Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385450/Gau-74003.inp" -scrdir="/scratch/webmo-1704971/385450/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 74004. 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 7-Jun-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; ----------------------- CHN hydrogen isocyanide ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 H 1 B2 2 A1 Variables: B1 1.16452 B2 0.99898 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.164519 3 1 0 0.000000 0.000000 -0.998977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.164519 0.000000 3 H 0.998977 2.163496 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.427724 2 6 0 0.000000 0.000000 -0.736795 3 1 0 0.000000 0.000000 1.426701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.7207927 45.7207927 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 0.6293480000D+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 **** 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 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 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2611085133 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 60 RedAO= T EigKep= 8.22D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4332890256 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36295 -10.23115 -0.96302 -0.67967 -0.39124 Alpha occ. eigenvalues -- -0.39124 -0.33005 Alpha virt. eigenvalues -- -0.00177 -0.00177 -0.00015 0.05356 0.07161 Alpha virt. eigenvalues -- 0.07161 0.08751 0.15867 0.15867 0.19086 Alpha virt. eigenvalues -- 0.21971 0.39158 0.47473 0.54405 0.54405 Alpha virt. eigenvalues -- 0.64229 0.64229 0.69829 0.73847 0.73847 Alpha virt. eigenvalues -- 0.85846 0.85846 0.87574 0.90088 1.10858 Alpha virt. eigenvalues -- 1.11300 1.11300 1.37415 1.37590 1.37590 Alpha virt. eigenvalues -- 1.74560 1.97105 1.97105 2.61974 2.78408 Alpha virt. eigenvalues -- 2.78408 3.20636 3.23996 3.23996 3.35527 Alpha virt. eigenvalues -- 3.35527 3.38021 3.74204 3.88246 3.88246 Alpha virt. eigenvalues -- 4.72303 4.72303 4.76450 5.02563 5.02563 Alpha virt. eigenvalues -- 5.55650 24.01700 35.69687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36295 -10.23115 -0.96302 -0.67967 -0.39124 1 1 N 1S 0.55721 -0.00029 -0.11107 -0.03289 0.00000 2 2S 0.46561 0.00008 -0.17467 -0.05220 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.23867 5 2PZ 0.00064 -0.00101 -0.05926 0.21936 0.00000 6 3S 0.01590 0.00071 0.47891 0.14481 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.35841 9 3PZ -0.00146 0.00476 -0.06827 0.29291 0.00000 10 4S 0.00628 -0.02872 0.24914 0.19673 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.30002 13 4PZ 0.00049 0.01203 0.00103 0.09638 0.00000 14 5S -0.00069 0.01264 -0.02727 0.03235 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.04146 17 5PZ -0.00295 -0.00007 0.01831 0.00231 0.00000 18 6D 0 0.00069 -0.00005 0.01458 0.00013 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00817 21 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00557 -0.00788 0.00161 0.01227 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01790 26 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00007 0.56285 -0.06842 0.06090 0.00000 29 2S 0.00061 0.46342 -0.10419 0.09526 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.15542 32 2PZ 0.00021 0.00163 0.10475 -0.07559 0.00000 33 3S -0.00498 0.02436 0.27393 -0.27325 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.22289 36 3PZ -0.00574 0.01013 0.12769 -0.09720 0.00000 37 4S -0.00492 0.01069 0.10789 -0.16147 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.11356 40 