Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395585/Gau-531469.inp" -scrdir="/scratch/webmo-1704971/395585/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 531470. 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 9-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 isofulminic acid (atoms only) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. N -0.04871 1.33162 0. C -0.27911 2.47842 0. H 0.94401 -0.22863 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 7 0 -0.048709 1.331623 0.000000 3 6 0 -0.279108 2.478424 0.000000 4 1 0 0.944014 -0.228628 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 N 1.332514 0.000000 3 C 2.494090 1.169716 0.000000 4 H 0.971305 1.849292 2.970548 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.048709 -1.089240 0.000000 2 7 0 0.000000 0.242383 -0.000000 3 6 0 -0.230399 1.389184 -0.000000 4 1 0 0.992723 -1.317868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.5713473 11.1113544 10.9121199 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 0.8588500000D+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 **** 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 0.4563240000D+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 **** 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 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.8544956743 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= 6.45D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.603705049 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 Alpha occ. eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 Alpha occ. eigenvalues -- -0.32944 Alpha virt. eigenvalues -- -0.03898 -0.00281 0.01565 0.05401 0.07318 Alpha virt. eigenvalues -- 0.08248 0.08504 0.08965 0.12548 0.14733 Alpha virt. eigenvalues -- 0.18612 0.20190 0.21638 0.22525 0.24228 Alpha virt. eigenvalues -- 0.33547 0.40423 0.48821 0.56360 0.56411 Alpha virt. eigenvalues -- 0.64069 0.65486 0.73111 0.75454 0.78922 Alpha virt. eigenvalues -- 0.83192 0.85942 0.88508 0.93445 0.95381 Alpha virt. eigenvalues -- 0.97845 1.02053 1.07177 1.12741 1.15477 Alpha virt. eigenvalues -- 1.27533 1.34778 1.40569 1.42567 1.52337 Alpha virt. eigenvalues -- 1.64285 1.70671 1.99184 2.06040 2.27491 Alpha virt. eigenvalues -- 2.31866 2.44775 2.50533 2.76891 2.78720 Alpha virt. eigenvalues -- 2.85634 3.24611 3.24895 3.36552 3.41164 Alpha virt. eigenvalues -- 3.49259 3.69363 3.88961 3.91568 4.67905 Alpha virt. eigenvalues -- 4.70472 4.72968 4.88863 5.08371 5.08732 Alpha virt. eigenvalues -- 5.36623 5.60591 5.86888 6.70368 6.84365 Alpha virt. eigenvalues -- 6.86278 6.98826 7.18549 24.05509 35.55601 Alpha virt. eigenvalues -- 49.86034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.26062 -14.41865 -10.22685 -1.18056 -0.93360 1 1 O 1S 0.55135 -0.00002 -0.00001 -0.10442 0.04484 2 2S 0.46969 -0.00006 -0.00013 -0.16695 0.07207 3 2PX 0.00103 -0.00002 -0.00001 0.03054 -0.03336 4 2PY 0.00124 0.00036 -0.00028 0.04983 0.02801 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01416 0.00087 0.00101 0.48326 -0.21520 7 3PX 0.00013 0.00006 -0.00003 0.04711 -0.04963 8 3PY 0.00011 -0.00102 0.00183 0.08032 0.04115 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01282 -0.00716 0.00218 0.34865 -0.18598 11 4PX 0.00048 -0.00009 0.00043 0.01380 -0.02076 12 4PY -0.00387 -0.00432 0.00103 0.05048 0.00874 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01242 0.00205 -0.00747 -0.10112 0.00205 15 5PX -0.00001 0.00027 -0.00039 -0.00061 -0.00371 16 5PY 0.00334 0.00109 -0.00269 -0.03360 0.00209 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00021 -0.00015 -0.00002 -0.00467 0.00055 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 -0.00015 -0.00026 -0.00007 -0.00218 -0.00333 22 6D-2 -0.00005 0.00003 -0.00007 -0.00064 0.00049 23 7D 0 0.00026 0.00090 -0.00031 -0.01103 0.00042 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 0.00078 0.00161 -0.00050 -0.01041 -0.00581 27 7D-2 -0.00011 -0.00016 0.00049 0.00116 0.00074 28 2 N 1S 0.00001 0.55727 -0.00027 -0.05984 -0.09159 29 2S -0.00006 0.46571 0.00004 -0.09374 -0.14465 30 2PX -0.00002 0.00009 -0.00023 0.00290 -0.02340 31 2PY -0.00002 -0.00155 0.00099 -0.04975 0.10879 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00085 0.01528 0.00123 0.24925 0.40746 34 3PX 0.00009 -0.00069 0.00111 0.00541 -0.03044 35 3PY -0.00082 0.00289 -0.00497 -0.08022 0.13390 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00366 0.00469 -0.02762 0.17028 0.19692 38 4PX 0.00055 -0.00014 0.00201 -0.00042 0.00109 39 4PY -0.00874 -0.00270 -0.01162 0.03319 -0.01154 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01632 0.00266 0.01817 0.09680 -0.06810 42 5PX 0.00063 -0.00018 -0.00057 -0.00234 0.00406 43 5PY 0.00190 0.00108 0.00109 -0.02209 -0.00630 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00008 -0.00033 -0.00003 -0.00613 -0.00494 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 -0.00016 -0.00051 -0.00006 -0.01014 -0.00781 49 6D-2 0.00000 -0.00019 -0.00002 -0.00198 -0.00334 50 7D 0 0.00048 -0.00199 0.00397 -0.01506 0.00168 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 0.00089 -0.00333 0.00644 -0.02412 0.00423 54 7D-2 0.00012 -0.00090 0.00250 -0.00662 0.00302 55 3 C 1S 0.00004 -0.00007 0.56286 -0.01258 -0.07320 56 2S -0.00017 0.00058 0.46337 -0.01818 -0.11186 57 2PX -0.00009 0.00006 0.00039 0.00367 0.02146 58 2PY 0.00011 -0.00024 -0.00184 -0.01974 -0.10886 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00193 -0.00369 0.02473 0.02615 0.30129 61 3PX 0.00062 -0.00116 0.00203 0.00005 0.02652 62 3PY -0.00172 0.00500 -0.00977 -0.01179 -0.13674 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00957 -0.00311 0.00814 -0.04717 0.14552 65 4PX 0.00107 0.00006 0.00151 -0.00700 0.00790 66 4PY -0.00339 0.00089 -0.00648 0.02000 -0.04104 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00475 -0.00218 -0.00822 -0.01601 0.03242 69 5PX 0.00001 -0.00023 -0.00064 0.00118 0.00115 70 5PY -0.00175 0.00087 0.00353 0.00614 -0.00972 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00007 0.00060 -0.00103 -0.00170 -0.01080 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 -0.00012 0.00092 -0.00164 -0.00278 -0.01726 76 6D-2 -0.00003 0.00046 -0.00069 -0.00095 -0.00708 77 7D 0 -0.00015 0.00102 -0.00125 -0.00168 -0.00756 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 -0.00007 0.00165 -0.00196 -0.00384 -0.01235 81 7D-2 -0.00050 0.00066 -0.00098 0.00130 -0.00489 82 4 H 1S 0.00000 -0.00015 -0.00004 0.07610 -0.05666 83 2S -0.00053 0.00018 -0.00014 0.06014 -0.05318 84 3S -0.00086 -0.00050 0.00085 0.00382 0.00220 85 4PX 0.00085 0.00008 -0.00024 -0.02099 0.01403 86 4PY -0.00009 0.00015 -0.00005 0.00760 -0.00267 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.68954 -0.54122 -0.49192 -0.36840 -0.32974 1 1 O 1S 0.01876 -0.04542 0.00000 -0.01927 0.00000 2 2S 0.03043 -0.07411 0.00000 -0.03150 0.00000 3 2PX -0.12519 -0.19642 0.00000 -0.12165 0.00000 4 2PY 0.17307 -0.10976 0.00000 -0.04959 0.00000 5 2PZ 0.00000 0.00000 0.22111 0.00000 0.21325 6 3S -0.09279 0.22669 0.00000 0.09644 0.00000 7 3PX 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4PZ 0.61092 14 5S -0.12669 15 5PX -0.00994 16 5PY 0.00725 17 5PZ 0.03942 18 6D 0 0.00056 19 6D+1 0.00012 20 6D-1 0.00033 21 6D+2 0.00183 22 6D-2 0.00038 23 7D 0 0.00399 24 7D+1 0.00136 25 7D-1 0.00993 26 7D+2 0.01483 27 7D-2 0.01095 28 2 N 1S 1.09453 29 2S 0.89632 30 2PX 0.28820 31 2PY 0.24342 32 2PZ 0.27875 33 3S 0.87493 34 3PX 0.62863 35 3PY 0.52483 36 3PZ 0.61577 37 4S 0.47075 38 4PX 0.44790 39 4PY -0.03275 40 4PZ 0.43382 41 5S -0.00522 42 5PX 0.03538 43 5PY 0.01364 44 5PZ 0.02928 45 6D 0 0.00090 46 6D+1 0.00007 47 6D-1 0.00292 48 6D+2 0.00254 49 6D-2 0.00216 50 7D 0 0.00402 51 7D+1 0.00071 52 7D-1 0.04741 53 7D+2 0.01485 54 7D-2 0.03233 55 3 C 1S 1.10469 56 2S 0.88324 57 2PX 0.12900 58 2PY 0.26704 59 2PZ 0.14420 60 3S 0.93047 61 3PX 0.29069 62 3PY 0.51017 63 3PZ 0.32212 64 4S 0.93295 65 4PX 0.15514 66 4PY 0.16469 67 4PZ 0.18146 68 5S 0.12143 69 5PX 0.00455 70 5PY -0.00443 71 5PZ 0.00634 72 6D 0 0.00295 73 6D+1 0.00029 74 6D-1 0.00703 75 6D+2 0.00884 76 6D-2 0.00730 77 7D 0 0.00243 78 7D+1 0.00089 79 7D-1 0.02189 80 7D+2 0.01111 81 7D-2 0.01888 82 4 H 1S 0.26324 83 2S 0.34096 84 3S 0.02942 85 4PX 0.03010 86 4PY 0.01066 87 4PZ 0.01930 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.766442 0.160053 -0.045769 0.254163 2 N 0.160053 6.372661 0.419716 -0.006351 3 C -0.045769 0.419716 5.857711 -0.006307 4 H 0.254163 -0.006351 -0.006307 0.452175 Mulliken charges: 1 1 O -0.134890 2 N 0.053921 3 C -0.225351 4 H 0.306320 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.171430 2 N 0.053921 3 C -0.225351 Electronic spatial extent (au): = 126.6641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0173 Y= -2.9427 Z= 0.0000 Tot= 3.