Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395545/Gau-447260.inp" -scrdir="/scratch/webmo-1704971/395545/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 447261. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ CHON fulminic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.15505 O 0. 0. 2.35942 H 0. 0. -1.06127 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.155052 3 8 0 0.000000 0.000000 2.359420 4 1 0 0.000000 0.000000 -1.061270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359420 1.204368 0.000000 4 H 1.061270 2.216322 3.420690 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 0.000000 0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048864 11.5048864 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5135822004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. 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. SCF Done: E(RB3LYP) = -168.632545735 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 Alpha occ. eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 Alpha occ. eigenvalues -- -0.28703 Alpha virt. eigenvalues -- -0.01185 -0.01185 0.00045 0.02077 0.07404 Alpha virt. eigenvalues -- 0.07404 0.07695 0.15000 0.15703 0.15703 Alpha virt. eigenvalues -- 0.17780 0.22786 0.25566 0.25566 0.25650 Alpha virt. eigenvalues -- 0.39093 0.44288 0.52016 0.52016 0.59702 Alpha virt. eigenvalues -- 0.59702 0.62511 0.77264 0.78745 0.78745 Alpha virt. eigenvalues -- 0.81386 0.81386 0.83361 1.02575 1.02575 Alpha virt. eigenvalues -- 1.04067 1.05753 1.07932 1.07932 1.25629 Alpha virt. eigenvalues -- 1.42297 1.42297 1.50306 1.60403 1.60403 Alpha virt. eigenvalues -- 1.74995 2.02183 2.02183 2.25369 2.25369 Alpha virt. eigenvalues -- 2.46292 2.52034 2.67800 2.75174 2.75174 Alpha virt. eigenvalues -- 3.01756 3.20313 3.20313 3.45409 3.45409 Alpha virt. eigenvalues -- 3.67346 3.88424 3.89424 3.89424 4.66824 Alpha virt. eigenvalues -- 4.66824 4.70082 5.01789 5.01789 5.13151 Alpha virt. eigenvalues -- 5.13151 5.57952 6.07818 6.71109 6.71109 Alpha virt. eigenvalues -- 6.97354 6.97354 7.23648 24.24728 35.70391 Alpha virt. eigenvalues -- 50.07154 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 1 1 C 1S 0.00006 -0.00006 0.56284 -0.02121 -0.08238 2 2S -0.00025 0.00054 0.46266 -0.03137 -0.12636 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 -0.00023 0.00008 0.00014 0.03270 0.11197 6 3S 0.00540 -0.00268 0.02718 0.05815 0.33526 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 0.00540 -0.00367 0.00969 0.02398 0.12647 10 4S 0.01368 0.00022 0.04036 0.00096 0.18290 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00899 0.00501 0.02494 -0.01682 0.04553 14 5S 0.00644 0.00238 0.00328 -0.01412 0.04613 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00262 0.00145 0.00320 -0.00655 0.01572 18 6D 0 0.00025 -0.00103 0.00255 0.00509 0.02235 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00157 -0.00392 0.00856 0.01832 0.01453 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00003 0.55735 -0.00030 -0.08604 -0.06732 29 2S -0.00005 0.46548 0.00006 -0.13454 -0.10647 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00020 0.00070 -0.00109 0.06416 -0.17199 33 3S 0.00296 0.01729 0.00025 0.36628 0.30361 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00026 -0.00162 0.00661 0.09689 -0.22195 37 4S -0.01344 0.00471 -0.04787 0.17627 0.14203 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.01468 0.00996 0.02697 -0.03241 0.00096 41 5S -0.02074 -0.00808 -0.01147 0.07835 -0.10629 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00182 -0.00128 0.00456 0.02277 0.01240 45 6D 0 0.00022 0.00089 -0.00013 0.01704 0.00609 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00441 0.00405 -0.00724 0.02696 -0.00648 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.55133 -0.00004 -0.00001 -0.08934 0.05356 56 2S 0.46962 -0.00006 -0.00018 -0.14243 0.08595 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00153 -0.00057 0.00012 -0.08126 0.02193 60 3S 0.01511 0.00101 0.00238 0.40684 -0.25167 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00125 0.00186 -0.00139 -0.12056 0.03431 64 4S -0.01419 -0.01418 -0.00517 0.28857 -0.22804 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00347 0.00708 0.00239 -0.05956 0.03405 68 5S 0.01293 0.00440 -0.00387 -0.08370 0.02063 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ -0.00319 -0.00169 0.00006 0.02499 -0.00932 72 6D 0 0.00036 0.00025 0.00010 0.00961 -0.00280 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00027 -0.00233 -0.00039 0.01812 -0.00582 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00017 0.00010 -0.00046 0.00135 0.01795 83 2S 0.00421 0.00401 -0.00641 -0.01912 0.01019 84 3S 0.00140 0.00222 0.01082 -0.00064 0.00692 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00109 0.00048 -0.00253 -0.00318 -0.00050 6 7 8 9 10 O O O O O Eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 1 1 C 1S -0.07091 -0.00547 0.00000 0.00000 0.00000 2 2S -0.11160 -0.00885 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.10595 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.10595 -0.17863 5 2PZ -0.16024 0.09332 0.00000 0.00000 0.00000 6 3S 0.30164 0.03890 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15742 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15742 -0.24700 9 3PZ -0.19069 0.11521 0.00000 0.00000 0.00000 10 4S 0.24724 0.00585 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.08149 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.08149 -0.23538 13 4PZ -0.08384 0.05892 0.00000 0.00000 0.00000 14 5S 0.00899 -0.01234 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00484 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00484 -0.05224 17 5PZ -0.01345 -0.00566 0.00000 0.00000 0.00000 18 6D 0 0.00584 0.00474 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.01667 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.01667 -0.00842 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00040 -0.00425 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.02489 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.02489 0.01394 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.03470 0.03047 0.00000 0.00000 0.00000 29 2S 0.05620 0.04915 0.00000 0.00000 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16 5PY 0.02363 17 5PZ -0.00072 18 6D 0 0.00916 19 6D+1 0.00515 20 6D-1 0.00515 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.01561 24 7D+1 0.01676 25 7D-1 0.01676 26 7D+2 0.00000 27 7D-2 0.00000 28 2 N 1S 1.09463 29 2S 0.89600 30 2PX 0.25852 31 2PY 0.25852 32 2PZ 0.28529 33 3S 0.87912 34 3PX 0.57994 35 3PY 0.57994 36 3PZ 0.58387 37 4S 0.39742 38 4PX 0.35554 39 4PY 0.35554 40 4PZ -0.03850 41 5S 0.02900 42 5PX 0.00526 43 5PY 0.00526 44 5PZ 0.00368 45 6D 0 0.00477 46 6D+1 0.00621 47 6D-1 0.00621 48 6D+2 -0.00000 49 6D-2 0.00000 50 7D 0 0.00800 51 7D+1 0.09366 52 7D-1 0.09366 53 7D+2 -0.00000 54 7D-2 0.00000 55 3 O 1S 1.08405 56 2S 0.90873 57 2PX 0.35641 58 2PY 0.35641 59 2PZ 0.24028 60 3S 1.03070 61 3PX 0.71948 62 3PY 0.71948 63 3PZ 0.53228 64 4S 0.93124 65 4PX 0.53970 66 4PY 0.53970 67 4PZ 0.26083 68 5S -0.08720 69 5PX 0.03220 70 5PY 0.03220 71 5PZ 0.00129 72 6D 0 0.00269 73 6D+1 0.00081 74 6D-1 0.00081 75 6D+2 0.00000 76 6D-2 -0.00000 77 7D 0 0.01286 78 7D+1 0.01443 79 7D-1 0.01443 80 7D+2 0.00000 81 7D-2 0.00000 82 4 H 1S 0.25927 83 2S 0.46451 84 3S 0.04772 85 4PX 0.00639 86 4PY 0.00639 87 4PZ 0.02047 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.189623 0.755547 -0.150129 0.414862 2 N 0.755547 5.617643 0.388403 -0.020061 3 O -0.150129 0.388403 8.003939 0.001599 4 H 0.414862 -0.020061 0.001599 0.408352 Mulliken charges: 1 1 C -0.209903 2 N 0.258468 3 O -0.243812 4 H 0.195248 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014656 2 N 0.258468 3 O -0.243812 Electronic spatial extent (au): = 123.3067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2972 Tot= 3.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9599 YY= -16.9599 ZZ= -14.