Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395583/Gau-531176.inp" -scrdir="/scratch/webmo-1704971/395583/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 531177. 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 ****************************************** %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 cyanic acid (atoms only) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. C 0.13319 1.29109 0. N 0.18077 2.44356 0. H 0.86566 -0.43615 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.133189 1.291088 0.000000 3 7 0 0.180767 2.443559 0.000000 4 1 0 0.865655 -0.436146 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.297940 0.000000 3 N 2.450236 1.153453 0.000000 4 H 0.969320 1.876125 2.960029 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 -0.133189 -1.109786 0.000000 2 6 0 0.000000 0.181302 0.000000 3 7 0 0.047578 1.333773 -0.000000 4 1 0 0.732466 -1.545932 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 677.5862657 10.6493788 10.4845962 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 0.4563240000D+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 **** 3 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 **** 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 58.2439808889 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= 5.08D-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=11136180. 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) = -168.697236141 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.24654 -14.32263 -10.27760 -1.15889 -0.92363 Alpha occ. eigenvalues -- -0.68743 -0.52283 -0.48048 -0.38442 -0.34785 Alpha occ. eigenvalues -- -0.32514 Alpha virt. eigenvalues -- -0.04591 0.02402 0.04164 0.05081 0.05095 Alpha virt. eigenvalues -- 0.06103 0.11526 0.12664 0.14424 0.16269 Alpha virt. eigenvalues -- 0.19235 0.20385 0.22447 0.23636 0.26325 Alpha virt. eigenvalues -- 0.28250 0.44450 0.53817 0.54251 0.58966 Alpha virt. eigenvalues -- 0.63304 0.63837 0.67219 0.77687 0.79902 Alpha virt. eigenvalues -- 0.80492 0.86423 0.91606 0.94431 1.00081 Alpha virt. eigenvalues -- 1.01237 1.04385 1.09277 1.16124 1.19212 Alpha virt. eigenvalues -- 1.28682 1.45993 1.60317 1.63001 1.65105 Alpha virt. eigenvalues -- 1.84082 1.95698 1.97979 2.16736 2.19842 Alpha virt. eigenvalues -- 2.21077 2.36355 2.50799 2.76961 2.77800 Alpha virt. eigenvalues -- 2.84581 3.18419 3.21982 3.22175 3.33046 Alpha virt. eigenvalues -- 3.47680 3.72202 4.01932 4.02828 4.54488 Alpha virt. eigenvalues -- 4.79037 4.79370 4.90791 5.09568 5.10308 Alpha virt. eigenvalues -- 5.28601 5.44952 6.03291 6.71358 6.84799 Alpha virt. eigenvalues -- 6.98774 7.11028 7.19457 24.11713 35.77425 Alpha virt. eigenvalues -- 49.86260 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.24654 -14.32263 -10.27760 -1.15889 -0.92363 1 1 O 1S 0.55133 0.00000 -0.00004 -0.11310 0.01823 2 2S 0.46966 0.00003 -0.00003 -0.18101 0.02940 3 2PX 0.00111 -0.00001 0.00004 0.03986 -0.01181 4 2PY 0.00091 -0.00018 0.00063 0.03966 0.01426 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01449 -0.00066 0.00043 0.52246 -0.08554 7 3PX 0.00018 0.00003 -0.00007 0.06130 -0.01775 8 3PY -0.00003 0.00078 -0.00155 0.06349 0.01659 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01430 0.01447 -0.00772 0.36618 -0.08413 11 4PX -0.00015 0.00075 -0.00076 0.01906 -0.00526 12 4PY -0.00504 0.00628 -0.00492 0.04082 -0.00024 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00396 0.01324 0.00427 0.01578 -0.00864 15 5PX -0.00036 0.00091 0.00046 0.00388 -0.00280 16 5PY -0.00156 0.00343 0.00115 0.00531 -0.00171 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00022 0.00002 -0.00017 -0.00476 0.00046 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 -0.00019 0.00003 -0.00028 -0.00228 -0.00090 22 6D-2 0.00000 -0.00001 0.00010 -0.00062 0.00070 23 7D 0 0.00038 -0.00027 0.00108 -0.00933 0.00224 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 0.00098 -0.00051 0.00186 -0.00807 0.00329 27 7D-2 -0.00050 0.00013 -0.00065 0.00300 -0.00102 28 2 C 1S -0.00001 -0.00002 0.56277 -0.04596 -0.07742 29 2S 0.00003 0.00040 0.46289 -0.07024 -0.11886 30 2PX 0.00000 -0.00001 -0.00017 -0.00345 0.00447 31 2PY 0.00008 0.00016 -0.00186 -0.06476 0.12940 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00027 0.00178 0.02413 0.17420 0.31219 34 3PX -0.00027 0.00008 0.00019 -0.00242 0.00362 35 3PY -0.00302 -0.00047 0.00672 -0.07307 0.13107 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00610 -0.00974 