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8643 YY= -20.1563 ZZ= -17.4688 XY= -2.1093 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6322 YY= -2.6599 ZZ= 0.0277 XY= -2.1093 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3651 YYY= -22.7530 ZZZ= 0.0000 XYY= 5.9660 XXY= -6.8807 XXZ= 0.0000 XZZ= 0.7296 YZZ= -3.4584 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9616 YYYY= -153.4999 ZZZZ= -17.0923 XXXY= 5.6128 XXXZ= 0.0000 YYYX= 6.3317 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -23.3134 XXZZ= -6.2572 YYZZ= -27.0048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.8816 N-N= 5.885449567430D+01 E-N=-5.131150699018D+02 KE= 1.680540994590D+02 Symmetry A' KE= 1.600553748037D+02 Symmetry A" KE= 7.998724655337D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.260620 29.130608 2 O -14.418651 22.046642 3 O -10.226852 15.956366 4 O -1.180561 2.627145 5 O -0.933599 2.446377 6 O -0.689541 2.186024 7 O -0.541217 2.204157 8 O -0.491919 1.923004 9 O -0.368403 1.843724 10 O -0.329739 2.076358 11 O -0.329435 1.586644 12 V -0.038978 1.087403 13 V -0.002808 1.379370 14 V 0.015651 1.307812 15 V 0.054011 0.434475 16 V 0.073180 1.607896 17 V 0.082479 0.589763 18 V 0.085043 0.726201 19 V 0.089651 0.799754 20 V 0.125480 1.109114 21 V 0.147330 0.502870 22 V 0.186125 0.459089 23 V 0.201896 0.528778 24 V 0.216377 0.466478 25 V 0.225252 0.495590 26 V 0.242283 0.882841 27 V 0.335469 1.009822 28 V 0.404227 1.020182 29 V 0.488209 1.309444 30 V 0.563601 1.454382 31 V 0.564111 1.469225 32 V 0.640688 1.125263 33 V 0.654861 1.132220 34 V 0.731113 2.710688 35 V 0.754539 1.889425 36 V 0.789219 2.054562 37 V 0.831919 2.089209 38 V 0.859423 1.833470 39 V 0.885078 1.752947 40 V 0.934452 2.668204 41 V 0.953809 2.137161 42 V 0.978446 1.973919 43 V 1.020532 2.136675 44 V 1.071770 2.679160 45 V 1.127406 2.169844 46 V 1.154769 1.901903 47 V 1.275333 2.035136 48 V 1.347781 2.283393 49 V 1.405688 3.245505 50 V 1.425669 2.439488 51 V 1.523374 3.733678 52 V 1.642852 2.723853 53 V 1.706707 2.859628 54 V 1.991840 2.823025 55 V 2.060404 3.231615 56 V 2.274905 4.026356 57 V 2.318664 4.211299 58 V 2.447745 4.493069 59 V 2.505330 4.081562 60 V 2.768907 5.862606 61 V 2.787201 6.185208 62 V 2.856338 5.176859 63 V 3.246106 4.906214 64 V 3.248947 4.909192 65 V 3.365524 6.423613 66 V 3.411641 5.875930 67 V 3.492591 6.148113 68 V 3.693630 6.755705 69 V 3.889612 8.343813 70 V 3.915683 8.403810 71 V 4.679049 9.642392 72 V 4.704724 7.212018 73 V 4.729677 7.344785 74 V 4.888633 11.373992 75 V 5.083712 7.680201 76 V 5.087324 7.981831 77 V 5.366230 11.777023 78 V 5.605912 8.682809 79 V 5.868875 12.324406 80 V 6.703676 10.223089 81 V 6.843650 10.356864 82 V 6.862782 10.386142 83 V 6.988256 10.501197 84 V 7.185494 10.770573 85 V 24.055088 60.497044 86 V 35.556006 88.972634 87 V 49.860342 123.684581 Total kinetic energy from orbitals= 1.680540994590D+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 isofulminic acid (atoms only) 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 O 1 S Cor( 1S) 1.99975 -19.07345 2 O 1 S Val( 2S) 1.69034 -0.98063 3 O 1 S Ryd( 4S) 0.00164 1.77186 4 O 1 S Ryd( 3S) 0.00010 0.99443 5 O 1 S Ryd( 5S) 0.00000 49.50558 6 O 1 px Val( 2p) 1.60306 -0.38721 7 O 1 px Ryd( 3p) 0.00276 0.63080 8 O 1 px Ryd( 4p) 0.00014 1.51822 9 O 1 px Ryd( 5p) 0.00001 4.34108 10 O 1 py Val( 2p) 1.23165 -0.36070 11 O 1 py Ryd( 3p) 0.00250 0.55764 12 O 1 py Ryd( 4p) 0.00013 1.57619 13 O 1 py Ryd( 5p) 0.00003 4.30867 14 O 1 pz Val( 2p) 1.92003 -0.39766 15 O 1 pz Ryd( 3p) 0.00494 0.51541 16 O 1 pz Ryd( 4p) 0.00001 1.40310 17 O 1 pz Ryd( 5p) 0.00000 4.13587 18 O 1 dxy Ryd( 3d) 0.00202 2.01184 19 O 1 dxy Ryd( 4d) 0.00007 6.83269 20 O 1 dxz Ryd( 3d) 0.00151 1.73384 21 O 1 dxz Ryd( 4d) 0.00004 6.51551 22 O 1 dyz Ryd( 3d) 0.00152 1.85508 23 O 1 dyz Ryd( 4d) 0.00004 6.69333 24 O 1 dx2y2 Ryd( 3d) 0.00202 2.48367 25 O 1 dx2y2 Ryd( 4d) 0.00012 7.09830 26 O 1 dz2 Ryd( 3d) 0.00117 2.10200 27 O 1 dz2 Ryd( 4d) 0.00001 6.77899 28 N 2 S Cor( 1S) 1.99891 -14.27959 29 N 2 S Val( 2S) 1.18873 -0.52237 30 N 2 S Ryd( 4S) 0.00112 0.92295 31 N 2 S Ryd( 3S) 0.00044 0.71148 32 N 2 S Ryd( 5S) 0.00001 35.22914 33 N 2 px Val( 2p) 1.47524 -0.28839 34 N 2 px Ryd( 3p) 0.00155 0.48278 35 N 2 px Ryd( 4p) 0.00024 0.78330 36 N 2 px Ryd( 5p) 0.00001 3.53243 37 N 2 py Val( 2p) 1.09837 -0.28256 38 N 2 py Ryd( 4p) 0.01230 0.73757 39 N 2 py Ryd( 3p) 0.00017 0.69555 40 N 2 py Ryd( 5p) 0.00014 4.41567 41 N 2 pz Val( 2p) 1.43969 -0.27920 42 N 2 pz Ryd( 3p) 0.00039 0.49125 43 N 2 pz Ryd( 4p) 0.00024 0.79712 44 N 2 pz Ryd( 5p) 0.00000 3.48283 45 N 2 dxy Ryd( 3d) 0.00211 2.10907 46 N 2 dxy Ryd( 4d) 0.00007 4.77380 47 N 2 dxz Ryd( 3d) 0.00012 1.73369 48 N 2 dxz Ryd( 4d) 0.00001 4.01401 49 N 2 dyz Ryd( 3d) 0.00302 1.96547 50 N 2 dyz Ryd( 4d) 0.00001 4.72984 51 N 2 dx2y2 Ryd( 3d) 0.00088 2.58584 52 N 2 dx2y2 