 5.89998 0.02890 7.92867 ======================================================================= * Total * 1.00000 5.99939 15.91301 0.08760 22.00000 Natural Population -------------------------------------------------------- Core 5.99939 ( 99.9898% of 6) Valence 15.91301 ( 99.4563% of 16) Natural Minimal Basis 21.91240 ( 99.6018% of 22) Natural Rydberg Basis 0.08760 ( 0.3982% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.98)2p( 3.14)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.16)3d( 0.02) O 3 [core]2S( 1.74)2p( 4.16)3d( 0.02) 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 20.84865 1.15135 3 4 0 4 2 2 1.02 2(2) 1.90 20.84865 1.15135 3 4 0 4 2 2 1.02 3(1) 1.80 20.84865 1.15135 3 4 0 4 2 2 1.02 4(2) 1.80 20.84865 1.15135 3 4 0 4 2 2 1.02 5(1) 1.70 20.84865 1.15135 3 4 0 4 2 2 1.02 6(2) 1.70 20.84865 1.15135 3 4 0 4 2 2 1.02 7(1) 1.60 20.84865 1.15135 3 4 0 4 2 2 1.02 8(2) 1.60 20.84865 1.15135 3 4 0 4 2 2 1.02 9(1) 1.50 20.84865 1.15135 3 4 0 4 2 2 1.02 10(2) 1.50 20.84865 1.15135 3 4 0 4 2 2 1.02 11(1) 1.90 20.84865 1.15135 3 4 0 4 2 2 1.02 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99939 ( 99.990% of 6) Valence Lewis 14.84927 ( 92.808% of 16) ================== ============================ Total Lewis 20.84865 ( 94.767% of 22) ----------------------------------------------------- Valence non-Lewis 1.11019 ( 5.046% of 22) Rydberg non-Lewis 0.04116 ( 0.187% of 22) ================== ============================ Total non-Lewis 1.15135 ( 5.233% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - O 2 ( 48.41%) 0.6958* N 1 s( 49.99%)p 1.00( 50.00%)d 0.00( 0.01%) 0.0000 0.7071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.7061 0.0382 0.0000 0.0000 0.0000 0.0000 0.0074 ( 51.59%) 0.7183* O 2 s( 24.85%)p 3.01( 74.69%)d 0.02( 0.45%) 0.0000 0.4978 -0.0277 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.8642 0.0131 0.0000 0.0000 0.0000 0.0000 0.0671 2. (1.99941) BD ( 1) N 1 - O 3 ( 48.41%) 0.6958* N 1 s( 49.99%)p 1.00( 50.00%)d 0.00( 0.01%) 0.0000 0.7071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0382 0.0000 0.0000 0.0000 0.0000 0.0074 ( 51.59%) 0.7183* O 3 s( 24.85%)p 3.01( 74.69%)d 0.02( 0.45%) 0.0000 0.4978 -0.0277 -0.0022 0.0000 0.0000 0.0000 0.0000 0.8642 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0671 3. (1.99815) BD ( 2) N 1 - O 3 ( 37.07%) 0.6088* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0426 0.0000 0.0000 0.0000 ( 62.93%) 0.7933* O 3 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0774 0.0000 0.0000 0.0000 4. (1.99815) BD ( 3) N 1 - O 3 ( 37.07%) 0.6088* N 1 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 0.9989 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.0426 0.0000 0.0000 ( 62.93%) 0.7933* O 3 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0774 0.0000 0.0000 5. (1.99980) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99979) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97083) LP ( 1) O 2 s( 75.17%)p 0.33( 24.80%)d 0.00( 0.03%) -0.0005 0.8669 0.0085 0.0005 0.0000 0.0000 0.0000 0.0000 0.4979 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0174 9. (1.45624) LP ( 2) O 2 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 0.0000 