0.02719 0.12255 0.10227 38 4PX -0.00129 0.00126 0.00035 0.00712 0.00117 39 4PY -0.01675 0.01941 0.01266 0.08791 -0.00198 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00386 -0.00242 -0.00003 0.03233 0.01707 42 5PX 0.00020 0.00013 0.00002 -0.00011 0.00048 43 5PY -0.00111 0.00108 0.00141 -0.00011 0.01023 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00002 0.00032 -0.00127 -0.00907 -0.00888 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 0.00002 0.00056 -0.00214 -0.01521 -0.01503 49 6D-2 -0.00002 -0.00004 0.00024 0.00169 0.00160 50 7D 0 0.00045 0.00318 -0.00372 -0.01683 -0.00489 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 0.00077 0.00544 -0.00646 -0.02847 -0.00672 54 7D-2 -0.00024 -0.00099 0.00064 0.00017 0.00191 55 3 N 1S -0.00000 0.55730 -0.00032 -0.00590 -0.10036 56 2S 0.00002 0.46571 0.00007 -0.00869 -0.15744 57 2PX 0.00000 -0.00008 -0.00004 -0.00034 -0.00432 58 2PY 0.00014 -0.00139 -0.00106 -0.00719 -0.10451 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00056 0.01879 -0.00126 0.02055 0.43113 61 3PX -0.00004 0.00002 0.00022 0.00029 -0.00579 62 3PY -0.00094 -0.00260 0.00593 -0.00262 -0.13354 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.01569 -0.01839 -0.03321 -0.08997 0.25442 65 4PX 0.00020 0.00035 0.00065 0.00103 -0.00241 66 4PY -0.00562 0.00574 0.01522 0.02786 -0.04211 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00903 -0.00184 -0.00520 -0.06068 -0.02857 69 5PX -0.00026 -0.00011 0.00006 0.00017 0.00035 70 5PY -0.00211 0.00029 0.00017 0.02013 0.00358 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00004 -0.00037 0.00015 0.00046 -0.00742 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 -0.00007 -0.00064 0.00026 0.00083 -0.01264 76 6D-2 0.00004 0.00006 -0.00002 -0.00007 0.00103 77 7D 0 -0.00026 0.00038 0.00221 -0.00022 -0.00456 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 -0.00046 0.00064 0.00383 -0.00040 -0.00746 81 7D-2 -0.00016 -0.00017 -0.00031 -0.00015 0.00094 82 4 H 1S -0.00007 -0.00013 -0.00028 0.08481 -0.02443 83 2S -0.00070 0.00032 0.00032 0.07216 -0.02693 84 3S -0.00025 -0.00095 -0.00043 -0.00704 0.00394 85 4PX 0.00090 0.00001 0.00023 -0.02139 0.00668 86 4PY -0.00033 0.00021 0.00008 0.01420 -0.00271 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.68743 -0.52283 -0.48048 -0.38442 -0.34785 1 1 O 1S 0.01331 0.04277 0.00000 -0.00426 -0.01475 2 2S 0.02140 0.06974 0.00000 -0.00714 -0.02412 3 2PX -0.11132 0.21709 0.00000 0.01252 -0.09980 4 2PY 0.20671 0.11002 0.00000 0.04406 -0.02813 5 2PZ 0.00000 0.00000 0.24633 0.00000 0.00000 6 3S -0.06625 -0.21249 0.00000 0.02420 0.07364 7 3PX -0.16178 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0.00028 21 6D+2 0.00135 22 6D-2 0.00069 23 7D 0 0.00268 24 7D+1 0.00165 25 7D-1 0.00740 26 7D+2 0.00903 27 7D-2 0.00995 28 2 C 1S 1.10333 29 2S 0.88447 30 2PX 0.20408 31 2PY 0.26835 32 2PZ 0.19791 33 3S 0.77091 34 3PX 0.45351 35 3PY 0.43789 36 3PZ 0.44438 37 4S 0.33160 38 4PX 0.27835 39 4PY -0.13423 40 4PZ 0.25997 41 5S 0.03145 42 5PX 0.02981 43 5PY 0.00751 44 5PZ 0.02794 45 6D 0 0.00310 46 6D+1 0.00006 47 6D-1 0.01201 48 6D+2 0.00892 49 6D-2 0.00908 50 7D 0 0.00714 51 7D+1 0.00009 52 7D-1 0.07248 53 7D+2 0.02293 54 7D-2 0.05980 55 3 N 1S 1.09513 56 2S 0.89554 57 2PX 0.21201 58 2PY 0.30419 59 2PZ 0.23037 60 3S 0.95187 61 3PX 0.47296 62 3PY 0.60194 63 3PZ 0.50791 64 4S 0.83845 65 4PX 0.35498 66 4PY 0.25014 67 4PZ 0.38181 68 5S 0.02889 69 5PX 0.00654 70 5PY -0.00938 71 5PZ 0.01120 72 6D 0 0.00124 73 6D+1 0.00000 74 6D-1 0.00264 75 6D+2 0.00369 76 6D-2 0.00273 77 7D 0 0.00077 78 7D+1 0.00004 79 7D-1 0.01977 80 7D+2 0.00275 81 7D-2 0.01992 82 4 H 1S 0.25934 83 2S 0.34253 84 3S 0.01788 85 4PX 0.02729 86 4PY 0.01676 87 4PZ 0.01861 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.867806 0.314148 -0.111509 0.266225 2 C 0.314148 4.945542 0.539353 -0.006222 3 N -0.111509 0.539353 6.763245 -0.002981 4 H 0.266225 -0.006222 -0.002981 0.425379 Mulliken charges: 1 1 O -0.336670 2 C 0.207179 3 N -0.188108 4 H 0.317600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.019071 2 C 0.207179 3 N -0.188108 Electronic spatial extent (au): = 129.4143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4513 Y= -3.7219 Z= -0.0000 Tot= 3.9949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4492 YY= -18.6400 ZZ= -17.0777 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6065 YY= -1.5844 ZZ= -0.0221 XY= -3.0736 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1233 