Ryd( 4d) 0.00019 4.86522 53 N 2 dz2 Ryd( 3d) 0.00033 2.06290 54 N 2 dz2 Ryd( 4d) 0.00006 4.31718 55 C 3 S Cor( 1S) 1.99942 -10.03672 56 C 3 S Val( 2S) 1.59114 -0.39418 57 C 3 S Ryd( 4S) 0.01053 0.79604 58 C 3 S Ryd( 3S) 0.00025 0.72950 59 C 3 S Ryd( 5S) 0.00000 22.78875 60 C 3 px Val( 2p) 0.55409 -0.05801 61 C 3 px Ryd( 4p) 0.00048 0.67778 62 C 3 px Ryd( 5p) 0.00004 2.28412 63 C 3 px Ryd( 3p) 0.00002 0.45757 64 C 3 py Val( 2p) 1.00874 0.04633 65 C 3 py Ryd( 4p) 0.00513 0.69058 66 C 3 py Ryd( 5p) 0.00015 2.29004 67 C 3 py Ryd( 3p) 0.00004 0.61825 68 C 3 pz Val( 2p) 0.62323 -0.06663 69 C 3 pz Ryd( 4p) 0.00057 0.67757 70 C 3 pz Ryd( 5p) 0.00002 2.29128 71 C 3 pz Ryd( 3p) 0.00001 0.45103 72 C 3 dxy Ryd( 3d) 0.00251 2.18930 73 C 3 dxy Ryd( 4d) 0.00007 2.51055 74 C 3 dxz Ryd( 3d) 0.00013 1.95067 75 C 3 dxz Ryd( 4d) 0.00001 2.06357 76 C 3 dyz Ryd( 3d) 0.00285 2.08776 77 C 3 dyz Ryd( 4d) 0.00003 2.43632 78 C 3 dx2y2 Ryd( 3d) 0.00142 2.53385 79 C 3 dx2y2 Ryd( 4d) 0.00012 2.64389 80 C 3 dz2 Ryd( 3d) 0.00039 2.16799 81 C 3 dz2 Ryd( 4d) 0.00003 2.25047 82 H 4 S Val( 1S) 0.50411 0.03062 83 H 4 S Ryd( 3S) 0.00056 1.92980 84 H 4 S Ryd( 2S) 0.00048 0.53914 85 H 4 px Ryd( 2p) 0.00106 2.49160 86 H 4 py Ryd( 2p) 0.00082 1.76377 87 H 4 pz Ryd( 2p) 0.00157 1.56395 WARNING: 1 low occupancy (<1.9990e) core orbital found on N 2 WARNING: Population inversion found on atom O 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.46560 1.99975 6.44508 0.02078 8.46560 N 2 -0.22436 1.99891 5.20204 0.02341 7.22436 C 3 0.19858 1.99942 3.77720 0.02480 5.80142 H 4 0.49139 0.00000 0.50411 0.00450 0.50861 ======================================================================= * Total * 0.00000 5.99808 15.92843 0.07348 22.00000 Natural Population -------------------------------------------------------- Core 5.99808 ( 99.9681% of 6) Valence 15.92843 ( 99.5527% of 16) Natural Minimal Basis 21.92652 ( 99.6660% of 22) Natural Rydberg Basis 0.07348 ( 0.3340% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.69)2p( 4.75)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.19)2p( 4.01)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.59)2p( 2.19)4S( 0.01)3d( 0.01)4p( 0.01) H 4 1S( 0.50) 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 21.79728 0.20272 3 5 0 3 0 0 0.20 2(2) 1.90 21.79728 0.20272 3 5 0 3 0 0 0.20 3(1) 1.80 21.79728 0.20272 3 5 0 3 0 0 0.20 4(2) 1.80 21.79728 0.20272 3 5 0 3 0 0 0.20 5(1) 1.70 21.79728 0.20272 3 5 0 3 0 0 0.20 6(2) 1.70 21.79728 0.20272 3 5 0 3 0 0 0.20 7(1) 1.60 20.76989 1.23011 3 5 0 3 1 2 0.74 8(2) 1.60 21.79728 0.20272 3 5 0 3 0 0 0.20 9(3) 1.60 21.79728 0.20272 3 5 0 3 0 0 0.20 10(1) 1.50 20.76989 1.23011 3 5 0 3 1 2 0.74 11(2) 1.50 21.79728 0.20272 3 5 0 3 0 0 0.20 12(3) 1.50 21.79728 0.20272 3 5 0 3 0 0 0.20 13(1) 1.90 21.79728 0.20272 3 5 0 3 0 0 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on N 2 -------------------------------------------------------- Core 5.99808 ( 99.968% of 6) Valence Lewis 15.79921 ( 98.745% of 16) ================== ============================ Total Lewis 21.79728 ( 99.079% of 22) ----------------------------------------------------- Valence non-Lewis 0.17160 ( 0.780% of 22) Rydberg non-Lewis 0.03111 ( 0.141% of 22) ================== ============================ Total non-Lewis 0.20272 ( 0.921% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99788) BD ( 1) O 1 - N 2 ( 53.07%) 0.7285* O 1 s( 21.61%)p 3.62( 78.22%)d 0.01( 0.17%) -0.0000 0.4641 -0.0259 0.0033 -0.0003 -0.0035 0.0117 -0.0094 0.0011 0.8836 -0.0344 -0.0051 0.0002 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0291 -0.0078 -0.0240 -0.0011 ( 46.93%) 0.6851* N 2 s( 35.64%)p 1.80( 64.28%)d 0.00( 0.08%) -0.0001 0.5963 -0.0279 0.0047 0.0001 0.0772 0.0071 -0.0025 -0.0007 -0.7964 0.0498 0.0010 0.0099 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0097 -0.0151 -0.0031 2. (1.98020) BD ( 1) O 1 - H 4 ( 74.80%) 0.8649* O 1 s( 20.32%)p 3.91( 79.56%)d 0.01( 0.12%) -0.0002 0.4508 -0.0041 -0.0023 -0.0002 0.8608 -0.0166 -0.0000 -0.0010 -0.2320 0.0232 -0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0269 0.0059 -0.0172 -0.0002 ( 25.20%) 0.5020* H 4 s( 99.78%)p 0.00( 0.22%) 0.9989 0.0021 -0.0023 -0.0434 0.0170 0.0000 3. (1.99807) BD ( 1) N 2 - C 3 ( 67.16%) 0.8195* N 2 s( 61.60%)p 0.62( 38.37%)d 0.00( 0.03%) 0.0000 0.7847 0.0154 0.0007 -0.0003 0.1489 0.0125 0.0006 -0.0006 0.6004 -0.0278 -0.0055 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0078 -0.0077 -0.0048 ( 32.84%) 0.5731* C 3 s( 26.03%)p 2.83( 73.76%)d 0.01( 0.21%) 0.0000 0.4999 -0.1017 0.0077 0.0003 0.4175 -0.0151 0.0001 0.0001 -0.7492 0.0415 0.0038 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0242 -0.0113 -0.0201 -0.0063 4. (1.99589) BD ( 2) N 2 - C 3 ( 71.15%) 0.8435* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 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 0.9996 0.0144 0.0018 0.0015 0.0000 0.0000 -0.0064 0.0006 0.0249 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 28.85%) 0.5371* C 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0131 0.0046 -0.0006 0.0000 0.0000 0.0144 -0.0014 -0.0679 0.0028 0.0000 0.0000 0.0000 0.0000 5. (1.98626) BD ( 3) N 2 - C 3 ( 73.09%) 0.8549* N 2 s( 2.77%)p35.15( 97.19%)d 0.02( 0.05%) -0.0000 -0.1655 0.0044 0.0156 0.0005 0.9852 0.0183 -0.0005 0.0018 -0.0286 -0.0014 0.0072 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0204 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0033 0.0046 0.0009 ( 26.91%) 0.5188* C 3 s( 2.59%)p37.49( 96.95%)d 0.18( 0.46%) 0.0000 -0.1536 0.0472 0.0070 0.0008 0.9019 -0.0148 0.0055 -0.0016 0.3935 -0.0316 -0.0015 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0583 0.0021 0.0000 0.0000 0.0000 0.0000 0.0338 0.0041 0.0048 0.0027 6. (1.99975) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -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 0.0000 0.0000 -0.0000 -0.0000 7. (1.99892) 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 -0.0001 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 -0.0000 -0.0000 -0.0000 -0.0000 8. (1.99941) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0010 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0006 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 -0.0000 0.0000 -0.0000 9. (1.96909) LP ( 1) O 1 s( 58.09%)p 0.72( 41.84%)d 0.00( 0.07%) -0.0001 0.7621 0.0100 0.0001 0.0002 -0.5069 -0.0075 -0.0023 -0.0015 -0.4017 -0.0057 -0.0020 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0006 0.0051 0.0003 10. (1.92399) LP ( 2) O 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0250 0.0002 -0.0009 0.0000 0.0000 0.0280 -0.0046 0.0249 -0.0031 0.0000 0.0000 0.0000 0.0000 11. (1.94784) LP ( 1) C 3 s( 72.19%)p 0.38( 27.79%)d 0.00( 0.02%) -0.0012 0.8493 0.0240 -0.0011 0.0000 -0.0821 -0.0068 0.0006 -0.0003 0.5192 0.0383 -0.0018 0.0023 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0003 0.0064 -0.0001 12. (0.00411) RY*( 1) O 1 s( 0.00%)p 1.00( 91.20%)d 0.10( 8.80%) 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 -0.0183 0.9540 -0.0376 0.0136 0.0000 0.0000 0.0456 -0.0057 -0.2847 -0.0693 0.0000 0.0000 0.0000 0.0000 13. (0.00309) RY*( 2) O 1 s( 19.37%)p 3.35( 64.96%)d 0.81( 15.66%) -0.0000 -0.0003 0.4260 0.1103 -0.0073 -0.0115 -0.7900 -0.0954 0.0189 0.0165 0.1015 0.0434 -0.0590 -0.0000 -0.0000 -0.0000 -0.0000 0.3769 0.0754 -0.0000 -0.0000 -0.0000 -0.0000 -0.0895 0.0036 -0.0006 0.0292 14. (0.00087) RY*( 3) O 1 s( 24.43%)p 2.96( 72.41%)d 0.13( 3.16%) -0.0000 0.0107 0.4681 -0.1584 0.0007 -0.0124 0.2641 -0.0298 0.0260 0.0393 0.7904 -0.1394 -0.0832 0.0000 0.0000 0.0000 0.0000 -0.1276 -0.0444 0.0000 0.0000 0.0000 0.0000 0.0760 0.0652 -0.0300 0.0495 15. (0.00018) RY*( 4) O 1 s( 31.47%)p 1.00( 31.62%)d 1.17( 36.92%) -0.0000 0.0101 -0.3819 0.4094 0.0334 -0.0211 -0.0475 -0.1073 0.0280 0.0193 0.3943 0.3707 0.0890 0.0000 0.0000 0.0000 0.0000 0.1693 0.0109 0.0000 0.0000 0.0000 0.0000 0.4959 -0.0856 0.2897 -0.0565 16. (0.00001) RY*( 5) O 1 s( 0.33%)p99.99( 99.15%)d 1.59( 0.53%) 17. (0.00000) RY*( 6) O 1 s( 0.02%)p99.99( 99.95%)d 2.21( 0.04%) 18. (0.00000) RY*( 7) O 1 s( 75.74%)p 0.11( 8.34%)d 0.21( 15.93%) 19. (0.00001) RY*( 8) O 1 s( 9.63%)p 8.60( 82.76%)d 0.79( 7.62%) 20. (0.00000) RY*( 9) O 1 s( 1.24%)p79.21( 98.49%)d 0.22( 0.27%) 21. (0.00000) RY*(10) O 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 22. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*(13) O 1 s( 2.60%)p 6.08( 15.81%)d31.38( 81.59%) 25. (0.00000) RY*(14) O 1 s( 0.05%)p12.54( 0.60%)d99.99( 99.35%) 26. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 27. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 8.19%)d11.21( 91.81%) 29. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 30. (0.00000) RY*(19) O 1 s( 31.03%)p 0.76( 23.45%)d 1.47( 45.53%) 31. (0.00000) RY*(20) O 1 s( 0.60%)p 0.46( 0.28%)d99.99( 99.12%) 32. (0.00000) RY*(21) O 1 s( 3.15%)p 0.76( 2.41%)d29.95( 94.44%) 33. (0.00000) RY*(22) O 1 s( 0.40%)p 0.33( 0.13%)d99.99( 99.46%) 34. (0.01046) RY*( 1) N 2 s( 0.77%)p99.99( 99.02%)d 0.28( 0.21%) -0.0000 -0.0085 -0.0560 0.0645 -0.0168 0.0020 -0.0554 -0.0150 0.0070 0.0586 0.9913 0.0145 -0.0252 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0269 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0259 -0.0103 -0.0118 35. (0.00294) RY*( 2) N 2 s( 0.00%)p 1.00( 12.57%)d 6.96( 87.43%) 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 -0.0266 0.2196 -0.2765 -0.0169 0.0000 0.0000 -0.1569 0.0651 0.9180 -0.0519 0.0000 0.0000 0.0000 0.0000 36. (0.00233) RY*( 3) N 2 s( 0.06%)p99.99( 22.01%)d99.99( 77.93%) 0.0000 0.0043 0.0208 0.0106 0.0058 0.0254 -0.3399 0.3139 0.0256 -0.0004 -0.0198 0.0361 -0.0560 -0.0000 -0.0000 -0.0000 -0.0000 -0.8299 0.1002 -0.0000 -0.0000 -0.0000 -0.0000 0.2594 -0.0506 -0.0635 0.0812 37. (0.00062) RY*( 4) N 2 s( 1.58%)p50.06( 79.23%)d12.12( 19.19%) -0.0000 0.0009 0.0657 -0.0636 0.0864 -0.0112 0.8546 -0.0324 0.0225 -0.0018 0.0572 0.2269 -0.0741 0.0000 0.0000 0.0000 0.0000 -0.2566 0.1173 0.0000 0.0000 0.0000 0.0000 0.2808 0.1140 0.1317 0.0553 38. (0.00007) RY*( 5) N 2 s( 71.22%)p 0.10( 6.90%)d 0.31( 21.88%) 39. (0.00002) RY*( 6) N 2 s( 10.30%)p 8.41( 86.61%)d 0.30( 3.09%) 40. (0.00000) RY*( 7) N 2 s( 97.83%)p 0.02( 1.72%)d 0.00( 0.45%) 41. (0.00000) RY*( 8) N 2 s( 91.74%)p 0.04( 3.84%)d 0.05( 4.42%) 42. (0.00000) RY*( 9) N 2 s( 0.78%)p99.99( 97.94%)d 1.65( 1.28%) 43. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 70.95%)d 0.41( 29.05%) 45. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 46. (0.00000) RY*(13) N 2 s( 0.24%)p99.99( 90.92%)d37.20( 8.84%) 47. (0.00000) RY*(14) N 2 s( 0.03%)p33.49( 0.89%)d99.99( 99.09%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 16.48%)d 5.07( 83.52%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 50. (0.00000) RY*(17) N 2 s( 0.08%)p99.99( 99.78%)d 1.68( 0.14%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 52. (0.00000) RY*(19) N 2 s( 20.16%)p 0.31( 6.31%)d 3.65( 73.54%) 53. (0.00000) RY*(20) N 2 s( 0.49%)p 5.99( 2.93%)d99.99( 96.58%) 54. (0.00000) RY*(21) N 2 s( 4.69%)p 0.26( 1.21%)d20.06( 94.10%) 55. (0.00000) RY*(22) N 2 s( 0.05%)p18.19( 0.85%)d99.99( 99.10%) 56. (0.00163) RY*( 1) C 3 s( 62.34%)p 0.54( 33.60%)d 0.07( 4.06%) -0.0000 0.0553 0.7282 0.2996 -0.0156 -0.0062 -0.0323 0.1238 -0.0065 -0.0866 -0.4939 -0.2578 0.0403 0.0000 0.0000 0.0000 0.0000 0.0166 -0.1019 0.0000 0.0000 0.0000 0.0000 -0.1290 0.0976 -0.0565 0.0242 57. (0.00066) RY*( 2) C 3 s( 0.00%)p 1.00( 95.91%)d 0.04( 4.09%) 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 0.0159 0.9603 -0.1415 -0.1288 0.0000 0.0000 0.0240 -0.0764 0.0547 0.1776 0.0000 0.0000 0.0000 0.0000 58. (0.00034) RY*( 3) C 3 s( 15.17%)p 4.89( 74.16%)d 0.70( 10.67%) 0.0000 -0.0402 0.1625 0.3490 0.0436 -0.0005 -0.5317 0.1107 0.1154 0.0107 0.6372 -0.0534 -0.1560 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2142 0.0000 0.0000 0.0000 0.0000 -0.2179 0.0294 -0.1058 -0.0349 59. (0.00027) RY*( 4) C 3 s( 8.53%)p 8.53( 72.75%)d 2.19( 18.72%) 0.0000 -0.0127 0.1280 0.2621 -0.0072 0.0058 0.6795 -0.0689 -0.1641 0.0050 0.3854 -0.2443 -0.1608 0.0000 0.0000 0.0000 0.0000 -0.1967 0.2863 0.0000 0.0000 0.0000 0.0000 -0.1854 -0.0848 -0.1572 0.0181 60. (0.00005) RY*( 5) C 3 s( 27.75%)p 1.62( 44.87%)d 0.99( 27.38%) 61. (0.00000) RY*( 6) C 3 s( 0.13%)p99.99( 98.98%)d 7.11( 0.90%) 62. (0.00000) RY*( 7) C 3 s( 98.85%)p 0.01( 0.87%)d 0.00( 0.29%) 63. (0.00000) RY*( 8) C 3 s( 80.87%)p 0.14( 10.93%)d 0.10( 8.20%) 64. (0.00000) RY*( 9) C 3 s( 4.84%)p18.04( 87.34%)d 1.62( 7.82%) 65. (0.00000) RY*(10) C 3 s( 0.05%)p99.99( 99.69%)d 4.91( 0.26%) 66. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*(13) C 3 s( 0.08%)p99.99( 9.42%)d99.99( 90.50%) 69. (0.00000) RY*(14) C 3 s( 0.09%)p99.99( 22.27%)d99.99( 77.63%) 70. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 71. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 72. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 73. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 3.13%)d30.98( 96.87%) 74. (0.00000) RY*(19) C 3 s( 0.02%)p99.99( 34.87%)d99.99( 65.11%) 75. (0.00000) RY*(20) C 3 s( 0.29%)p16.83( 4.81%)d99.99( 94.91%) 76. (0.00000) RY*(21) C 3 s( 0.10%)p60.43( 6.31%)d99.99( 93.59%) 77. (0.00000) RY*(22) C 3 s( 0.08%)p 7.67( 0.64%)d99.99( 99.28%) 78. (0.00157) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00121) RY*( 2) H 4 s( 39.00%)p 1.56( 61.00%) -0.0037 0.6103 0.1322 0.2281 0.7470 0.0000 80. (0.00051) RY*( 3) H 4 s( 96.56%)p 0.04( 3.44%) 0.0110 -0.2550 0.9489 0.1848 -0.0159 0.0000 81. (0.00013) RY*( 4) H 4 s( 61.10%)p 0.64( 38.90%) -0.0007 0.7459 0.2337 -0.2211 -0.5832 0.0000 82. (0.00001) RY*( 5) H 4 s( 3.56%)p27.05( 96.44%) 83. (0.04456) BD*( 1) O 1 - N 