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9184 YY= -0.9184 ZZ= 1.8368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.2093 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8631 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3187 YYYY= -16.3187 ZZZZ= -94.6743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4396 XXZZ= -25.1864 YYZZ= -25.1864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.051358220041D+01 E-N=-5.165261424471D+02 KE= 1.680449462523D+02 Symmetry A1 KE= 1.528147309802D+02 Symmetry A2 KE= 1.663266851491D-51 Symmetry B1 KE= 7.615107636025D+00 Symmetry B2 KE= 7.615107636025D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173164 29.127599 2 O -14.480735 22.046384 3 O -10.242568 15.945099 4 O -1.173230 2.704812 5 O -0.934414 2.491296 6 O -0.611131 1.425739 7 O -0.541145 2.666436 8 O -0.503368 1.769194 9 O -0.503368 1.769194 10 O -0.287027 2.038359 11 O -0.287027 2.038359 12 V -0.011852 1.451751 13 V -0.011852 1.451751 14 V 0.000447 0.334221 15 V 0.020767 0.385303 16 V 0.074036 0.848370 17 V 0.074036 0.848370 18 V 0.076955 0.844404 19 V 0.150000 0.656389 20 V 0.157027 0.435259 21 V 0.157027 0.435259 22 V 0.177797 1.091405 23 V 0.227857 0.622395 24 V 0.255662 0.539402 25 V 0.255662 0.539402 26 V 0.256505 1.915767 27 V 0.390931 1.505847 28 V 0.442881 1.089722 29 V 0.520162 1.521475 30 V 0.520162 1.521475 31 V 0.597018 1.112766 32 V 0.597018 1.112766 33 V 0.625108 1.354966 34 V 0.772636 2.196852 35 V 0.787446 2.017727 36 V 0.787446 2.017727 37 V 0.813859 1.564187 38 V 0.813859 1.564187 39 V 0.833612 2.766968 40 V 1.025753 1.701135 41 V 1.025753 1.701135 42 V 1.040675 2.034732 43 V 1.057528 2.739242 44 V 1.079318 2.393125 45 V 1.079318 2.393125 46 V 1.256288 3.165360 47 V 1.422968 2.636679 48 V 1.422968 2.636679 49 V 1.503060 3.554861 50 V 1.604028 2.419250 51 V 1.604028 2.419250 52 V 1.749947 4.065784 53 V 2.021830 2.948192 54 V 2.021830 2.948192 55 V 2.253692 3.406279 56 V 2.253692 3.406279 57 V 2.462921 4.510427 58 V 2.520343 4.503446 59 V 2.677997 4.160685 60 V 2.751736 6.162938 61 V 2.751736 6.162938 62 V 3.017559 5.939579 63 V 3.203134 4.905231 64 V 3.203134 4.905231 65 V 3.454088 5.951149 66 V 3.454088 5.951149 67 V 3.673458 6.814127 68 V 3.884242 6.296191 69 V 3.894243 8.324823 70 V 3.894243 8.324823 71 V 4.668242 7.204989 72 V 4.668242 7.204989 73 V 4.700818 10.102403 74 V 5.017894 9.988393 75 V 5.017894 9.988393 76 V 5.131514 9.435580 77 V 5.131514 9.435580 78 V 5.579521 8.879325 79 V 6.078176 12.285217 80 V 6.711086 10.150220 81 V 6.711086 10.150220 82 V 6.973536 10.409709 83 V 6.973536 10.409709 84 V 7.236475 10.777203 85 V 24.247282 60.598746 86 V 35.703908 89.013298 87 V 50.071544 123.663899 Total kinetic energy from orbitals= 1.680449462523D+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: CHON fulminic acid Storage needed: 23175 in NPA, 30580 in NBO (********** available) GSVD: LWork= 377 too small for GESVD, short by 13485 words or 13485 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99880 -10.11888 2 C 1 S Val( 2S) 0.93765 -0.21617 3 C 1 S Ryd( 4S) 0.00220 0.73084 4 C 1 S Ryd( 3S) 0.00013 0.44600 5 C 1 S Ryd( 5S) 0.00000 22.14698 6 C 1 px Val( 2p) 1.01547 -0.15125 7 C 1 px Ryd( 3p) 0.00337 0.39504 8 C 1 px Ryd( 4p) 0.00016 1.14963 9 C 1 px Ryd( 5p) 0.00001 1.76543 10 C 1 py Val( 2p) 1.01547 -0.15125 11 C 1 py Ryd( 3p) 0.00337 0.39504 12 C 1 py Ryd( 4p) 0.00016 1.14963 13 C 1 py Ryd( 5p) 0.00001 1.76543 14 C 1 pz Val( 2p) 1.05652 0.00372 15 C 1 pz Ryd( 3p) 0.00229 0.95803 16 C 1 pz Ryd( 4p) 0.00063 1.58221 17 C 1 pz Ryd( 5p) 0.00008 1.60919 18 C 1 dxy Ryd( 4d) 0.00000 2.48149 19 C 1 dxy Ryd( 3d) 0.00000 1.41567 20 C 1 dxz Ryd( 4d) 0.00147 2.68562 21 C 1 dxz Ryd( 3d) 0.00002 2.07095 22 C 1 dyz Ryd( 4d) 0.00147 2.68562 23 C 1 dyz Ryd( 3d) 0.00002 2.07095 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.48149 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.41567 26 C 1 dz2 Ryd( 4d) 0.00099 3.74556 27 C 1 dz2 Ryd( 3d) 0.00010 2.73058 28 N 2 S Cor( 1S) 1.99900 -14.31034 29 N 2 S Val( 2S) 1.07237 -0.44919 30 N 2 S Ryd( 3S) 0.00278 1.03733 31 N 2 S Ryd( 5S) 0.00001 35.07164 32 N 2 S Ryd( 4S) 0.00001 1.04291 33 N 2 px Val( 2p) 1.26896 -0.28269 34 N 2 px Ryd( 3p) 0.00038 0.57169 35 N 2 px Ryd( 4p) 0.00022 0.72003 36 N 2 px Ryd( 5p) 0.00001 3.44605 37 N 2 py Val( 2p) 1.26896 -0.28269 38 N 2 py Ryd( 3p) 0.00038 0.57169 39 N 2 py Ryd( 4p) 0.00022 0.72003 40 N 2 