0.0000 0.0000 0.0000 0.9970 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0780 0.0000 0.0000 0.0000 10. (1.45624) LP ( 3) O 2 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0780 0.0000 0.0000 11. (1.97083) LP ( 1) O 3 s( 75.17%)p 0.33( 24.80%)d 0.00( 0.03%) -0.0005 0.8669 0.0085 0.0005 0.0000 0.0000 0.0000 0.0000 -0.4979 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0174 12. (0.01735) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00623) RY*( 2) N 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0426 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 0.0000 14. (0.00623) RY*( 3) N 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 -0.0008 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 15. (0.00173) RY*( 4) N 1 s( 68.89%)p 0.00( 0.00%)d 0.45( 31.11%) 0.0000 0.0088 0.8299 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5577 16. (0.00005) RY*( 5) N 1 s( 81.23%)p 0.00( 0.00%)d 0.23( 18.77%) 17. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) N 1 s( 49.89%)p 0.00( 0.00%)d 1.00( 50.11%) 22. (0.00185) RY*( 1) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.0035 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0385 0.0000 0.0000 0.0000 23. (0.00185) RY*( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.9993 0.0000 0.0000 0.0000 0.0000 -0.0385 0.0000 0.0000 24. (0.00067) RY*( 3) O 2 s( 47.08%)p 0.94( 44.20%)d 0.19( 8.73%) 0.0000 0.0096 0.6710 -0.1427 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.6648 0.0000 0.0000 0.0000 0.0000 0.2954 25. (0.00010) RY*( 4) O 2 s( 5.79%)p 5.60( 32.41%)d10.68( 61.80%) 0.0000 -0.0222 0.2303 0.0658 0.0000 0.0000 0.0000 0.0000 0.0493 0.5672 0.0000 0.0000 0.0000 0.0000 0.7861 26. (0.00002) RY*( 5) O 2 s( 98.83%)p 0.01( 0.51%)d 0.01( 0.66%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 48.29%)p 0.48( 23.38%)d 0.59( 28.33%) 32. (0.00214) RY*( 1) O 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0396 0.0000 0.0000 0.0000 33. (0.00214) RY*( 2) O 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.9992 0.0000 0.0000 0.0000 0.0000 0.0396 0.0000 0.0000 34. (0.00067) RY*( 3) O 3 s( 47.08%)p 0.94( 44.20%)d 0.19( 8.73%) 0.0000 0.0096 0.6710 -0.1427 0.0000 0.0000 0.0000 0.0000 0.0027 0.6648 0.0000 0.0000 0.0000 0.0000 0.2954 35. (0.00010) RY*( 4) O 3 s( 5.79%)p 5.60( 32.41%)d10.68( 61.80%) 0.0000 -0.0222 0.2303 0.0658 0.0000 0.0000 0.0000 0.0000 -0.0493 -0.5672 0.0000 0.0000 0.0000 0.0000 0.7861 36. (0.00002) RY*( 5) O 3 s( 98.83%)p 0.01( 0.51%)d 0.01( 0.66%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 48.29%)p 0.48( 23.38%)d 0.59( 28.33%) 42. (0.01971) BD*( 1) N 1 - O 2 ( 51.59%) 0.7183* N 1 s( 49.99%)p 1.00( 50.00%)d 0.00( 0.01%) 0.0000 0.7071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.7061 0.0382 0.0000 0.0000 0.0000 0.0000 0.0074 ( 48.41%) -0.6958* O 2 s( 24.85%)p 3.01( 74.69%)d 0.02( 0.45%) 0.0000 0.4978 -0.0277 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.8642 0.0131 0.0000 0.0000 0.0000 0.0000 0.0671 43. (0.01971) BD*( 1) N 1 - O 3 ( 51.59%) 0.7183* N 1 s( 49.99%)p 1.00( 50.00%)d 0.00( 0.01%) 0.0000 0.7071 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7061 -0.0382 0.0000 0.0000 0.0000 0.0000 0.0074 ( 