YYY= -18.8833 ZZZ= -0.0000 XYY= 4.3502 XXY= -4.5436 XXZ= -0.0000 XZZ= 0.1211 YZZ= -2.4212 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5889 YYYY= -129.7396 ZZZZ= -16.3445 XXXY= -4.1471 XXXZ= 0.0000 YYYX= -10.0286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.6914 XXZZ= -5.6443 YYZZ= -25.1458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9617 N-N= 5.824398088886D+01 E-N=-5.123115866072D+02 KE= 1.681337524683D+02 Symmetry A' KE= 1.604978543125D+02 Symmetry A" KE= 7.635898155778D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.246543 29.128520 2 O -14.322626 22.048987 3 O -10.277598 15.945426 4 O -1.158892 2.697657 5 O -0.923631 2.356007 6 O -0.687428 2.104547 7 O -0.522834 2.205344 8 O -0.480485 1.936522 9 O -0.384417 2.089889 10 O -0.347853 1.672549 11 O -0.325143 1.881427 12 V -0.045907 0.753090 13 V 0.024018 1.278423 14 V 0.041639 0.840564 15 V 0.050813 1.000802 16 V 0.050949 0.241699 17 V 0.061026 1.097240 18 V 0.115255 0.752888 19 V 0.126639 0.929572 20 V 0.144239 0.979232 21 V 0.162689 0.513087 22 V 0.192345 0.659445 23 V 0.203853 0.382329 24 V 0.224473 0.649966 25 V 0.236356 0.637805 26 V 0.263254 0.711081 27 V 0.282502 1.508256 28 V 0.444501 1.333421 29 V 0.538169 1.394453 30 V 0.542507 1.603213 31 V 0.589658 1.117899 32 V 0.633042 1.324301 33 V 0.638368 1.299717 34 V 0.672187 1.723359 35 V 0.776872 1.989884 36 V 0.799024 1.672698 37 V 0.804922 1.736654 38 V 0.864230 2.290586 39 V 0.916065 2.250070 40 V 0.944308 2.228910 41 V 1.000809 2.540528 42 V 1.012366 2.505289 43 V 1.043848 2.929606 44 V 1.092772 1.821974 45 V 1.161240 2.969595 46 V 1.192122 1.991012 47 V 1.286817 1.998141 48 V 1.459927 2.406052 49 V 1.603175 2.621215 50 V 1.630013 3.398461 51 V 1.651048 3.471104 52 V 1.840823 3.043436 53 V 1.956975 4.000833 54 V 1.979793 2.819659 55 V 2.167360 3.917788 56 V 2.198418 3.168339 57 V 2.210774 3.510074 58 V 2.363550 4.504063 59 V 2.507994 3.982485 60 V 2.769609 6.297776 61 V 2.778001 5.348817 62 V 2.845813 5.755187 63 V 3.184186 4.919104 64 V 3.219823 4.972765 65 V 3.221746 5.229921 66 V 3.330460 5.346288 67 V 3.476801 6.701925 68 V 3.722016 6.562596 69 V 4.019320 8.845116 70 V 4.028277 8.826295 71 V 4.544884 9.387109 72 V 4.790366 7.199410 73 V 4.793697 7.201361 74 V 4.907906 11.685087 75 V 5.095675 7.615435 76 V 5.103078 7.551084 77 V 5.286009 11.317738 78 V 5.449516 10.167845 79 V 6.032911 11.509859 80 V 6.713579 10.235105 81 V 6.847995 10.374849 82 V 6.987742 10.495368 83 V 7.110282 10.628939 84 V 7.194567 10.786516 85 V 24.117132 60.526620 86 V 35.774254 89.016446 87 V 49.862604 123.691436 Total kinetic energy from orbitals= 1.681337524683D+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 cyanic acid (atoms only) Storage needed: 23175 in NPA, 30580 in NBO (********** available) GSVD: LWork= 2577 too small for GESVD, short by 6975 words or 6975 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99969 -19.03718 2 O 1 S Val( 2S) 1.65735 -0.98278 3 O 1 S Ryd( 4S) 0.00051 1.90574 4 O 1 S Ryd( 3S) 0.00003 1.24142 5 O 1 S Ryd( 5S) 0.00000 49.27512 6 O 1 px Val( 2p) 1.64673 -0.39743 7 O 1 px Ryd( 3p) 0.00116 0.61542 8 O 1 px Ryd( 4p) 0.00007 2.82009 9 O 1 px Ryd( 5p) 0.00002 3.14055 10 O 1 py Val( 2p) 1.45439 -0.39908 11 O 1 py Ryd( 3p) 0.00128 0.56336 12 O 1 py Ryd( 4p) 0.00006 3.08085 13 O 1 py Ryd( 5p) 0.00005 3.18235 14 O 1 pz Val( 2p) 1.86936 -0.39991 15 O 1 pz Ryd( 3p) 0.00248 0.48289 16 O 1 pz Ryd( 4p) 0.00001 2.56039 17 O 1 pz Ryd( 5p) 0.00000 3.06559 18 O 1 dxy Ryd( 3d) 0.00396 1.63558 19 O 1 dxy Ryd( 4d) 0.00008 6.83268 20 O 1 dxz Ryd( 3d) 0.00285 1.33296 21 O 1 dxz Ryd( 4d) 0.00001 6.61817 22 O 1 dyz Ryd( 3d) 0.00208 1.51015 23 O 1 dyz Ryd( 4d) 0.00005 6.75839 24 O 1 dx2y2 Ryd( 3d) 0.00680 1.92912 25 O 1 dx2y2 Ryd( 4d) 0.00002 6.96311 26 O 1 dz2 Ryd( 3d) 0.00359 1.66345 27 O 1 dz2 Ryd( 4d) 0.00001 6.75212 28 C 2 S Cor( 1S) 1.99909 -10.16424 29 C 2 S Val( 2S) 0.71503 -0.10096 30 C 2 S Ryd( 3S) 0.00096 0.66291 31 C 2 S Ryd( 4S) 0.00014 5.10138 32 C 2 S Ryd( 5S) 0.00002 16.81080 33 C 2 px Val( 2p) 0.94557 -0.13592 34 C 2 px Ryd( 3p) 0.00182 0.66792 35 C 2 px Ryd( 4p) 0.00014 1.36075 36 C 2 px Ryd( 5p) 0.00020 1.36547 37 C 2 py Val( 2p) 0.83607 0.02874 38 C 2 py Ryd( 3p) 0.02018 0.97994 39 C 2 py Ryd( 5p) 0.00052 1.50509 40 C 2 py Ryd( 4p) 0.00012 1.42117 41 C 2 pz Val( 2p) 0.92150 -0.13199 42 C 2 pz Ryd( 3p) 0.00052 0.66845 43 C 2 pz Ryd( 4p) 0.00010 1.34921 44 C 2 pz Ryd( 5p) 0.00015 1.35945 45 C 2 dxy Ryd( 4d) 0.00115 3.12256 46 C 2 dxy