py Ryd( 5p) 0.00001 3.44605 41 N 2 pz Val( 2p) 1.16699 -0.26544 42 N 2 pz Ryd( 4p) 0.01101 1.24316 43 N 2 pz Ryd( 3p) 0.00032 0.88130 44 N 2 pz Ryd( 5p) 0.00013 4.07644 45 N 2 dxy Ryd( 3d) 0.00000 1.99552 46 N 2 dxy Ryd( 4d) 0.00000 3.70081 47 N 2 dxz Ryd( 3d) 0.00501 2.23523 48 N 2 dxz Ryd( 4d) 0.00001 4.64742 49 N 2 dyz Ryd( 3d) 0.00501 2.23523 50 N 2 dyz Ryd( 4d) 0.00001 4.64742 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.99552 52 N 2 dx2y2 Ryd( 4d) 0.00000 3.70081 53 N 2 dz2 Ryd( 3d) 0.00072 3.55704 54 N 2 dz2 Ryd( 4d) 0.00037 5.04753 55 O 3 S Cor( 1S) 1.99981 -18.97064 56 O 3 S Val( 2S) 1.73796 -0.88069 57 O 3 S Ryd( 4S) 0.00444 1.86432 58 O 3 S Ryd( 3S) 0.00001 1.25984 59 O 3 S Ryd( 5S) 0.00000 49.63525 60 O 3 px Val( 2p) 1.69661 -0.29555 61 O 3 px Ryd( 3p) 0.00471 0.58316 62 O 3 px Ryd( 5p) 0.00002 3.57448 63 O 3 px Ryd( 4p) 0.00000 2.14970 64 O 3 py Val( 2p) 1.69661 -0.29555 65 O 3 py Ryd( 3p) 0.00471 0.58316 66 O 3 py Ryd( 5p) 0.00002 3.57448 67 O 3 py Ryd( 4p) 0.00000 2.14970 68 O 3 pz Val( 2p) 1.24445 -0.26724 69 O 3 pz Ryd( 3p) 0.00206 0.64528 70 O 3 pz Ryd( 5p) 0.00013 3.82181 71 O 3 pz Ryd( 4p) 0.00005 2.45865 72 O 3 dxy Ryd( 3d) 0.00000 1.78258 73 O 3 dxy Ryd( 4d) 0.00000 6.43319 74 O 3 dxz Ryd( 3d) 0.00329 2.04572 75 O 3 dxz Ryd( 4d) 0.00008 6.80906 76 O 3 dyz Ryd( 3d) 0.00329 2.04572 77 O 3 dyz Ryd( 4d) 0.00008 6.80906 78 O 3 dx2y2 Ryd( 3d) 0.00000 1.78258 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.43319 80 O 3 dz2 Ryd( 3d) 0.00156 2.85590 81 O 3 dz2 Ryd( 4d) 0.00017 7.10757 82 H 4 S Val( 1S) 0.75521 -0.02214 83 H 4 S Ryd( 3S) 0.00044 1.51915 84 H 4 S Ryd( 2S) 0.00004 0.91540 85 H 4 px Ryd( 2p) 0.00019 1.68704 86 H 4 py Ryd( 2p) 0.00019 1.68704 87 H 4 pz Ryd( 2p) 0.00059 2.78797 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom O 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.04037 1.99880 4.02511 0.01646 6.04037 N 2 0.19712 1.99900 4.77727 0.02660 6.80288 O 3 -0.40010 1.99981 6.37563 0.02466 8.40010 H 4 0.24335 0.00000 0.75521 0.00145 0.75665 ======================================================================= * Total * 0.00000 5.99761 15.93322 0.06917 22.00000 Natural Population -------------------------------------------------------- Core 5.99761 ( 99.9601% of 6) Valence 15.93322 ( 99.5827% of 16) Natural Minimal Basis 21.93083 ( 99.6856% of 22) Natural Rydberg Basis 0.06917 ( 0.3144% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.09)3p( 0.01) N 2 [core]2S( 1.07)2p( 3.70)3d( 0.01)4p( 0.01) O 3 [core]2S( 1.74)2p( 4.64)3p( 0.01)3d( 0.01) H 4 1S( 0.76) 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 21.34585 0.65415 3 5 0 3 2 2 0.61 2(2) 1.90 20.48333 1.51667 3 5 0 3 2 2 1.35 3(3) 1.90 21.34585 0.65415 3 5 0 3 2 2 0.61 4(1) 1.80 21.34585 0.65415 3 5 0 3 2 2 0.61 5(2) 1.80 20.48333 1.51667 3 5 0 3 2 2 1.35 6(3) 1.80 21.34585 0.65415 3 5 0 3 2 2 0.61 7(1) 1.70 21.34585 0.65415 3 5 0 3 0 2 0.61 8(2) 1.70 21.34585 0.65415 3 5 0 3 0 2 0.61 9(1) 1.60 21.34585 0.65415 3 5 0 3 0 2 0.61 10(2) 1.60 21.34585 0.65415 3 5 0 3 0 2 0.61 11(1) 1.50 21.34585 0.65415 3 5 0 3 0 2 0.61 12(2) 1.50 21.34585 0.65415 3 5 0 3 0 2 0.61 13(1) 1.90 21.34585 0.65415 3 5 0 3 2 2 0.61 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 5.99762 ( 99.960% of 6) Valence Lewis 15.34823 ( 95.926% of 16) ================== ============================ Total Lewis 21.34585 ( 97.027% of 22) ----------------------------------------------------- Valence non-Lewis 0.61326 ( 2.788% of 22) Rydberg non-Lewis 0.04088 ( 0.186% of 22) ================== ============================ Total non-Lewis 0.65415 ( 2.973% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99376) BD ( 1) C 1 - N 2 ( 37.82%) 0.6150* C 1 s( 42.78%)p 1.34( 57.12%)d 0.00( 0.10%) -0.0001 0.6530 0.0372 0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7542 -0.0485 -0.0042 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0299 0.0105 ( 62.18%) 0.7885* N 2 s( 58.48%)p 0.71( 41.49%)d 0.00( 0.03%) -0.0000 0.7645 0.0183 0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6441 -0.0024 0.0058 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.0129 