2 ( 46.93%) 0.6851* O 1 s( 21.61%)p 3.62( 78.22%)d 0.01( 0.17%) 0.0000 -0.4641 0.0259 -0.0033 0.0003 0.0035 -0.0117 0.0094 -0.0011 -0.8836 0.0344 0.0051 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0154 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0291 0.0078 0.0240 0.0011 ( 53.07%) -0.7285* N 2 s( 35.64%)p 1.80( 64.28%)d 0.00( 0.08%) 0.0001 -0.5963 0.0279 -0.0047 -0.0001 -0.0772 -0.0071 0.0025 0.0007 0.7964 -0.0498 -0.0010 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0205 0.0097 0.0151 0.0031 84. (0.00831) BD*( 1) O 1 - H 4 ( 25.20%) 0.5020* O 1 s( 20.32%)p 3.91( 79.56%)d 0.01( 0.12%) 0.0002 -0.4508 0.0041 0.0023 0.0002 -0.8608 0.0166 0.0000 0.0010 0.2320 -0.0232 0.0047 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0088 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 -0.0269 -0.0059 0.0172 0.0002 ( 74.80%) -0.8649* H 4 s( 99.78%)p 0.00( 0.22%) -0.9989 -0.0021 0.0023 0.0434 -0.0170 -0.0000 85. (0.01358) BD*( 1) N 2 - C 3 ( 32.84%) 0.5731* N 2 s( 61.60%)p 0.62( 38.37%)d 0.00( 0.03%) -0.0000 -0.7847 -0.0154 -0.0007 0.0003 -0.1489 -0.0125 -0.0006 0.0006 -0.6004 0.0278 0.0055 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0048 -0.0000 -0.0000 -0.0000 -0.0000 0.0134 0.0078 0.0077 0.0048 ( 67.16%) -0.8195* C 3 s( 26.03%)p 2.83( 73.76%)d 0.01( 0.21%) -0.0000 -0.4999 0.1017 -0.0077 -0.0003 -0.4175 0.0151 -0.0001 -0.0001 0.7492 -0.0415 -0.0038 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0312 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0242 0.0113 0.0201 0.0063 86. (0.07085) BD*( 2) N 2 - C 3 ( 28.85%) 0.5371* N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -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 -0.9996 -0.0144 -0.0018 -0.0015 -0.0000 -0.0000 0.0064 -0.0006 -0.0249 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 ( 71.15%) -0.8435* C 3 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9975 0.0131 -0.0046 0.0006 -0.0000 -0.0000 -0.0144 0.0014 0.0679 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 87. (0.03430) BD*( 3) N 2 - C 3 ( 26.91%) 0.5188* N 2 s( 2.77%)p35.15( 97.19%)d 0.02( 0.05%) 0.0000 0.1655 -0.0044 -0.0156 -0.0005 -0.9852 -0.0183 0.0005 -0.0018 0.0286 0.0014 -0.0072 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0204 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 -0.0033 -0.0046 -0.0009 ( 73.09%) -0.8549* C 3 s( 2.59%)p37.49( 96.95%)d 0.18( 0.46%) -0.0000 0.1536 -0.0472 -0.0070 -0.0008 -0.9019 0.0148 -0.0055 0.0016 -0.3935 0.0316 0.0015 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0583 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0338 -0.0041 -0.0048 -0.0027 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 ======================================================================================== 1. BD ( 1) O 1 - N 2 90.0 92.1 90.0 90.0 2.1 90.0 276.3 4.2 3. BD ( 1) N 2 - C 3 90.0 101.4 90.0 74.2 27.2 90.0 299.7 18.4 4. BD ( 2) N 2 - C 3 90.0 101.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 3) N 2 - C 3 90.0 101.4 90.0 178.6 77.3 90.0 201.9 79.4 9. LP ( 1) O 1 -- -- 90.0 218.5 -- -- -- -- 10. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) C 3 -- -- 90.0 99.0 -- -- -- -- 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) O 1 - N 2 / 56. RY*( 1) C 3 2.29 2.49 0.067 1. BD ( 1) O 1 - N 2 / 85. BD*( 1) N 2 - C 3 0.81 1.78 0.034 2. BD ( 1) O 1 - H 4 / 34. RY*( 1) N 2 0.97 1.61 0.035 2. BD ( 1) O 1 - H 4 / 36. RY*( 3) N 2 1.33 2.46 0.051 2. BD ( 1) O 1 - H 4 / 85. BD*( 1) N 2 - C 3 2.79 1.56 0.059 2. BD ( 1) O 1 - H 4 / 87. BD*( 3) N 2 - C 3 5.93 0.92 0.066 3. BD ( 1) N 2 - C 3 / 83. BD*( 1) O 1 - N 2 0.94 1.21 0.030 3. BD ( 1) N 2 - C 3 / 87. BD*( 3) N 2 - C 3 1.73 1.13 0.040 4. BD ( 2) N 2 - C 3 / 12. RY*( 1) O 1 2.80 1.08 0.049 4. BD ( 2) N 2 - C 3 / 86. BD*( 2) N 2 - C 3 0.51 0.46 0.014 5. BD ( 3) N 2 - C 3 / 13. RY*( 2) O 1 2.12 1.43 0.049 5. BD ( 3) N 2 - C 3 / 83. BD*( 1) O 1 - N 2 1.26 0.64 0.026 5. BD ( 3) N 2 - C 3 / 84. BD*( 1) O 1 - H 4 2.88 0.77 0.042 5. BD ( 3) N 2 - C 3 / 85. BD*( 1) N 2 - C 3 1.09 1.20 0.032 6. CR ( 1) O 1 / 34. RY*( 1) N 2 1.59 19.88 0.159 6. CR ( 1) O 1 / 85. BD*( 1) N 2 - C 3 1.92 19.83 0.175 7. CR ( 1) N 2 / 56. RY*( 1) C 3 1.93 15.74 0.156 7. CR ( 1) N 2 / 58. RY*( 3) C 3 1.92 15.06 0.152 7. CR ( 1) N 2 / 83. BD*( 1) O 1 - N 2 2.47 14.48 0.171 7. CR ( 1) N 2 / 85. BD*( 1) N 2 - C 3 2.35 15.04 0.168 7. CR ( 1) N 2 / 87. BD*( 3) N 2 - C 3 0.74 14.40 0.093 8. CR ( 1) C 3 / 34. RY*( 1) N 2 3.00 10.85 0.162 8. CR ( 1) C 3 / 83. BD*( 1) O 1 - N 2 9.44 10.24 0.281 9. LP ( 