Ryd( 3d) 0.00005 2.48269 47 C 2 dxz Ryd( 4d) 0.00001 2.68966 48 C 2 dxz Ryd( 3d) 0.00002 1.38762 49 C 2 dyz Ryd( 4d) 0.00163 3.06727 50 C 2 dyz Ryd( 3d) 0.00002 2.47679 51 C 2 dx2y2 Ryd( 4d) 0.00068 3.70038 52 C 2 dx2y2 Ryd( 3d) 0.00008 2.26952 53 C 2 dz2 Ryd( 4d) 0.00027 3.01999 54 C 2 dz2 Ryd( 3d) 0.00004 1.73300 55 N 3 S Cor( 1S) 1.99955 -14.06394 56 N 3 S Val( 2S) 1.61770 -0.60325 57 N 3 S Ryd( 3S) 0.00241 2.26244 58 N 3 S Ryd( 4S) 0.00004 2.40915 59 N 3 S Ryd( 5S) 0.00000 33.61251 60 N 3 px Val( 2p) 1.10517 -0.16068 61 N 3 px Ryd( 4p) 0.00035 0.67906 62 N 3 px Ryd( 3p) 0.00001 0.45036 63 N 3 px Ryd( 5p) 0.00001 3.86081 64 N 3 py Val( 2p) 1.47354 -0.18371 65 N 3 py Ryd( 3p) 0.00188 0.77742 66 N 3 py Ryd( 4p) 0.00006 0.90580 67 N 3 py Ryd( 5p) 0.00007 4.56701 68 N 3 pz Val( 2p) 1.19186 -0.16356 69 N 3 pz Ryd( 4p) 0.00048 0.67917 70 N 3 pz Ryd( 3p) 0.00002 0.44939 71 N 3 pz Ryd( 5p) 0.00001 3.85619 72 N 3 dxy Ryd( 3d) 0.00534 1.45382 73 N 3 dxy Ryd( 4d) 0.00005 4.78185 74 N 3 dxz Ryd( 3d) 0.00000 1.20320 75 N 3 dxz Ryd( 4d) 0.00000 4.59085 76 N 3 dyz Ryd( 3d) 0.00598 1.43966 77 N 3 dyz Ryd( 4d) 0.00007 4.77857 78 N 3 dx2y2 Ryd( 3d) 0.00725 2.01239 79 N 3 dx2y2 Ryd( 4d) 0.00004 4.86686 80 N 3 dz2 Ryd( 3d) 0.00246 1.47517 81 N 3 dz2 Ryd( 4d) 0.00001 4.68483 82 H 4 S Val( 1S) 0.48435 0.03731 83 H 4 S Ryd( 3S) 0.00054 2.02894 84 H 4 S Ryd( 2S) 0.00041 0.55944 85 H 4 px Ryd( 2p) 0.00042 2.58119 86 H 4 py Ryd( 2p) 0.00043 2.13832 87 H 4 pz Ryd( 2p) 0.00080 1.81133 WARNING: Population inversion found on atom O 1 Population inversion found on atom C 2 Population inversion found on atom N 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 -0.65265 1.99969 6.62783 0.02513 8.65265 C 2 0.55393 1.99909 3.41817 0.02881 5.44607 N 3 -0.41433 1.99955 5.38827 0.02652 7.41433 H 4 0.51304 0.00000 0.48435 0.00261 0.48696 ======================================================================= * Total * -0.00000 5.99833 15.91861 0.08306 22.00000 Natural Population -------------------------------------------------------- Core 5.99833 ( 99.9721% of 6) Valence 15.91861 ( 99.4913% of 16) Natural Minimal Basis 21.91694 ( 99.6224% of 22) Natural Rydberg Basis 0.08306 ( 0.3776% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.66)2p( 4.97)3d( 0.02) C 2 [core]2S( 0.72)2p( 2.70)3p( 0.02) N 3 [core]2S( 1.62)2p( 3.77)3d( 0.02) H 4 1S( 0.48) 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 21.73372 0.26628 3 5 0 3 1 1 0.18 2(2) 1.90 20.93100 1.06900 3 6 0 2 1 1 0.81 3(3) 1.90 21.73372 0.26628 3 5 0 3 1 1 0.18 4(1) 1.80 21.73372 0.26628 3 5 0 3 0 1 0.18 5(2) 1.80 21.73372 0.26628 3 5 0 3 0 1 0.18 6(1) 1.70 21.73372 0.26628 3 5 0 3 0 1 0.18 7(2) 1.70 21.73372 0.26628 3 5 0 3 0 1 0.18 8(1) 1.60 21.73372 0.26628 3 5 0 3 0 1 0.18 9(2) 1.60 21.73372 0.26628 3 5 0 3 0 1 0.18 10(1) 1.50 21.73372 0.26628 3 5 0 3 0 1 0.18 11(2) 1.50 20.38083 1.61917 3 5 0 3 1 3 0.81 12(3) 1.50 21.73372 0.26628 3 5 0 3 0 1 0.18 13(1) 1.80 21.73372 0.26628 3 5 0 3 0 1 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99832 ( 99.972% of 6) Valence Lewis 15.73539 ( 98.346% of 16) ================== ============================ Total Lewis 21.73372 ( 98.790% of 22) ----------------------------------------------------- Valence non-Lewis 0.23612 ( 1.073% of 22) Rydberg non-Lewis 0.03017 ( 0.137% of 22) ================== ============================ Total non-Lewis 0.26628 ( 1.210% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99696) BD ( 1) O 1 - C 2 ( 66.24%) 0.8138* O 1 s( 32.27%)p 2.09( 67.33%)d 0.01( 0.40%) -0.0000 0.5680 0.0020 -0.0010 -0.0003 0.1002 0.0036 -0.0050 0.0016 0.8143 -0.0141 -0.0034 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0277 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0434 -0.0035 -0.0362 -0.0008 ( 33.76%) 0.5811* C 2 s( 43.17%)p 1.31( 56.73%)d 0.00( 0.09%) -0.0001 0.6569 0.0121 0.0077 -0.0020 -0.0475 0.0153 0.0016 -0.0039 -0.7494 0.0525 0.0192 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0016 -0.0161 -0.0021 2. (1.96973) BD ( 1) O 1 - H 4 ( 75.75%) 0.8704* O 1 s( 20.26%)p 3.92( 79.37%)d 0.02( 0.37%) -0.0004 0.4501 -0.0034 0.0000 -0.0003 0.7910 -0.0089 -0.0005 -0.0023 -0.4092 0.0229 -0.0010 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0508 0.0011 -0.0315 0.0006 ( 24.25%) 0.4924* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0026 -0.0022 -0.0271 0.0099 0.0000 3. (1.99690) BD ( 1) C 2 - N 3 ( 43.23%) 0.6575* C 2 s( 52.91%)p 0.89( 47.05%)d 0.00( 0.05%) 0.0000 0.7273 -0.0017 -0.0061 0.0010 0.2975 0.0082 0.0013 -0.0016 0.6156 -0.0539 -0.0088 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0070 -0.0107 0.0012 ( 56.77%) 0.7535* N 3 s( 38.58%)p 1.58( 60.84%)d 0.01( 0.58%) 0.0000 0.6202 -0.0342 0.0019 0.0001 0.2393 -0.0024 0.0005 -0.0005 -0.7421 0.0194 0.0034 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.0046 -0.0375 -0.0024 4. (1.99788) BD ( 2) C 2 - N 3 ( 42.66%) 0.6531* C 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 0.9993 0.0247 0.0092 -0.0031 0.0000 0.0000 0.0023 0.0029 0.0265 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 57.34%) 0.7573* N 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 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 0.9977 -0.0066 0.0029 -0.0020 0.0000 0.0000 -0.0015 -0.0005 -0.0676 -0.0001 0.0000 0.0000 0.0000 0.0000 5. (1.98897) BD ( 3) C 2 - N 3 ( 45.48%) 0.6744* C 2 s( 3.82%)p25.15( 96.12%)d 0.02( 0.06%) 0.0001 -0.1948 0.0165 0.0014 0.0007 0.9525 0.0298 0.0075 -0.0052 -0.2301 0.0037 0.0037 0.0050 0.0000 0.0000 0.0000 0.0000 0.0220 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0009 0.0031 -0.0027 ( 54.52%) 0.7384* N 3 s( 3.29%)p29.28( 96.25%)d 0.14( 0.46%) 0.0000 -0.1807 0.0144 0.0026 0.0003 0.9679 -0.0117 0.0019 -0.0021 0.1597 -0.0064 -0.0030 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0656 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0010 0.0102 0.0010 6. (1.99969) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0003 -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 0.0000 0.0000 -0.0000 0.0000 7. (1.99910) CR ( 1) C 2 s(100.00%) 1.0000 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 -0.0000 0.0000 -0.0000 0.0000 8. (1.99954) CR ( 1) N 3 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 0.0006 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. (1.94804) LP ( 1) O 1 s( 47.37%)p 1.11( 52.46%)d 0.00( 0.18%) -0.0000 0.6882 0.0000 0.0007 0.0003 -0.6003 -0.0072 -0.0036 -0.0010 -0.4052 -0.0035 -0.0006 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0373 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0012 0.0127 -0.0003 10. (1.87473) LP ( 2) O 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 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 0.9986 0.0154 0.0003 0.0003 0.0000 0.0000 0.0390 -0.0020 0.0332 -0.0014 0.0000 0.0000 0.0000 0.0000 11. (1.96216) LP ( 1) N 3 s( 58.14%)p 0.72( 41.71%)d 0.00( 0.15%) -0.0009 0.7623 0.0181 -0.0006 0.0000 0.0350 0.0015 0.0002 0.0000 0.6444 0.0244 -0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0334 -0.0022 0.0190 -0.0013 12. (0.00211) RY*( 1) O 1 s( 0.00%)p 1.00( 97.03%)d 0.03( 2.97%) 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 -0.0154 0.9826 -0.0643 0.0204 0.0000 0.0000 0.0517 -0.0197 -0.0601 -0.1517 0.0000 0.0000 0.0000 0.0000 13. (0.00133) RY*( 2) O 1 s( 27.41%)p 2.35( 64.45%)d 0.30( 8.13%) -0.0000 -0.0028 0.5234 0.0111 -0.0019 -0.0035 -0.7755 -0.0922 0.0755 -0.0021 0.1333 0.0051 -0.1056 -0.0000 -0.0000 -0.0000 -0.0000 0.2056 0.1918 -0.0000 -0.0000 -0.0000 -0.0000 -0.0322 0.0217 0.0142 0.0241 14. (0.00043) RY*( 3) O 1 s( 28.39%)p 2.43( 69.11%)d 0.09( 2.50%) -0.0000 0.0013 0.5328 0.0003 0.0034 -0.0076 0.4609 -0.0358 -0.0377 0.0029 0.6447 -0.1630 -0.1837 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.1401 0.0000 0.0000 0.0000 0.0000 -0.0661 -0.0018 -0.0141 -0.0285 15. (0.00010) RY*( 4) O 1 s( 18.90%)p 1.49( 28.21%)d 2.80( 52.89%) 16. (0.00005) RY*( 5) O 1 s( 14.89%)p 3.78( 56.31%)d 1.93( 28.80%) 17. (0.00000) RY*( 6) O 1 s( 0.06%)p99.99( 99.93%)d 0.13( 0.01%) 18. (0.00000) RY*( 7) O 1 s( 64.63%)p 0.48( 31.30%)d 0.06( 4.07%) 19. (0.00000) RY*( 8) O 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 20. (0.00000) RY*( 9) O 1 s( 12.63%)p 6.68( 84.32%)d 0.24( 3.05%) 21. (0.00000) RY*(10) O 1 s( 18.74%)p 1.97( 36.84%)d 2.37( 44.42%) 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%) 24. (0.00000) RY*(13) O 1 s( 7.12%)p 1.47( 10.46%)d11.58( 82.42%) 25. (0.00000) RY*(14) O 1 s( 0.09%)p61.82( 5.56%)d99.99( 94.35%) 26. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 27. (0.00000) RY*(16) O 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 29. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 2.28%)d42.77( 97.72%) 30. (0.00000) RY*(19) O 1 s( 0.92%)p99.99( 98.68%)d 0.44( 0.40%) 31. (0.00000) RY*(20) O 1 s( 1.83%)p 2.05( 3.76%)d51.60( 94.41%) 32. (0.00001) RY*(21) O 1 s( 3.68%)p 2.68( 9.88%)d23.47( 86.44%) 33. (0.00000) RY*(22) O 1 s( 0.85%)p 2.37( 2.01%)d99.99( 97.14%) 34. (0.01812) RY*( 1) C 2 s( 2.39%)p40.81( 97.34%)d 0.12( 0.28%) -0.0000 0.0027 0.1539 -0.0128 -0.0003 0.0087 0.1218 -0.0033 -0.0129 0.0744 0.9725 -0.0777 0.0309 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.0237 -0.0226 -0.0155 35. (0.00176) RY*( 2) C 2 s( 0.00%)p 1.00( 12.13%)d 7.24( 87.87%) 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 -0.0286 0.1532 -0.0718 -0.3031 0.0000 0.0000 0.0522 -0.0631 0.9327 0.0444 0.0000 0.0000 0.0000 0.0000 36. (0.00154) RY*( 3) C 2 s( 7.48%)p 5.03( 37.65%)d 7.33( 54.87%) 0.0000 0.0026 0.2681 -0.0520 -0.0143 0.0269 -0.4654 0.1917 0.3444 -0.0052 0.0082 -0.0575 -0.0196 -0.0000 -0.0000 -0.0000 -0.0000 -0.7089 -0.1109 -0.0000 -0.0000 -0.0000 -0.0000 -0.1265 0.0534 -0.0471 -0.1129 37. (0.00053) RY*( 4) C 2 s( 10.62%)p 5.00( 53.07%)d 3.42( 36.31%) 0.0000 0.0069 -0.1000 0.2737 0.1458 -0.0124 0.6733 0.0959 0.0793 -0.0004 -0.0587 -0.0361 0.2387 0.0000 0.0000 0.0000 0.0000 -0.4648 -0.0950 0.0000 0.0000 0.0000 0.0000 0.2962 0.1613 0.1328 -0.0816 38. (0.00007) RY*( 5) C 2 s( 69.77%)p 0.06( 4.26%)d 0.37( 25.97%) 39. (0.00003) RY*( 6) C 2 s( 12.75%)p 5.69( 72.62%)d 1.15( 14.63%) 40. (0.00000) RY*( 7) C 2 s( 93.69%)p 0.02( 1.77%)d 0.05( 4.54%) 41. (0.00000) RY*( 8) C 2 s( 0.49%)p99.99( 96.36%)d 6.42( 3.15%) 42. (0.00000) RY*( 9) C 2 s( 93.61%)p 0.02( 1.66%)d 0.05( 4.73%) 43. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 97.35%)d 0.03( 2.65%) 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 46. (0.00000) RY*(13) C 2 s( 0.28%)p99.99( 94.76%)d17.49( 4.96%) 47. (0.00000) RY*(14) C 2 s( 0.11%)p 4.12( 0.44%)d99.99( 99.46%) 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 49. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 50. (0.00000) RY*(17) C 2 s( 0.31%)p99.99( 88.93%)d34.17( 10.76%) 51. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 52. (0.00000) RY*(19) C 2 s( 6.79%)p 5.96( 40.46%)d 7.76( 52.75%) 53. (0.00000) RY*(20) C 2 s( 0.10%)p47.89( 5.03%)d99.99( 94.87%) 54. (0.00000) RY*(21) C 2 s( 1.39%)p 3.35( 4.64%)d67.74( 93.97%) 55. (0.00000) RY*(22) C 2 s( 0.31%)p 3.63( 1.12%)d99.99( 98.57%) 56. (0.00071) RY*( 1) N 3 s( 0.00%)p 1.00( 70.81%)d 0.41( 29.19%) 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 -0.0250 0.8328 0.1075 -0.0493 0.0000 0.0000 -0.0382 0.0192 -0.4438 0.3052 0.0000 0.0000 0.0000 0.0000 57. (0.00068) RY*( 2) N 3 s( 31.61%)p 1.27( 40.10%)d 0.89( 28.29%) -0.0000 0.0213 0.5428 0.1442 -0.0147 0.0145 -0.5369 -0.0123 -0.0018 -0.0458 -0.2837 0.0920 0.1459 -0.0000 -0.0000 -0.0000 -0.0000 0.3735 -0.2115 -0.0000 -0.0000 -0.0000 -0.0000 0.2910 0.0275 0.1088 0.0368 58. (0.00034) RY*( 3) N 3 s( 1.45%)p50.74( 73.70%)d17.11( 24.85%) 0.0000 -0.0319 -0.0029 0.1115 0.0327 0.0166 -0.3604 -0.0050 -0.0036 0.0317 0.7680 -0.0591 -0.1114 0.0000 0.0000 0.0000 0.0000 0.3103 -0.1354 0.0000 0.0000 0.0000 0.0000 -0.2959 -0.0446 -0.2101 -0.0126 59. (0.00009) RY*( 4) N 3 s( 20.95%)p 2.95( 61.88%)d 0.82( 17.17%) 60. (0.00005) RY*( 5) N 3 s( 2.25%)p20.23( 45.53%)d23.21( 52.22%) 61. (0.00000) RY*( 6) N 3 s( 0.26%)p99.99( 98.26%)d 5.64( 1.48%) 62. (0.00000) RY*( 7) N 3 s( 92.89%)p 0.03( 3.16%)d 0.04( 3.95%) 63. (0.00000) RY*( 8) N 3 s( 12.78%)p 4.21( 53.82%)d 2.61( 33.40%) 64. (0.00000) RY*( 9) N 3 s( 6.17%)p10.28( 63.40%)d 4.93( 30.43%) 65. (0.00000) RY*(10) N 3 s( 99.67%)p 0.00( 0.31%)d 0.00( 0.03%) 66. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 68. (0.00000) RY*(13) N 3 s( 2.48%)p10.04( 24.87%)d29.32( 72.65%) 69. (0.00000) RY*(14) N 3 s( 4.87%)p 1.81( 8.85%)d17.70( 86.28%) 70. (0.00000) RY*(15) N 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 71. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 72. (0.00000) RY*(17) N 3 s( 0.00%)p 1.00( 22.28%)d 3.49( 77.72%) 73. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 7.31%)d12.68( 92.69%) 74. (0.00000) RY*(19) N 3 s( 24.21%)p 1.18( 28.64%)d 1.95( 47.15%) 75. (0.00000) RY*(20) N 3 s( 0.15%)p23.19( 3.45%)d99.99( 96.40%) 76. (0.00000) RY*(21) N 3 s( 0.14%)p99.99( 94.07%)d41.16( 5.79%) 77. (0.00000) RY*(22) N 3 s( 0.10%)p12.15( 1.18%)d99.99( 98.72%) 78. (0.00080) 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. (0.00070) RY*( 2) H 4 s( 63.63%)p 0.57( 36.37%) -0.0016 0.7973 0.0254 0.2200 0.5615 0.0000 80. (0.00043) RY*( 3) H 4 s( 96.97%)p 0.03( 3.03%) 0.0073 -0.0434 0.9837 0.1672 -0.0483 0.0000 81. (0.00028) RY*( 4) H 4 s( 35.18%)p 1.84( 64.82%) 0.0031 0.5931 0.0069 -0.1170 -0.7966 -0.0000 82. (0.00001) RY*( 5) H 4 s( 4.30%)p22.24( 95.70%) 