2. (1.99525) BD ( 2) C 1 - N 2 ( 42.61%) 0.6527* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0040 0.0136 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 57.39%) 0.7576* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0105 0.0001 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99525) BD ( 3) C 1 - N 2 ( 42.61%) 0.6527* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0040 0.0136 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 57.39%) 0.7576* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0105 0.0001 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0002 0.0000 0.0000 0.0000 0.0000 4. (1.98539) BD ( 1) C 1 - H 4 ( 62.02%) 0.7875* C 1 s( 57.21%)p 0.75( 42.77%)d 0.00( 0.03%) 0.0008 -0.7561 0.0178 0.0024 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6536 -0.0116 -0.0204 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0012 ( 37.98%) 0.6163* H 4 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0018 -0.0002 0.0000 0.0000 -0.0260 5. (1.99743) BD ( 1) N 2 - O 3 ( 49.71%) 0.7050* N 2 s( 41.40%)p 1.41( 58.54%)d 0.00( 0.07%) -0.0001 0.6427 -0.0298 -0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 -0.0563 -0.0053 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0134 ( 50.29%) 0.7092* O 3 s( 25.20%)p 2.96( 74.65%)d 0.01( 0.15%) -0.0000 0.4985 -0.0594 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8628 0.0440 -0.0052 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 0.0123 6. (1.99880) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99901) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 9. (1.98101) LP ( 1) O 3 s( 75.10%)p 0.33( 24.90%)d 0.00( 0.01%) -0.0003 0.8664 0.0169 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4989 -0.0007 0.0068 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0026 10. (1.70007) LP ( 2) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0116 -0.0032 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0432 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.70007) LP ( 3) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0116 -0.0032 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0432 0.0044 0.0000 0.0000 0.0000 0.0000 12. (0.00372) RY*( 1) C 1 s( 0.00%)p 1.00( 97.36%)d 0.03( 2.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.9764 -0.1354 -0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1580 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00372) RY*( 2) C 1 s( 0.00%)p 1.00( 97.36%)d 0.03( 2.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.9764 -0.1354 -0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1580 -0.0374 0.0000 0.0000 0.0000 0.0000 14. (0.00110) RY*( 3) C 1 s( 67.37%)p 0.43( 29.25%)d 0.05( 3.38%) 0.0000 -0.0187 0.7897 -0.2225 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0456 -0.4458 0.2409 -0.1834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1465 0.1113 15. (0.00017) RY*( 4) C 1 s( 27.62%)p 1.72( 47.65%)d 0.90( 24.73%) -0.0000 -0.0309 -0.1822 0.4916 0.0189 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 -0.6135 0.3079 0.0692 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4842 -0.1132 16. (0.00005) RY*( 5) C 1 s( 22.92%)p 2.93( 67.16%)d 0.43( 9.92%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 98.34%)p 0.02( 1.50%)d 0.00( 0.15%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 40.05%)p 0.61( 24.54%)d 0.88( 35.41%) 22. (0.00000) RY*(11) C 1 s( 2.98%)p31.17( 93.01%)d 1.34( 4.01%) 23. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 2.67%)d36.52( 97.33%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 2.67%)d36.52( 97.33%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 30. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(21) C 1 s( 39.71%)p 0.81( 32.23%)d 0.71( 28.06%) 33. (0.00000) RY*(22) C 1 s( 1.02%)p 4.67( 4.76%)d92.43( 94.22%) 34. (0.00834) RY*( 1) N 2 s( 2.16%)p45.16( 97.67%)d 0.08( 0.17%) -0.0000 -0.0351 0.1412 0.0212 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0348 -0.9812 0.0987 0.0550 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 -0.0324 35. (0.00575) RY*( 2) N 2 s( 0.00%)p 1.00( 6.65%)d14.04( 93.