1) O 1 / 34. RY*( 1) N 2 1.26 1.56 0.040 9. LP ( 1) O 1 / 36. RY*( 3) N 2 0.98 2.41 0.044 9. LP ( 1) O 1 / 79. RY*( 2) H 4 1.17 2.43 0.048 9. LP ( 1) O 1 / 85. BD*( 1) N 2 - C 3 9.65 1.51 0.108 9. LP ( 1) O 1 / 87. BD*( 3) N 2 - C 3 1.41 0.87 0.031 10. LP ( 2) O 1 / 35. RY*( 2) N 2 2.81 2.14 0.070 10. LP ( 2) O 1 / 78. RY*( 1) H 4 2.10 1.96 0.058 10. LP ( 2) O 1 / 86. BD*( 2) N 2 - C 3 20.29 0.46 0.086 11. LP ( 1) C 3 / 18. RY*( 7) O 1 0.69 1.75 0.031 11. LP ( 1) C 3 / 34. RY*( 1) N 2 7.62 1.26 0.088 11. LP ( 1) C 3 / 38. RY*( 5) N 2 0.82 1.95 0.036 11. LP ( 1) C 3 / 62. RY*( 7) C 3 0.53 22.62 0.099 11. LP ( 1) C 3 / 83. BD*( 1) O 1 - N 2 20.74 0.65 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHNO) 1. BD ( 1) O 1 - N 2 1.99788 -1.02446 56(v),85(g) 2. BD ( 1) O 1 - H 4 1.98020 -0.80341 87(v),85(v),36(v),34(v) 3. BD ( 1) N 2 - C 3 1.99807 -1.01320 87(g),83(g) 4. BD ( 2) N 2 - C 3 1.99589 -0.39887 12(v),86(g) 5. BD ( 3) N 2 - C 3 1.98626 -0.44399 84(v),13(v),83(g),85(g) 6. CR ( 1) O 1 1.99975 -19.07395 85(v),34(v) 7. CR ( 1) N 2 1.99892 -14.27975 83(g),85(g),56(v),58(v) 87(g) 8. CR ( 1) C 3 1.99941 -10.03903 83(v),34(v) 9. LP ( 1) O 1 1.96909 -0.75287 85(v),87(v),34(v),79(v) 36(v) 10. LP ( 2) O 1 1.92399 -0.39960 86(v),35(v),78(v) 11. LP ( 1) C 3 1.94784 -0.44620 83(v),34(v),38(v),18(r) 62(g) 12. RY*( 1) O 1 0.00411 0.68439 13. RY*( 2) O 1 0.00309 0.99065 14. RY*( 3) O 1 0.00087 1.13039 15. RY*( 4) O 1 0.00018 2.02599 16. RY*( 5) O 1 0.00001 1.52434 17. RY*( 6) O 1 0.00000 4.36060 18. RY*( 7) O 1 0.00000 1.30752 19. RY*( 8) O 1 0.00001 1.47630 20. RY*( 9) O 1 0.00000 4.17092 21. RY*( 10) O 1 0.00000 49.61402 22. RY*( 11) O 1 0.00000 1.37746 23. RY*( 12) O 1 0.00000 4.13050 24. RY*( 13) O 1 0.00000 1.84474 25. RY*( 14) O 1 0.00000 6.75277 26. RY*( 15) O 1 0.00000 1.73296 27. RY*( 16) O 1 0.00000 6.51589 28. RY*( 17) O 1 0.00000 1.77279 29. RY*( 18) O 1 0.00000 6.64008 30. RY*( 19) O 1 0.00000 1.47845 31. RY*( 20) O 1 0.00000 7.05108 32. RY*( 21) O 1 0.00000 1.99833 33. RY*( 22) O 1 0.00000 6.77200 34. RY*( 1) N 2 0.01046 0.80998 35. RY*( 2) N 2 0.00294 1.73662 36. RY*( 3) N 2 0.00233 1.65321 37. RY*( 4) N 2 0.00062 1.25403 38. RY*( 5) N 2 0.00007 1.50527 39. RY*( 6) N 2 0.00002 0.90158 40. RY*( 7) N 2 0.00000 34.42149 41. RY*( 8) N 2 0.00000 0.77102 42. RY*( 9) N 2 0.00000 4.59155 43. RY*( 10) N 2 0.00000 0.40546 44. RY*( 11) N 2 0.00000 1.17367 45. RY*( 12) N 2 0.00000 3.48630 46. RY*( 13) N 2 0.00000 0.94289 47. RY*( 14) N 2 0.00000 4.88764 48. RY*( 15) N 2 0.00000 1.58446 49. RY*( 16) N 2 0.00000 4.02553 50. RY*( 17) N 2 0.00000 3.55805 51. RY*( 18) N 2 0.00000 4.80150 52. RY*( 19) N 2 0.00000 2.18235 53. RY*( 20) N 2 0.00000 4.63193 54. RY*( 21) N 2 0.00000 1.82841 55. RY*( 22) N 2 0.00000 4.27257 56. RY*( 1) C 3 0.00163 1.46130 57. RY*( 2) C 3 0.00066 0.70249 58. RY*( 3) C 3 0.00034 0.78376 59. RY*( 4) C 3 0.00027 1.15439 60. RY*( 5) C 3 0.00005 1.63615 61. RY*( 6) C 3 0.00000 0.40056 62. RY*( 7) C 3 0.00000 22.17288 63. RY*( 8) C 3 0.00000 0.73509 64. RY*( 9) C 3 0.00000 1.68270 65. RY*( 10) C 3 0.00000 2.43043 66. RY*( 11) C 3 0.00000 2.40927 67. RY*( 12) C 3 0.00000 0.39055 68. RY*( 13) C 3 0.00000 2.06935 69. RY*( 14) C 3 0.00000 2.33161 70. RY*( 15) C 3 0.00000 1.95370 71. RY*( 16) C 3 0.00000 2.05471 72. RY*( 17) C 3 0.00000 2.08369 73. RY*( 18) C 3 0.00000 2.35561 74. RY*( 19) C 3 0.00000 1.67254 75. RY*( 20) C 3 0.00000 2.86853 76. RY*( 21) C 3 0.00000 1.87841 77. RY*( 22) C 3 0.00000 2.27619 78. RY*( 1) H 4 0.00157 1.56395 79. RY*( 2) H 4 0.00121 1.68029 80. RY*( 3) H 4 0.00051 0.98524 81. RY*( 4) H 4 0.00013 1.56967 82. RY*( 5) H 4 0.00001 2.47935 83. BD*( 1) O 1 - N 2 0.04456 0.20022 84. BD*( 1) O 1 - H 4 0.00831 0.32754 85. BD*( 1) N 2 - C 3 0.01358 0.75623 86. BD*( 2) N 2 - C 3 0.07085 0.06189 87. BD*( 3) N 2 - C 3 0.03430 0.11735 ------------------------------- Total Lewis 21.79728 ( 99.0786%) Valence non-Lewis 0.17160 ( 0.7800%) Rydberg non-Lewis 0.03111 ( 0.1414%) ------------------------------- 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\09-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHON iso fulminic acid (atoms only)\\0,1\O,0,0.,0.,0.\N,0,-0.048709,1.331623,0. \C,0,-0.279108,2.478424,0.\H,0,0.944014,-0.228628,0.\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-168.603705\RMSD=1.407e-09\Dipole=0.7936799,-1. 157732,0.\Quadrupole=1.9569405,-1.9775367,0.0205962,-1.5682201,0.,0.\P G=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 1 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:05:35 2026.