83. (0.02682) BD*( 1) O 1 - C 2 ( 33.76%) 0.5811* O 1 s( 32.27%)p 2.09( 67.33%)d 0.01( 0.40%) 0.0000 -0.5680 -0.0020 0.0010 0.0003 -0.1002 -0.0036 0.0050 -0.0016 -0.8143 0.0141 0.0034 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0277 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0434 0.0035 0.0362 0.0008 ( 66.24%) -0.8138* C 2 s( 43.17%)p 1.31( 56.73%)d 0.00( 0.09%) 0.0001 -0.6569 -0.0121 -0.0077 0.0020 0.0475 -0.0153 -0.0016 0.0039 0.7494 -0.0525 -0.0192 0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0044 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0249 -0.0016 0.0161 0.0021 84. (0.00941) BD*( 1) O 1 - H 4 ( 24.25%) 0.4924* O 1 s( 20.26%)p 3.92( 79.37%)d 0.02( 0.37%) 0.0004 -0.4501 0.0034 -0.0000 0.0003 -0.7910 0.0089 0.0005 0.0023 0.4092 -0.0229 0.0010 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0102 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0508 -0.0011 0.0315 -0.0006 ( 75.75%) -0.8704* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0026 0.0022 0.0271 -0.0099 -0.0000 85. (0.01749) BD*( 1) C 2 - N 3 ( 56.77%) 0.7535* C 2 s( 52.91%)p 0.89( 47.05%)d 0.00( 0.05%) 0.0000 0.7273 -0.0017 -0.0061 0.0010 0.2975 0.0082 0.0013 -0.0016 0.6156 -0.0539 -0.0088 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0070 -0.0107 0.0012 ( 43.23%) -0.6575* N 3 s( 38.58%)p 1.58( 60.84%)d 0.01( 0.58%) 0.0000 0.6202 -0.0342 0.0019 0.0001 0.2393 -0.0024 0.0005 -0.0005 -0.7421 0.0194 0.0034 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0645 -0.0046 -0.0375 -0.0024 86. (0.12201) BD*( 2) C 2 - N 3 ( 57.34%) 0.7573* C 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 0.9993 0.0247 0.0092 -0.0031 0.0000 0.0000 0.0023 0.0029 0.0265 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 42.66%) -0.6531* N 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 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 0.9977 -0.0066 0.0029 -0.0020 0.0000 0.0000 -0.0015 -0.0005 -0.0676 -0.0001 0.0000 0.0000 0.0000 0.0000 87. (0.06039) BD*( 3) C 2 - N 3 ( 54.52%) 0.7384* C 2 s( 3.82%)p25.15( 96.12%)d 0.02( 0.06%) 0.0001 -0.1948 0.0165 0.0014 0.0007 0.9525 0.0298 0.0075 -0.0052 -0.2301 0.0037 0.0037 0.0050 0.0000 0.0000 0.0000 0.0000 0.0220 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0009 0.0031 -0.0027 ( 45.48%) -0.6744* N 3 s( 3.29%)p29.28( 96.25%)d 0.14( 0.46%) 0.0000 -0.1807 0.0144 0.0026 0.0003 0.9679 -0.0117 0.0019 -0.0021 0.1597 -0.0064 -0.0030 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0656 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0010 0.0102 0.0010 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 - C 2 90.0 84.1 90.0 82.8 1.3 90.0 267.1 3.0 3. BD ( 1) C 2 - N 3 90.0 87.6 90.0 61.0 26.6 90.0 288.2 20.5 4. BD ( 2) C 2 - N 3 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 3) C 2 - N 3 90.0 87.6 90.0 167.5 79.9 90.0 189.0 78.6 9. LP ( 1) O 1 -- -- 90.0 213.9 -- -- -- -- 10. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) N 3 -- -- 90.0 86.9 -- -- -- -- 86. BD*( 2) C 2 - N 3 90.0 87.6 0.0 0.0 90.0 0.0 0.0 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) O 1 - C 2 / 81. RY*( 4) H 4 0.54 3.08 0.036 1. BD ( 1) O 1 - C 2 / 85. BD*( 1) C 2 - N 3 5.83 1.89 0.094 1. BD ( 1) O 1 - C 2 / 87. BD*( 3) C 2 - N 3 0.61 1.17 0.024 2. BD ( 1) O 1 - H 4 / 34. RY*( 1) C 2 2.32 1.98 0.061 2. BD ( 1) O 1 - H 4 / 36. RY*( 3) C 2 1.35 2.72 0.054 2. BD ( 1) O 1 - H 4 / 85. BD*( 1) C 2 - N 3 2.12 1.66 0.053 2. BD ( 1) O 1 - H 4 / 87. BD*( 3) C 2 - N 3 10.41 0.94 0.089 3. BD ( 1) C 2 - N 3 / 34. RY*( 1) C 2 0.68 2.17 0.034 3. BD ( 1) C 2 - N 3 / 83. BD*( 1) O 1 - C 2 6.11 1.38 0.082 4. BD ( 2) C 2 - N 3 / 12. RY*( 1) O 1 1.38 1.04 0.034 4. BD ( 2) C 2 - N 3 / 86. BD*( 2) C 2 - N 3 0.70 0.44 0.016 5. BD ( 3) C 2 - N 3 / 13. RY*( 2) O 1 0.70 1.60 0.030 5. BD ( 3) C 2 - N 3 / 83. BD*( 1) O 1 - C 2 1.81 0.79 0.034 5. BD ( 3) C 2 - N 3 / 84. BD*( 1) O 1 - H 4 3.09 0.75 0.043 6. CR ( 1) O 1 / 34. RY*( 1) C 2 2.89 20.21 0.217 6. CR ( 1) O 1 / 79. RY*( 2) H 4 0.54 21.00 0.095 6. CR ( 1) O 1 / 85. BD*( 1) C 2 - N 3 2.84 19.89 0.213 7. CR ( 1) C 2 / 57. RY*( 2) N 3 0.54 11.67 0.071 7. CR ( 1) C 2 / 58. RY*( 3) N 3 1.37 11.20 0.111 7. CR ( 1) C 2 / 83. BD*( 1) O 1 - C 2 1.33 10.54 0.106 7. CR ( 1) C 2 / 85. BD*( 1) C 2 - N 3 1.99 11.01 0.133 8. CR ( 1) N 3 / 34. RY*( 1) C 2 6.76 15.23 0.288 8. CR ( 1) N 3 / 83. BD*( 1) O 1 - C 2 7.23 14.44 0.290 9. LP ( 1) O 1 / 34. RY*( 1) C 2 3.30 1.86 0.071 9. LP ( 1) O 1 / 79. RY*( 2) H 4 0.70 2.66 