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.1600 0.1960 -0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9649 -0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00575) RY*( 3) N 2 s( 0.00%)p 1.00( 6.65%)d14.04( 93.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 0.1600 0.1960 -0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9649 -0.0502 0.0000 0.0000 0.0000 0.0000 37. (0.00124) RY*( 4) N 2 s( 83.25%)p 0.16( 12.90%)d 0.05( 3.85%) 0.0000 0.0065 0.9078 -0.0628 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0388 0.1584 0.3076 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1961 0.0015 38. (0.00005) RY*( 5) N 2 s( 14.81%)p 2.84( 42.05%)d 2.91( 43.14%) 39. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 40. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 42. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 43. (0.00000) RY*(10) N 2 s( 97.13%)p 0.00( 0.30%)d 0.03( 2.57%) 44. (0.00000) RY*(11) N 2 s( 93.67%)p 0.00( 0.01%)d 0.07( 6.32%) 45. (0.00001) RY*(12) N 2 s( 4.98%)p19.06( 94.95%)d 0.01( 0.07%) 46. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 50. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 52. (0.00000) RY*(19) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00001) RY*(21) N 2 s( 3.68%)p13.83( 50.84%)d12.37( 45.49%) 55. (0.00000) RY*(22) N 2 s( 0.44%)p 2.85( 1.26%)d99.99( 98.30%) 56. (0.00467) RY*( 1) O 3 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9806 0.0355 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1607 0.1047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00467) RY*( 2) O 3 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9806 0.0355 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1607 0.1047 0.0000 0.0000 0.0000 0.0000 58. (0.00061) RY*( 3) O 3 s( 89.81%)p 0.09( 7.80%)d 0.03( 2.39%) -0.0000 0.0097 0.9437 -0.0827 -0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0490 0.1070 0.1406 0.2106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1388 -0.0685 59. (0.00011) RY*( 4) O 3 s( 2.13%)p38.41( 81.98%)d 7.44( 15.89%) -0.0000 0.0255 0.1425 -0.0112 0.0162 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0540 -0.8555 -0.2223 0.1886 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.3986 -0.0060 60. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 61. (0.00000) RY*( 6) O 3 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 62. (0.00000) RY*( 7) O 3 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 63. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*(11) O 3 s( 1.14%)p85.62( 97.92%)d 0.82( 0.94%) 67. (0.00001) RY*(12) O 3 s( 5.68%)p16.54( 93.95%)d 0.07( 0.37%) 68. (0.00000) RY*(13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 2.80%)d34.69( 97.20%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.07%)d92.22( 98.93%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 2.80%)d34.69( 97.20%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 1.07%)d92.22( 98.93%) 74. (0.00000) RY*(19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*(21) O 3 s( 0.60%)p31.40( 18.69%)d99.99( 80.71%) 77. (0.00000) RY*(22) O 3 s( 0.45%)p 0.09( 0.04%)d99.99( 99.52%) 78. (0.00045) RY*( 1) H 4 s( 96.78%)p 0.03( 3.22%) 0.0029 0.9838 -0.0049 0.0000 0.0000 -0.1794 79. (0.00019) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 80. (0.00019) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 81. (0.00006) RY*( 4) H 4 s( 45.78%)p 1.18( 54.22%) 82. (0.00003) RY*( 5) H 4 s( 57.51%)p 0.74( 42.49%) 83. (0.02065) BD*( 1) C 1 - N 2 ( 62.18%) 0.7885* C 1 s( 42.78%)p 1.34( 57.12%)d 0.00( 0.10%) -0.0001 0.6530 0.0372 0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7542 -0.0485 -0.0042 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0299 0.0105 ( 37.82%) -0.6150* N 2 s( 58.48%)p 0.71( 41.49%)d 0.00( 0.03%) -0.0000 0.7645 0.0183 0.0005 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6441 -0.0024 0.0058 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.0129 84. (0.29036) BD*( 2) C 1 - N 2 ( 57.39%) 0.7576* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0040 0.0136 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 