Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/323248/Gau-11765.inp" -scrdir="/scratch/webmo-13362/323248/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11766. 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 29-Dec-2018 ****************************************** ------------------------------------------------------------------ #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; ------------------------ O2N(+1) EAS electrophile ------------------------ 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=1431462. 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 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/323248/Gau-11766.EIn" output file "/scratch/webmo-13362/323248/Gau-11766.EOu" message file "/scratch/webmo-13362/323248/Gau-11766.EMs" fchk file "/scratch/webmo-13362/323248/Gau-11766.EFC" mat. el file "/scratch/webmo-13362/323248/Gau-11766.EUF" Writing Wrt12E file "/scratch/webmo-13362/323248/Gau-11766.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 1035 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: O2N(+1) EAS electrophile NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -15.02658 2 N 1 s Val( 2s) 0.98074 -0.81263 3 N 1 s Ryd( 3s) 0.00101 2.12114 4 N 1 s Ryd( 4s) 0.00000 1.20721 5 N 1 px Val( 2p) 1.07917 -0.70633 6 N 1 px Ryd( 3p) 0.00037 0.29456 7 N 1 py Val( 2p) 1.07917 -0.70633 8 N 1 py Ryd( 3p) 0.00037 0.29456 9 N 1 pz Val( 2p) 0.97378 -0.50781 10 N 1 pz Ryd( 3p) 0.01806 0.30870 11 N 1 dxy Ryd( 3d) 0.00000 1.25459 12 N 1 dxz Ryd( 3d) 0.00843 1.98964 13 N 1 dyz Ryd( 3d) 0.00843 1.98964 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.25459 15 N 1 dz2 Ryd( 3d) 0.00125 3.13986 16 O 2 s Cor( 1s) 2.00000 -19.69210 17 O 2 s Val( 2s) 1.74172 -1.13735 18 O 2 s Ryd( 3s) 0.00127 1.54743 19 O 2 s Ryd( 4s) 0.00003 3.65003 20 O 2 px Val( 2p) 1.44770 -0.71062 21 O 2 px Ryd( 3p) 0.00179 0.60555 22 O 2 py Val( 2p) 1.44770 -0.71062 23 O 2 py Ryd( 3p) 0.00179 0.60555 24 O 2 pz Val( 2p) 1.26360 -0.66842 25 O 2 pz Ryd( 3p) 0.00069 0.61514 26 O 2 dxy Ryd( 3d) 0.00000 1.37747 27 O 2 dxz Ryd( 3d) 0.00652 1.69356 28 O 2 dyz Ryd( 3d) 0.00652 1.69356 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.37747 30 O 2 dz2 Ryd( 3d) 0.00527 2.27090 31 O 3 s Cor( 1s) 2.00000 -19.69210 32 O 3 s Val( 2s) 1.74172 -1.13735 33 O 3 s Ryd( 3s) 0.00127 1.54743 34 O 3 s Ryd( 4s) 0.00003 3.65003 35 O 3 px Val( 2p) 1.44770 -0.71062 36 O 3 px Ryd( 3p) 0.00179 0.60555 37 O 3 py Val( 2p) 1.44770 -0.71062 38 O 3 py Ryd( 3p) 0.00179 0.60555 39 O 3 pz Val( 2p) 1.26360 -0.66842 40 O 3 pz Ryd( 3p) 0.00069 0.61514 41 O 3 dxy Ryd( 3d) 0.00000 1.37747 42 O 3 dxz Ryd( 3d) 0.00652 1.69356 43 O 3 dyz Ryd( 3d) 0.00652 1.69356 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.37747 45 O 3 dz2 Ryd( 3d) 0.00527 2.27090 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.84921 2.00000 4.11287 0.03793 6.15079 O 2 0.07540 2.00000 5.90073 0.02388 7.92460 O 3 0.07540 2.00000 5.90073 0.02388 7.92460 ==================================================================== * Total * 1.00000 5.99999 15.91432 0.08569 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.91432 ( 99.4645% of 16) Natural Minimal Basis 21.91431 ( 99.6105% of 22) Natural Rydberg Basis 0.08569 ( 0.3895% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.98)2p( 3.13)3p( 0.02)3d( 0.02) 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 20.84681 1.15319 3 4 0 4 2 2 2 2 1.45 19.75884 2.24116 3 2 0 6 0 2 3 3 1.90 20.84681 1.15319 3 4 0 4 2 2 4 2 1.90 20.84681 1.15319 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 