0.039 9. LP ( 1) O 1 / 85. BD*( 1) C 2 - N 3 10.73 1.54 0.116 9. LP ( 1) O 1 / 87. BD*( 3) C 2 - N 3 3.90 0.82 0.051 10. LP ( 2) O 1 / 35. RY*( 2) C 2 1.76 3.09 0.068 10. LP ( 2) O 1 / 78. RY*( 1) H 4 1.16 2.21 0.047 10. LP ( 2) O 1 / 86. BD*( 2) C 2 - N 3 41.25 0.47 0.125 11. LP ( 1) N 3 / 34. RY*( 1) C 2 17.70 1.71 0.156 11. LP ( 1) N 3 / 39. RY*( 6) C 2 0.62 1.86 0.031 11. LP ( 1) N 3 / 41. RY*( 8) C 2 3.27 2.71 0.085 11. LP ( 1) N 3 / 83. BD*( 1) O 1 - C 2 17.69 0.92 0.114 86. BD*( 2) C 2 - N 3 / 43. RY*( 10) C 2 1.45 0.66 0.112 86. BD*( 2) C 2 - N 3 / 56. RY*( 1) N 3 0.50 0.95 0.079 86. BD*( 2) C 2 - N 3 / 72. RY*( 17) N 3 0.60 1.10 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHNO) 1. BD ( 1) O 1 - C 2 1.99696 -1.04454 85(g),87(g),81(v) 2. BD ( 1) O 1 - H 4 1.96973 -0.80941 87(v),34(v),85(v),36(v) 3. BD ( 1) C 2 - N 3 1.99690 -1.00544 83(g),34(g) 4. BD ( 2) C 2 - N 3 1.99788 -0.36676 12(v),86(g) 5. BD ( 3) C 2 - N 3 1.98897 -0.41880 84(v),83(g),13(v) 6. CR ( 1) O 1 1.99969 -19.03790 34(v),85(v),79(v) 7. CR ( 1) C 2 1.99910 -10.16430 85(g),58(v),83(g),57(v) 8. CR ( 1) N 3 1.99954 -14.06618 83(v),34(v) 9. LP ( 1) O 1 1.94804 -0.69533 85(v),87(v),34(v),79(v) 10. LP ( 2) O 1 1.87473 -0.40276 86(v),35(v),78(v) 11. LP ( 1) N 3 1.96216 -0.54234 34(v),83(v),41(v),39(v) 12. RY*( 1) O 1 0.00211 0.67393 13. RY*( 2) O 1 0.00133 1.18522 14. RY*( 3) O 1 0.00043 1.40616 15. RY*( 4) O 1 0.00010 2.01908 16. RY*( 5) O 1 0.00005 1.27967 17. RY*( 6) O 1 0.00000 3.21387 18. RY*( 7) O 1 0.00000 2.11020 19. RY*( 8) O 1 0.00000 49.29553 20. RY*( 9) O 1 0.00000 3.99492 21. RY*( 10) O 1 0.00000 1.49389 22. RY*( 11) O 1 0.00000 2.52133 23. RY*( 12) O 1 0.00000 3.05751 24. RY*( 13) O 1 0.00000 1.52743 25. RY*( 14) O 1 0.00000 6.44531 26. RY*( 15) O 1 0.00000 1.33307 27. RY*( 16) O 1 0.00000 6.61771 28. RY*( 17) O 1 0.00000 1.52288 29. RY*( 18) O 1 0.00000 6.60497 30. RY*( 19) O 1 0.00000 2.82589 31. RY*( 20) O 1 0.00000 6.58678 32. RY*( 21) O 1 0.00001 1.58919 33. RY*( 22) O 1 0.00000 6.62640 34. RY*( 1) C 2 0.01812 1.16789 35. RY*( 2) C 2 0.00176 2.69143 36. RY*( 3) C 2 0.00154 1.91196 37. RY*( 4) C 2 0.00053 3.68656 38. RY*( 5) C 2 0.00007 1.42585 39. RY*( 6) C 2 0.00003 1.32208 40. RY*( 7) C 2 0.00000 15.40373 41. RY*( 8) C 2 0.00000 2.16614 42. RY*( 9) C 2 0.00000 3.15057 43. RY*( 10) C 2 0.00000 0.73326 44. RY*( 11) C 2 0.00000 1.34047 45. RY*( 12) C 2 0.00000 1.63747 46. RY*( 13) C 2 0.00000 1.41312 47. RY*( 14) C 2 0.00000 2.61551 48. RY*( 15) C 2 0.00000 2.68708 49. RY*( 16) C 2 0.00000 1.39092 50. RY*( 17) C 2 0.00000 1.85534 51. RY*( 18) C 2 0.00000 2.51837 52. RY*( 19) C 2 0.00000 2.92478 53. RY*( 20) C 2 0.00000 2.51091 54. RY*( 21) C 2 0.00000 2.74844 55. RY*( 22) C 2 0.00000 1.87374 56. RY*( 1) N 3 0.00071 1.02076 57. RY*( 2) N 3 0.00068 1.50266 58. RY*( 3) N 3 0.00034 1.03984 59. RY*( 4) N 3 0.00009 2.37686 60. RY*( 5) N 3 0.00005 3.29024 61. RY*( 6) N 3 0.00000 3.81606 62. RY*( 7) N 3 0.00000 2.90437 63. RY*( 8) N 3 0.00000 0.97961 64. RY*( 9) N 3 0.00000 2.19757 65. RY*( 10) N 3 0.00000 33.49057 66. RY*( 11) N 3 0.00000 0.53605 67. RY*( 12) N 3 0.00000 3.82277 68. RY*( 13) N 3 0.00000 1.33074 69. RY*( 14) N 3 0.00000 3.98805 70. RY*( 15) N 3 0.00000 1.20239 71. RY*( 16) N 3 0.00000 4.59068 72. RY*( 17) N 3 0.00000 1.17383 73. RY*( 18) N 3 0.00000 4.65186 74. RY*( 19) N 3 0.00000 1.61535 75. RY*( 20) N 3 0.00000 4.90049 76. RY*( 21) N 3 0.00000 0.64555 77. RY*( 22) N 3 0.00000 4.69660 78. RY*( 1) H 4 0.00080 1.81133 79. RY*( 2) H 4 0.00070 1.95989 80. RY*( 3) H 4 0.00043 0.75418 81. RY*( 4) H 4 0.00028 2.03856 82. RY*( 5) H 4 0.00001 2.54686 83. BD*( 1) O 1 - C 2 0.02682 0.37570 84. BD*( 1) O 1 - H 4 0.00941 0.32834 85. BD*( 1) C 2 - N 3 0.01749 0.84916 86. BD*( 2) C 2 - N 3 0.12201 0.06935 43(g),72(g) 87. BD*( 3) C 2 - N 3 0.06039 0.12955 ------------------------------- Total Lewis 21.73372 ( 98.7896%) Valence non-Lewis 0.23612 ( 1.0733%) Rydberg non-Lewis 0.03017 ( 0.1371%) ------------------------------- 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 cya nic acid (atoms only)\\0,1\O,0,0.,0.,0.\C,0,0.133189,1.291088,0.\N,0,0 .180767,2.443559,0.\H,0,0.865655,-0.436146,0.\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-168.6972361\RMSD=1.437e-09\Dipole=0.570985,-1.4643115 ,0.\Quadrupole=1.1943666,-1.1779266,-0.01644,-2.2851198,0.,0.\PG=CS [S G(C1H1N1O1)]\\@ The archive entry for this job was punched. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:05:23 2026.