42.61%) -0.6527* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0105 0.0001 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (0.29036) BD*( 3) C 1 - N 2 ( 57.39%) 0.7576* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0040 0.0136 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 42.61%) -0.6527* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0105 0.0001 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0002 0.0000 0.0000 0.0000 0.0000 86. (0.00272) BD*( 1) C 1 - H 4 ( 37.98%) 0.6163* C 1 s( 57.21%)p 0.75( 42.77%)d 0.00( 0.03%) -0.0008 0.7561 -0.0178 -0.0024 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6536 0.0116 0.0204 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0012 ( 62.02%) -0.7875* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0018 0.0002 -0.0000 -0.0000 0.0260 87. (0.00917) BD*( 1) N 2 - O 3 ( 50.29%) 0.7092* N 2 s( 41.40%)p 1.41( 58.54%)d 0.00( 0.07%) -0.0001 0.6427 -0.0298 -0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 -0.0563 -0.0053 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0134 ( 49.71%) -0.7050* O 3 s( 25.20%)p 2.96( 74.65%)d 0.01( 0.15%) -0.0000 0.4985 -0.0594 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8628 0.0440 -0.0052 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 0.0123 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 84. BD*( 2) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 85. BD*( 3) C 1 - N 2 0.0 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) C 1 - N 2 / 58. RY*( 3) O 3 0.89 3.03 0.047 1. BD ( 1) C 1 - N 2 / 86. BD*( 1) C 1 - H 4 2.45 1.46 0.053 1. BD ( 1) C 1 - N 2 / 87. BD*( 1) N 2 - O 3 3.47 1.59 0.066 2. BD ( 2) C 1 - N 2 / 56. RY*( 1) O 3 3.39 1.14 0.055 2. BD ( 2) C 1 - N 2 / 84. BD*( 2) C 1 - N 2 3.29 0.43 0.036 3. BD ( 3) C 1 - N 2 / 57. RY*( 2) O 3 3.39 1.14 0.055 3. BD ( 3) C 1 - N 2 / 85. BD*( 3) C 1 - N 2 3.29 0.43 0.036 4. BD ( 1) C 1 - H 4 / 18. RY*( 7) C 1 1.09 22.38 0.140 4. BD ( 1) C 1 - H 4 / 34. RY*( 1) N 2 5.08 2.16 0.094 4. BD ( 1) C 1 - H 4 / 37. RY*( 4) N 2 2.72 2.03 0.066 4. BD ( 1) C 1 - H 4 / 83. BD*( 1) C 1 - N 2 7.16 1.49 0.093 4. BD ( 1) C 1 - H 4 / 87. BD*( 1) N 2 - O 3 8.14 1.13 0.086 5. BD ( 1) N 2 - O 3 / 14. RY*( 3) C 1 1.62 2.74 0.060 5. BD ( 1) N 2 - O 3 / 34. RY*( 1) N 2 0.65 2.65 0.037 5. BD ( 1) N 2 - O 3 / 83. BD*( 1) C 1 - N 2 5.78 1.98 0.096 5. BD ( 1) N 2 - O 3 / 86. BD*( 1) C 1 - H 4 0.61 1.49 0.027 6. CR ( 1) C 1 / 34. RY*( 1) N 2 3.01 11.63 0.167 6. CR ( 1) C 1 / 78. RY*( 1) H 4 0.89 11.69 0.091 6. CR ( 1) C 1 / 83. BD*( 1) C 1 - N 2 0.86 10.96 0.087 6. CR ( 1) C 1 / 87. BD*( 1) N 2 - O 3 7.50 10.60 0.252 7. CR ( 1) N 2 / 14. RY*( 3) C 1 2.04 15.91 0.161 7. CR ( 1) N 2 / 15. RY*( 4) C 1 1.22 15.71 0.124 7. CR ( 1) N 2 / 59. RY*( 4) O 3 0.90 15.59 0.106 7. CR ( 1) N 2 / 83. BD*( 1) C 1 - N 2 2.76 15.16 0.183 7. CR ( 1) N 2 / 86. BD*( 1) C 1 - H 4 2.23 14.67 0.162 7. CR ( 1) N 2 / 87. BD*( 1) N 2 - O 3 1.18 14.79 0.118 8. CR ( 1) O 3 / 34. RY*( 1) N 2 2.20 20.48 0.190 8. CR ( 1) O 3 / 37. RY*( 4) N 2 0.60 20.35 0.099 8. CR ( 1) O 3 / 38. RY*( 5) N 2 0.54 21.80 0.097 8. CR ( 1) O 3 / 83. BD*( 1) C 1 - N 2 3.55 19.82 0.238 9. LP ( 1) O 3 / 18. RY*( 7) C 1 0.87 22.53 0.126 9. LP ( 1) O 3 / 34. RY*( 1) N 2 7.33 2.31 0.116 9. LP ( 1) O 3 / 83. BD*( 1) C 1 - N 2 15.96 1.64 0.145 10. LP ( 2) O 3 / 35. RY*( 2) N 2 4.54 2.30 0.099 10. LP ( 2) O 3 / 50. RY*( 17) N 2 0.87 0.68 0.024 10. LP ( 2) O 3 / 56. RY*( 1) O 3 0.55 1.01 0.023 10. LP ( 2) O 3 / 70. RY*( 15) O 3 0.56 2.32 0.035 10. LP ( 2) O 3 / 84. BD*( 2) C 1 - N 2 76.98 0.30 0.136 11. LP ( 3) O 3 / 36. RY*( 3) N 2 4.54 2.30 0.099 11. LP ( 3) O 3 / 41. RY*( 8) N 2 0.87 0.68 0.024 11. LP ( 3) O 3 / 57. RY*( 2) O 3 0.55 1.01 0.023 11. LP ( 3) O 3 / 72. RY*( 17) O 3 0.56 2.32 0.035 11. LP ( 3) O 3 / 85. BD*( 3) C 1 - N 2 76.98 0.30 0.136 84. BD*( 2) C 1 - N 2 / 12. RY*( 1) C 1 6.57 0.53 0.138 84. BD*( 2) C 1 - N 2 / 26. RY*( 15) C 1 0.99 2.63 0.120 84. BD*( 2) C 1 - N 2 / 35. RY*( 2) N 2 1.18 2.00 0.113 84. BD*( 2) C 1 - N 2 / 48. RY*( 15) N 2 0.71 1.04 0.063 84. BD*( 2) C 1 - N 2 / 56. RY*( 1) O 3 0.79 0.71 0.055 85. BD*( 3) C 1 - N 2 / 13. RY*( 2) C 1 6.57 