14.84682 ( 92.793% of 16) ================== ============================= Total Lewis 20.84681 ( 94.758% of 22) ----------------------------------------------------- Valence non-Lewis 1.10143 ( 5.007% of 22) Rydberg non-Lewis 0.05175 ( 0.235% of 22) ================== ============================= Total non-Lewis 1.15319 ( 5.242% of 22) ------------------------------------------------------- (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. (1.97162) LP ( 1) O 2 s( 75.39%)p 0.33( 24.58%)d 0.00( 0.04%) 0.0000 0.8682 0.0086 -0.0006 0.0000 0.0000 0.0000 0.0000 0.4956 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0189 5. (1.97162) LP ( 1) O 3 s( 75.39%)p 0.33( 24.58%)d 0.00( 0.04%) 0.0000 0.8682 0.0086 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.4956 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0189 6. (1.45417) LP ( 2) O 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0667 0.0000 0.0000 0.0000 7. (1.45417) LP ( 3) O 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0003 0.0000 0.0000 0.0000 0.0000 0.0667 0.0000 0.0000 8. (1.99947) BD ( 1) N 1- O 2 ( 48.44%) 0.6960* N 1 s( 49.95%)p 1.00( 50.00%)d 0.00( 0.05%) 0.0000 0.7067 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.7060 0.0390 0.0000 0.0000 0.0000 0.0000 0.0224 ( 51.56%) 0.7181* O 2 s( 24.64%)p 3.04( 74.92%)d 0.02( 0.43%) 0.0000 0.4956 -0.0280 0.0023 0.0000 0.0000 0.0000 0.0000 -0.8655 0.0126 0.0000 0.0000 0.0000 0.0000 0.0659 9. (1.99815) BD ( 2) N 1- O 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 0.0000 ( 62.89%) 0.7930* O 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 0.0000 10. (1.99815) BD ( 3) N 1- O 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 ( 62.89%) 0.7930* O 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0136 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 11. (1.99947) BD ( 1) N 1- O 3 ( 48.44%) 0.6960* N 1 s( 49.95%)p 1.00( 50.00%)d 0.00( 0.05%) 0.0000 0.7067 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7060 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0224 ( 51.56%) 0.7181* O 3 s( 24.64%)p 3.04( 74.92%)d 0.02( 0.43%) 0.0000 0.4956 -0.0280 0.0023 0.0000 0.0000 0.0000 0.0000 0.8655 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0659 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01929) BD*( 1) N 1- O 2 ( 51.56%) 0.7181* N 1 s( 49.95%)p 1.00( 50.00%)d 0.00( 0.05%) 0.0000 0.7067 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.7060 0.0390 0.0000 0.0000 0.0000 0.0000 0.0224 ( 48.44%) -0.6960* O 2 s( 24.64%)p 3.04( 74.92%)d 0.02( 0.43%) 0.0000 0.4956 -0.0280 0.0023 0.0000 0.0000 0.0000 0.0000 -0.8655 0.0126 0.0000 0.0000 0.0000 0.0000 0.0659 13. (0.53142) BD*( 2) N 1- O 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 0.0000 ( 37.11%) -0.6092* O 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 0.0000 14. (0.53142) BD*( 3) N 1- O 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0185 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 ( 37.11%) -0.6092* O 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0136 0.0000 0.0000 0.0000 0.0000 -0.0692 0.0000 0.0000 15. (0.01929) BD*( 1) N 1- O 3 ( 51.56%) 0.7181* N 1 s( 49.95%)p 1.00( 50.00%)d 0.00( 0.05%) 0.0000 0.7067 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7060 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0224 ( 48.44%) -0.6960* O 3 s( 24.64%)p 3.04( 74.92%)d 0.02( 0.43%) 0.0000 0.4956 -0.0280 0.0023 0.0000 0.0000 0.0000 0.0000 0.8655 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0659 16. (0.01657) 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 -0.0552 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.01227) RY ( 2) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 18. (0.01227) RY ( 3) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0011 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 19. (0.00141) RY ( 4) N 1 s( 72.41%)p 0.00( 0.00%)d 0.38( 27.59%) 0.0000 -0.0194 0.8507 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5253 20. (0.00000) RY ( 5) N 1 s( 57.49%)p 0.00( 0.00%)d 0.74( 42.51%) 21. (0.00000) RY ( 6) N 1 s( 70.20%)p 0.00( 0.00%)d 0.42( 29.80%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY (10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00214) RY ( 1) O 2 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 0.0000 0.0000 0.0000 0.0000 0.0256 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.1757 0.0000 0.0000 0.0000 27. (0.00214) RY ( 2) O 2 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9841 0.0000 0.0000 0.0000 0.0000 0.1757 0.0000 0.0000 28. (0.00061) RY ( 3) O 2 s( 48.72%)p 0.83( 40.49%)d 0.22( 10.79%) 0.0000 0.0091 0.6765 0.1717 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.6363 0.0000 0.0000 0.0000 0.0000 0.3285 29. (0.00002) RY ( 4) O 2 s( 62.38%)p 0.39( 24.56%)d 0.21( 13.06%) 30. (0.00000) RY ( 5) O 2 s( 63.92%)p 0.54( 34.74%)d 0.02( 1.34%) 31. (0.00000) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 33. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 34. (0.00000) RY ( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (10) O 2 s( 24.94%)p 0.03( 0.71%)d 2.98( 74.35%) 36. (0.00185) RY ( 1) O 3 s( 0.00%)p 1.00( 96.88%)d 0.03( 3.12%) 0.0000 0.0000 0.0000 0.0000 0.0115 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1766 0.0000 0.0000 0.0000 37. (0.00185) RY ( 2) O 3 s( 0.00%)p 1.00( 96.88%)d 0.03( 3.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.9842 0.0000 0.0000 0.0000 0.0000 -0.1766 0.0000 0.0000 38. (0.00061) RY ( 3) O 3 s( 48.72%)p 0.83( 40.49%)d 0.22( 10.79%) 0.0000 0.0091 0.6765 0.1717 0.0000 0.0000 0.0000 0.0000 0.0005 0.6363 0.0000 0.0000 0.0000 0.0000 0.3285 39. (0.00002) RY ( 4) O 3 s( 62.38%)p 0.39( 24.56%)d 0.21( 13.06%) 40. (0.00000) RY ( 5) O 3 s( 63.92%)p 0.54( 34.74%)d 0.02( 1.34%) 41. (0.00000) RY ( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 43. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 44. (0.00000) RY ( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (10) O 3 s( 24.94%)p 0.03( 0.71%)d 2.98( 74.35%) 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 3 -- -- 89.2 180.0 -- -- -- -- 7. LP ( 3) O 3 -- -- 89.2 90.0 -- -- -- -- 9. BD ( 2) N 1- O 2 0.0 0.0 88.6 180.0 88.6 90.8 180.0 89.2 10. BD ( 3) N 1- O 2 0.0 0.0 88.6 270.0 88.6 90.8 90.0 89.2 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 2:- N 1-: O 3 50.5/49.5 3.9837 9 6 10 11 6 2. O 2:- N 1-: O 3 50.5/49.5 3.9837 10 7 12 13 7 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 4. LP ( 1) O 2 12. BD*( 1) N 1- O 2 0.84 1.26 0.029 4. LP ( 1) O 2 15. BD*( 1) N 1- O 3 15.39 1.26 0.124 4. LP ( 1) O 2 16. RY ( 1) N 1 7.72 1.39 0.093 4. LP ( 1) O 2 19. RY ( 4) N 1 1.04 3.69 0.055 4. LP ( 1) O 2 21. RY ( 6) N 1 0.57 2.71 0.035 5. LP ( 1) O 3 12. BD*( 1) N 1- O 2 15.39 1.26 0.124 5. LP ( 1) O 3 15. BD*( 1) N 1- O 3 0.84 1.26 0.029 5. LP ( 1) O 3 16. RY ( 1) N 1 7.72 1.39 0.093 5. LP ( 1) O 3 19. RY ( 4) N 1 1.04 3.69 0.055 5. LP ( 1) O 3 21. RY ( 6) N 1 0.57 2.71 0.035 6. LP ( 2) O 3 13. BD*( 2) N 1- O 2 192.67 0.22 0.182 6. LP ( 2) O 3 17. RY ( 2) N 1 9.51 2.69 0.143 6. LP ( 2) O 3 23. RY ( 8) N 1 2.16 1.01 0.042 6. LP ( 