48.41%) -0.6958* O 3 s( 24.85%)p 3.01( 74.69%)d 0.02( 0.45%) 0.0000 0.4978 -0.0277 -0.0022 0.0000 0.0000 0.0000 0.0000 0.8642 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0671 44. (0.53539) BD*( 2) N 1 - O 3 ( 62.93%) 0.7933* N 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0426 0.0000 0.0000 0.0000 ( 37.07%) -0.6088* O 3 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0774 0.0000 0.0000 0.0000 45. (0.53539) BD*( 3) N 1 - O 3 ( 62.93%) 0.7933* N 1 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 0.9989 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.0426 0.0000 0.0000 ( 37.07%) -0.6088* O 3 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0774 0.0000 0.0000 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 ======================================================================================== 3. BD ( 2) N 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 3) N 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 9. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- 44. BD*( 2) N 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 45. BD*( 3) N 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 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 / 12. RY*( 1) N 1 0.58 1.99 0.030 1. BD ( 1) N 1 - O 2 / 34. RY*( 3) O 3 1.29 3.31 0.058 1. BD ( 1) N 1 - O 2 / 43. BD*( 1) N 1 - O 3 1.12 1.85 0.041 2. BD ( 1) N 1 - O 3 / 12. RY*( 1) N 1 0.58 1.99 0.030 2. BD ( 1) N 1 - O 3 / 24. RY*( 3) O 2 1.29 3.31 0.058 2. BD ( 1) N 1 - O 3 / 42. BD*( 1) N 1 - O 2 1.12 1.85 0.041 3. BD ( 2) N 1 - O 3 / 9. LP ( 2) O 2 12.88 0.20 0.087 3. BD ( 2) N 1 - O 3 / 22. RY*( 1) O 2 1.78 1.53 0.047 3. BD ( 2) N 1 - O 3 / 44. BD*( 2) N 1 - O 3 5.69 0.41 0.050 4. BD ( 3) N 1 - O 3 / 10. LP ( 3) O 2 12.88 0.20 0.087 4. BD ( 3) N 1 - O 3 / 23. RY*( 2) O 2 1.78 1.53 0.047 4. BD ( 3) N 1 - O 3 / 45. BD*( 3) N 1 - O 3 5.69 0.41 0.050 5. CR ( 1) N 1 / 25. RY*( 4) O 2 0.68 16.45 0.094 5. CR ( 1) N 1 / 35. RY*( 4) O 3 0.68 16.45 0.094 6. CR ( 1) O 2 / 12. RY*( 1) N 1 4.07 19.77 0.254 6. CR ( 1) O 2 / 43. BD*( 1) N 1 - O 3 4.34 19.63 0.262 7. CR ( 1) O 3 / 12. RY*( 1) N 1 4.07 19.77 0.254 7. CR ( 1) O 3 / 42. BD*( 1) N 1 - O 2 4.34 19.63 0.262 8. LP ( 1) O 2 / 12. RY*( 1) N 1 10.75 1.53 0.115 8. LP ( 1) O 2 / 15. RY*( 4) N 1 1.44 4.09 0.069 8. LP ( 1) O 2 / 16. RY*( 5) N 1 0.72 2.89 0.041 8. LP ( 1) O 2 / 42. BD*( 1) N 1 - O 2 0.57 1.39 0.025 8. LP ( 1) O 2 / 43. BD*( 1) N 1 - O 3 19.59 1.39 0.148 9. LP ( 2) O 2 / 13. RY*( 2) N 1 3.83 3.09 0.114 9. LP ( 2) O 2 / 19. RY*( 8) N 1 1.61 1.01 0.042 9. LP ( 2) O 2 / 22. RY*( 1) O 2 0.64 1.33 0.031 9. LP ( 2) O 2 / 28. RY*( 7) O 2 1.98 2.20 0.069 9. LP ( 2) O 2 / 38. RY*( 7) O 3 0.84 2.20 0.045 9. LP ( 2) O 2 / 44. BD*( 2) N 1 - O 3 208.24 0.21 0.188 10. LP ( 3) O 2 / 14. RY*( 3) N 1 3.83 3.09 0.114 10. LP ( 3) O 2 / 18. RY*( 7) N 1 1.61 1.01 0.042 10. LP ( 3) O 2 / 23. RY*( 2) O 2 0.64 1.33 0.031 10. LP ( 3) O 2 / 29. RY*( 8) O 2 1.98 2.20 0.069 10. LP ( 3) O 2 / 39. RY*( 8) O 3 0.84 2.20 0.045 10. LP ( 3) O 2 / 45. BD*( 3) N 1 - O 3 208.24 0.21 0.188 11. LP ( 1) O 3 / 12. RY*( 1) N 1 10.75 1.53 0.115 11. LP ( 1) O 3 / 15. RY*( 4) N 1 1.44 4.09 0.069 11. LP ( 1) O 3 / 16. RY*( 5) N 1 0.72 2.89 