0.53 0.138 85. BD*( 3) C 1 - N 2 / 28. RY*( 17) C 1 0.99 2.63 0.120 85. BD*( 3) C 1 - N 2 / 36. RY*( 3) N 2 1.18 2.00 0.113 85. BD*( 3) C 1 - N 2 / 40. RY*( 7) N 2 0.71 1.04 0.063 85. BD*( 3) C 1 - N 2 / 57. RY*( 2) O 3 0.79 0.71 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHNO) 1. BD ( 1) C 1 - N 2 1.99376 -1.10704 87(g),86(g),58(v) 2. BD ( 2) C 1 - N 2 1.99525 -0.42920 84(g),56(v) 3. BD ( 3) C 1 - N 2 1.99525 -0.42920 85(g),57(v) 4. BD ( 1) C 1 - H 4 1.98539 -0.65011 87(v),83(g),34(v),37(v) 18(g) 5. BD ( 1) N 2 - O 3 1.99743 -1.13771 83(g),14(v),34(g),86(v) 6. CR ( 1) C 1 1.99880 -10.11985 87(v),34(v),78(v),83(g) 7. CR ( 1) N 2 1.99901 -14.31054 83(g),86(v),14(v),15(v) 87(g),59(v) 8. CR ( 1) O 3 1.99981 -18.97169 83(v),34(v),37(v),38(v) 9. LP ( 1) O 3 1.98101 -0.79806 83(v),34(v),18(r) 10. LP ( 2) O 3 1.70007 -0.29685 84(v),35(v),50(v),70(g) 56(g) 11. LP ( 3) O 3 1.70007 -0.29685 85(v),36(v),41(v),72(g) 57(g) 12. RY*( 1) C 1 0.00372 0.53366 13. RY*( 2) C 1 0.00372 0.53366 14. RY*( 3) C 1 0.00110 1.60414 15. RY*( 4) C 1 0.00017 1.39954 16. RY*( 5) C 1 0.00005 1.41102 17. RY*( 6) C 1 0.00000 1.78118 18. RY*( 7) C 1 0.00000 21.73204 19. RY*( 8) C 1 0.00000 1.05805 20. RY*( 9) C 1 0.00000 1.78118 21. RY*( 10) C 1 0.00000 1.78992 22. RY*( 11) C 1 0.00000 1.63122 23. RY*( 12) C 1 0.00000 1.05805 24. RY*( 13) C 1 0.00000 2.48149 25. RY*( 14) C 1 0.00000 1.41567 26. RY*( 15) C 1 0.00000 2.63405 27. RY*( 16) C 1 0.00000 2.05432 28. RY*( 17) C 1 0.00000 2.63405 29. RY*( 18) C 1 0.00000 2.05432 30. RY*( 19) C 1 0.00000 2.48149 31. RY*( 20) C 1 0.00000 1.41567 32. RY*( 21) C 1 0.00000 1.59745 33. RY*( 22) C 1 0.00000 2.74669 34. RY*( 1) N 2 0.00834 1.50739 35. RY*( 2) N 2 0.00575 2.00628 36. RY*( 3) N 2 0.00575 2.00628 37. RY*( 4) N 2 0.00124 1.37648 38. RY*( 5) N 2 0.00005 2.83035 39. RY*( 6) N 2 0.00000 3.45287 40. RY*( 7) N 2 0.00000 1.03985 41. RY*( 8) N 2 0.00000 0.38668 42. RY*( 9) N 2 0.00000 3.45287 43. RY*( 10) N 2 0.00000 33.68672 44. RY*( 11) N 2 0.00000 1.02917 45. RY*( 12) N 2 0.00001 4.26801 46. RY*( 13) N 2 0.00000 1.99552 47. RY*( 14) N 2 0.00000 3.70081 48. RY*( 15) N 2 0.00000 1.03985 49. RY*( 16) N 2 0.00000 4.73347 50. RY*( 17) N 2 0.00000 0.38668 51. RY*( 18) N 2 0.00000 4.73347 52. RY*( 19) N 2 0.00000 1.99552 53. RY*( 20) N 2 0.00000 3.70081 54. RY*( 21) N 2 0.00001 2.36256 55. RY*( 22) N 2 0.00000 4.87802 56. RY*( 1) O 3 0.00467 0.71147 57. RY*( 2) O 3 0.00467 0.71147 58. RY*( 3) O 3 0.00061 1.92638 59. RY*( 4) O 3 0.00011 1.28265 60. RY*( 5) O 3 0.00000 2.13636 61. RY*( 6) O 3 0.00000 1.25194 62. RY*( 7) O 3 0.00000 49.69035 63. RY*( 8) O 3 0.00000 3.56803 64. RY*( 9) O 3 0.00000 2.13636 65. RY*( 10) O 3 0.00000 3.56803 66. RY*( 11) O 3 0.00000 3.56696 67. RY*( 12) O 3 0.00001 2.48140 68. RY*( 13) O 3 0.00000 1.78258 69. RY*( 14) O 3 0.00000 6.43319 70. RY*( 15) O 3 0.00000 2.01953 71. RY*( 16) O 3 0.00000 6.72804 72. RY*( 17) O 3 0.00000 2.01953 73. RY*( 18) O 3 0.00000 6.72804 74. RY*( 19) O 3 0.00000 1.78258 75. RY*( 20) O 3 0.00000 6.43319 76. RY*( 21) O 3 0.00000 2.36149 77. RY*( 22) O 3 0.00000 7.06550 78. RY*( 1) H 4 0.00045 1.57190 79. RY*( 2) H 4 0.00019 1.68704 80. RY*( 3) H 4 0.00019 1.68704 81. RY*( 4) H 4 0.00006 1.83389 82. RY*( 5) H 4 0.00003 1.81309 83. BD*( 1) C 1 - N 2 0.02065 0.84461 84. BD*( 2) C 1 - N 2 0.29036 0.00196 12(g),35(g),26(g),56(v) 48(g) 85. BD*( 3) C 1 - N 2 0.29036 0.00196 13(g),36(g),28(g),57(v) 40(g) 86. BD*( 1) C 1 - H 4 0.00272 0.35574 87. BD*( 1) N 2 - O 3 0.00917 0.47925 ------------------------------- Total Lewis 21.34585 ( 97.0266%) Valence non-Lewis 0.61326 ( 2.7876%) Rydberg non-Lewis 0.04088 ( 0.1858%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHON ful minic acid\\0,1\C,0,0.,0.,0.\N,0,0.,0.,1.155052\O,0,0.,0.,2.35942\H,0, 0.,0.,-1.06127\\Version=ES64L-G16RevC.01\State=1-SG\HF=-168.6325457\RM SD=4.105e-09\Dipole=0.,0.,-1.2972158\Quadrupole=-0.6828128,-0.6828128, 1.3656256,0.,0.,0.\PG=C*V [C*(H1C1N1O1)]\\@ The archive entry for this job was punched. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 1 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 22:24:58 2026.