2) O 3 36. RY ( 1) O 3 2.12 1.32 0.047 6. LP ( 2) O 3 42. RY ( 7) O 3 2.24 2.41 0.066 7. LP ( 3) O 3 14. BD*( 3) N 1- O 2 192.67 0.22 0.182 7. LP ( 3) O 3 18. RY ( 3) N 1 9.51 2.69 0.143 7. LP ( 3) O 3 24. RY ( 9) N 1 2.16 1.01 0.042 7. LP ( 3) O 3 37. RY ( 2) O 3 2.12 1.32 0.047 7. LP ( 3) O 3 43. RY ( 8) O 3 2.24 2.41 0.066 8. BD ( 1) N 1- O 2 38. RY ( 3) O 3 1.03 3.28 0.052 9. BD ( 2) N 1- O 2 13. BD*( 2) N 1- O 2 7.53 0.42 0.050 9. BD ( 2) N 1- O 2 36. RY ( 1) O 3 1.76 1.52 0.046 10. BD ( 3) N 1- O 2 14. BD*( 3) N 1- O 2 7.53 0.42 0.050 10. BD ( 3) N 1- O 2 37. RY ( 2) O 3 1.76 1.52 0.046 11. BD ( 1) N 1- O 3 28. RY ( 3) O 2 1.03 3.28 0.052 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (NO2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -15.02658 2. CR ( 1) O 2 2.00000 -19.69210 3. CR ( 1) O 3 2.00000 -19.69210 4. LP ( 1) O 2 1.97162 -1.08261 15(v),16(v),19(v),12(g) 21(v) 5. LP ( 1) O 3 1.97162 -1.08261 12(v),16(v),19(v),15(g) 21(v) 6. LP ( 2) O 3 1.45417 -0.71166 13(v),17(v),42(g),23(v) 36(g) 7. LP ( 3) O 3 1.45417 -0.71166 14(v),18(v),43(g),24(v) 37(g) 8. BD ( 1) N 1- O 2 1.99947 -1.54371 38(v) 9. BD ( 2) N 1- O 2 1.99815 -0.91317 13(g),36(v) 10. BD ( 3) N 1- O 2 1.99815 -0.91317 14(g),37(v) 11. BD ( 1) N 1- O 3 1.99947 -1.54371 28(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- O 2 0.01929 0.17671 13. BD*( 2) N 1- O 2 0.53142 -0.49608 14. BD*( 3) N 1- O 2 0.53142 -0.49608 15. BD*( 1) N 1- O 3 0.01929 0.17671 16. RY ( 1) N 1 0.01657 0.31062 17. RY ( 2) N 1 0.01227 1.97996 18. RY ( 3) N 1 0.01227 1.97996 19. RY ( 4) N 1 0.00141 2.60555 20. RY ( 5) N 1 0.00000 2.22671 21. RY ( 6) N 1 0.00000 1.62370 22. RY ( 7) N 1 0.00000 1.25459 23. RY ( 8) N 1 0.00000 0.29710 24. RY ( 9) N 1 0.00000 0.29710 25. RY (10) N 1 0.00000 1.25459 26. RY ( 1) O 2 0.00214 0.60236 27. RY ( 2) O 2 0.00214 0.60236 28. RY ( 3) O 2 0.00061 1.73877 29. RY ( 4) O 2 0.00002 2.46414 30. RY ( 5) O 2 0.00000 2.03529 31. RY ( 6) O 2 0.00000 1.37747 32. RY ( 7) O 2 0.00000 1.69620 33. RY ( 8) O 2 0.00000 1.69620 34. RY ( 9) O 2 0.00000 1.37747 35. RY (10) O 2 0.00000 1.83408 36. RY ( 1) O 3 0.00185 0.60395 37. RY ( 2) O 3 0.00185 0.60395 38. RY ( 3) O 3 0.00061 1.73877 39. RY ( 4) O 3 0.00002 2.46414 40. RY ( 5) O 3 0.00000 2.03529 41. RY ( 6) O 3 0.00000 1.37747 42. RY ( 7) O 3 0.00000 1.69620 43. RY ( 8) O 3 0.00000 1.69620 44. RY ( 9) O 3 0.00000 1.37747 45. RY (10) O 3 0.00000 1.83408 ------------------------------- Total Lewis 20.84681 ( 94.7582%) Valence non-Lewis 1.10143 ( 5.0065%) Rydberg non-Lewis 0.05175 ( 0.2352%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 2 1 3 3 END BOND T 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 9 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 93 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.93 kcal/mol for reference 1 Delocalization list threshold set to 27.81 kcal/mol for reference 2 Delocalization list threshold set to 27.81 kcal/mol for reference 3 Delocalization list threshold set to 1.93 kcal/mol for reference 4 Delocalization list threshold set to 1.93 kcal/mol for reference 5 Delocalization list threshold set to 1.93 kcal/mol for reference 6 Delocalization list threshold set to 27.81 kcal/mol for reference 7 Delocalization list threshold set to 27.81 kcal/mol for reference 8 Reference 1: rho*=1.15319, f(w)=0.95408 converged after 66 iterations Reference 2: rho*=1.53440, f(w)=0.94690 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 3: rho*=1.53440, f(w)=0.94690 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=1.15319, f(w)=0.95408 