0.041 11. LP ( 1) O 3 / 42. BD*( 1) N 1 - O 2 19.59 1.39 0.148 11. LP ( 1) O 3 / 43. BD*( 1) N 1 - O 3 0.57 1.39 0.025 44. BD*( 2) N 1 - O 3 / 13. RY*( 2) N 1 3.16 2.88 0.164 44. BD*( 2) N 1 - O 3 / 19. RY*( 8) N 1 2.26 0.80 0.073 44. BD*( 2) N 1 - O 3 / 22. RY*( 1) O 2 0.83 1.12 0.052 44. BD*( 2) N 1 - O 3 / 28. RY*( 7) O 2 0.73 1.99 0.066 44. BD*( 2) N 1 - O 3 / 32. RY*( 1) O 3 2.34 1.12 0.088 44. BD*( 2) N 1 - O 3 / 38. RY*( 7) O 3 1.90 1.99 0.106 45. BD*( 3) N 1 - O 3 / 14. RY*( 3) N 1 3.16 2.88 0.164 45. BD*( 3) N 1 - O 3 / 18. RY*( 7) N 1 2.26 0.80 0.073 45. BD*( 3) N 1 - O 3 / 23. RY*( 2) O 2 0.83 1.12 0.052 45. BD*( 3) N 1 - O 3 / 29. RY*( 8) O 2 0.73 1.99 0.066 45. BD*( 3) N 1 - O 3 / 33. RY*( 2) O 3 2.34 1.12 0.088 45. BD*( 3) N 1 - O 3 / 39. RY*( 8) O 3 1.90 1.99 0.106 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 1.99941 -1.68103 34(v),43(g),12(g) 2. BD ( 1) N 1 - O 3 1.99941 -1.68103 24(v),42(g),12(g) 3. BD ( 2) N 1 - O 3 1.99815 -0.91325 9(v),44(g),22(v) 4. BD ( 3) N 1 - O 3 1.99815 -0.91325 10(v),45(g),23(v) 5. CR ( 1) N 1 1.99980 -14.89720 25(v),35(v) 6. CR ( 1) O 2 1.99979 -19.46538 43(v),12(v) 7. CR ( 1) O 3 1.99979 -19.46538 42(v),12(v) 8. LP ( 1) O 2 1.97083 -1.22757 43(v),12(v),15(v),16(v) 42(g) 9. LP ( 2) O 2 1.45624 -0.71328 44(v),13(v),28(g),19(v) 38(r),22(g) 10. LP ( 3) O 2 1.45624 -0.71328 45(v),14(v),29(g),18(v) 39(r),23(g) 11. LP ( 1) O 3 1.97083 -1.22757 42(v),12(v),15(v),16(v) 43(g) 12. RY*( 1) N 1 0.01735 0.30499 13. RY*( 2) N 1 0.00623 2.38023 14. RY*( 3) N 1 0.00623 2.38023 15. RY*( 4) N 1 0.00173 2.86516 16. RY*( 5) N 1 0.00005 1.66558 17. RY*( 6) N 1 0.00000 1.32033 18. RY*( 7) N 1 0.00000 0.29710 19. RY*( 8) N 1 0.00000 0.29710 20. RY*( 9) N 1 0.00000 1.32032 21. RY*( 10) N 1 0.00000 2.01340 22. RY*( 1) O 2 0.00185 0.61778 23. RY*( 2) O 2 0.00185 0.61778 24. RY*( 3) O 2 0.00067 1.62680 25. RY*( 4) O 2 0.00010 1.55205 26. RY*( 5) O 2 0.00002 3.72538 27. RY*( 6) O 2 0.00000 1.34461 28. RY*( 7) O 2 0.00000 1.48588 29. RY*( 8) O 2 0.00000 1.48588 30. RY*( 9) O 2 0.00000 1.34460 31. RY*( 10) O 2 0.00000 1.12795 32. RY*( 1) O 3 0.00214 0.61665 33. RY*( 2) O 3 0.00214 0.61665 34. RY*( 3) O 3 0.00067 1.62680 35. RY*( 4) O 3 0.00010 1.55205 36. RY*( 5) O 3 0.00002 3.72538 37. RY*( 6) O 3 0.00000 1.34461 38. RY*( 7) O 3 0.00000 1.48588 39. RY*( 8) O 3 0.00000 1.48588 40. RY*( 9) O 3 0.00000 1.34460 41. RY*( 10) O 3 0.00000 1.12795 42. BD*( 1) N 1 - O 2 0.01971 0.16642 43. BD*( 1) N 1 - O 3 0.01971 0.16642 44. BD*( 2) N 1 - O 3 0.53539 -0.50214 9(v),13(g),32(g),19(g),38(g) 22(v),28(v) 45. BD*( 3) N 1 - O 3 0.53539 -0.50214 10(v),14(g),33(g),18(g) 39(g),23(v),29(v) ------------------------------- Total Lewis 20.84865 ( 94.7666%) Valence non-Lewis 1.11019 ( 5.0463%) Rydberg non-Lewis 0.04116 ( 0.1871%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\N1O2(1+)\BESSELMAN\17-Dec-201 6\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\O2N(+1)\\1,1\N\O,1,1.129103\O,1,1.129103,2,180.\\Version=EM64L-G09Re vD.01\State=1-SGG\HF=-204.7118274\RMSD=1.013e-09\Dipole=0.,0.,0.\Quadr upole=-0.4713923,-0.4713923,0.9427846,0.,0.,0.\PG=D*H [O(N1),C*(O1.O1) ]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 17 14:51:52 2016.