converged after 66 iterations Reference 5: rho*=1.15319, f(w)=0.95408 converged after 66 iterations Reference 6: rho*=1.15319, f(w)=0.95408 converged after 66 iterations Reference 7: rho*=1.53440, f(w)=0.94690 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 8: rho*=1.53440, f(w)=0.94690 converged after 6 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 8): D(W)=0.11985, F(W)=0.12177 converged after 201 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 1.93 kcal/mol for reference 1 Delocalization list threshold set to 1.93 kcal/mol for reference 4 Delocalization list threshold set to 1.93 kcal/mol for reference 5 Delocalization list threshold set to 1.93 kcal/mol for reference 6 Reference 1: rho*=1.15319, f(w)=0.95408 converged after 174 iterations Reference 4: rho*=1.15319, f(w)=0.95408 converged after 177 iterations Reference 5: rho*=1.15319, f(w)=0.95408 converged after 177 iterations Reference 6: rho*=1.15319, f(w)=0.95408 converged after 175 iterations Multi-ref( 8): D(W)=0.11985, F(W)=0.12177 converged after 193 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.16947 1.15319 0.16081 0.95408 0.96002 0.96002 2 0.08053 1.53440 0.22449 0.94690 0.94910 0.94910 3 0.08053 1.53440 0.22449 0.94690 0.94910 0.94910 4 0.16947 1.15319 0.16081 0.95408 0.96002 0.96002 5 0.16947 1.15319 0.16081 0.95408 0.96002 0.96002 6 0.16947 1.15319 0.16081 0.95408 0.96002 0.96002 7 0.08053 1.53440 0.22449 0.94690 0.94910 0.94910 8 0.08053 1.53440 0.22449 0.94690 0.94910 0.94910 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. N 0 2 2 2. O 2 2 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 41.30 2*(2) 20.75 ( N 1- O 2), N 1- O 3, O 2, ( O 3) 3*(2) 20.75 N 1- O 2, ( N 1- O 3), ( O 2), O 3 4*(2) 7.35 ( N 1- O 2), O 2- O 3, N 1, ( O 3) 5*(2) 7.27 ( N 1- O 3), O 2- O 3, N 1, ( O 2) 6 2.18 ( N 1- O 2), ( N 1- O 3), O 2- O 3, O 2- O 3, N 1, N 1, ( O 2), ( O 3) 7 0.19 N 1- O 2, N 1- O 2, ( N 1- O 3), ( N 1- O 3), ( O 2), ( O 2), O 3, O 3 8 0.10 ( N 1- O 2), ( N 1- O 2), N 1- O 3, N 1- O 3, O 2, O 2, ( O 3), ( O 3) 9-10 0.11 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. N t 0.1911 1.9045 1.9045 c --- 1.4596 1.4596 i --- 0.4449 0.4449 2. O t 1.9045 1.9045 0.1911 c 1.4596 --- 0.1663 i 0.4449 --- 0.0247 3. O t 1.9045 0.1911 1.9045 c 1.4596 0.1663 --- i 0.4449 0.0247 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.8089 2.9191 0.8898 2. O 2.0955 1.6259 0.4696 3. O 2.0955 1.6259 0.4696 $NRTSTR STR ! Wgt = 41.30% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 20.75% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt = 20.75% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt = 7.35% LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt = 7.27% LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END $END Maximum scratch memory used by NBO was 1035783 words (7.90 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/323248/Gau-11766.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2N(+1) EAS electrophile NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 1 Multip= 1 NE= 22 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -204.711827412 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\N1O2(1+)\BESSELMAN\29-Dec-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\O2N(+1) EAS electrophile\\1,1\N\O,1,1.129103\O,1,1.129103,2,180.\\Ve rsion=EM64L-G09RevD.01\State=1-SGG\HF=-204.7118274\RMSD=1.013e-09\Dipo le=0.,0.,0.\Quadrupole=-0.4713923,-0.4713923,0.9427846,0.,0.,0.\PG=D*H [O(N1),C*(O1.O1)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 29 12:20:11 2018.