4PZ -0.00113 0.00733 0.02736 -0.03729 0.00000 41 5S -0.00108 -0.00595 0.02284 -0.00785 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00571 44 5PZ -0.00007 -0.00315 0.00497 -0.00029 0.00000 45 6D 0 -0.00121 0.00205 0.01988 -0.01405 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.02365 48 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00190 0.00265 0.01511 -0.00606 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.02268 53 7D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S -0.00070 0.00151 0.06666 0.17879 0.00000 56 2S -0.00886 0.00328 0.06586 0.22664 0.00000 57 3S 0.00573 -0.00550 -0.01862 0.02607 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.02555 60 4PZ 0.00339 -0.00113 -0.01768 -0.03171 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.39124 -0.33005 -0.00177 -0.00177 -0.00015 1 1 N 1S 0.00000 0.03006 0.00000 0.00000 0.03431 2 2S 0.00000 0.04918 0.00000 0.00000 0.05687 3 2PX 0.23867 0.00000 0.00000 -0.15858 0.00000 4 2PY 0.00000 0.00000 -0.15858 0.00000 0.00000 5 2PZ 0.00000 0.08498 0.00000 0.00000 -0.08178 6 3S 0.00000 -0.15192 0.00000 0.00000 -0.17681 7 3PX 0.35841 0.00000 0.00000 -0.24411 0.00000 8 3PY 0.00000 0.00000 -0.24411 0.00000 0.00000 9 3PZ 0.00000 0.11252 0.00000 0.00000 -0.09791 10 4S 0.00000 -0.17444 0.00000 0.00000 -0.81299 11 4PX 0.30002 0.00000 0.00000 -0.35441 0.00000 12 4PY 0.00000 0.00000 -0.35441 0.00000 0.00000 13 4PZ 0.00000 0.06704 0.00000 0.00000 0.08239 14 5S 0.00000 -0.06463 0.00000 0.00000 -2.29809 15 5PX 0.04146 0.00000 0.00000 -0.54758 0.00000 16 5PY 0.00000 0.00000 -0.54758 0.00000 0.00000 17 5PZ 0.00000 0.01627 0.00000 0.00000 1.25554 18 6D 0 0.00000 -0.00325 0.00000 0.00000 0.00461 19 6D+1 -0.00817 0.00000 0.00000 -0.01256 0.00000 20 6D-1 0.00000 0.00000 -0.01256 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00526 0.00000 0.00000 -0.04262 24 7D+1 -0.01790 0.00000 0.00000 -0.04137 0.00000 25 7D-1 0.00000 0.00000 -0.04137 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.08249 0.00000 0.00000 0.00217 29 2S 0.00000 -0.13262 0.00000 0.00000 0.00436 30 2PX 0.15542 0.00000 0.00000 0.21739 0.00000 31 2PY 0.00000 0.00000 0.21739 0.00000 0.00000 32 2PZ 0.00000 -0.20412 0.00000 0.00000 0.04624 33 3S 0.00000 0.37430 0.00000 0.00000 -0.04204 34 3PX 0.22289 0.00000 0.00000 0.31917 0.00000 35 3PY 0.00000 0.00000 0.31917 0.00000 0.00000 36 3PZ 0.00000 -0.26791 0.00000 0.00000 0.13682 37 4S 0.00000 0.56029 0.00000 0.00000 0.97453 38 4PX 0.11356 0.00000 0.00000 0.55927 0.00000 39 4PY 0.00000 0.00000 0.55927 0.00000 0.00000 40 4PZ 0.00000 -0.15083 0.00000 0.00000 0.40231 41 5S 0.00000 0.10679 0.00000 0.00000 2.58094 42 5PX 0.00571 0.00000 0.00000 0.56571 0.00000 43 5PY 0.00000 0.00000 0.56571 0.00000 0.00000 44 5PZ 0.00000 -0.00562 0.00000 0.00000 0.78182 45 6D 0 0.00000 -0.01726 0.00000 0.00000 0.00382 46 6D+1 0.02365 0.00000 0.00000 -0.01009 0.00000 47 6D-1 0.00000 0.00000 -0.01009 0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.01650 0.00000 0.00000 0.04251 51 7D+1 0.02268 0.00000 0.00000 -0.00195 0.00000 52 7D-1 0.00000 0.00000 -0.00195 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.03948 0.00000 0.00000 0.02369 56 2S 0.00000 0.07148 0.00000 0.00000 0.11998 57 3S 0.00000 0.04848 0.00000 0.00000 0.02398 58 4PX 0.02555 0.00000 0.00000 -0.03312 0.00000 59 4PY 0.00000 0.00000 -0.03312 0.00000 0.00000 60 4PZ 0.00000 -0.00279 0.00000 0.00000 0.02430 11 12 13 14 15 V V V V V Eigenvalues -- 0.05356 0.07161 0.07161 0.08751 0.15867 1 1 N 1S -0.02230 0.00000 0.00000 -0.00394 0.00000 2 2S -0.03613 0.00000 0.00000 -0.00555 0.00000 3 2PX 0.00000 0.00000 -0.03077 0.00000 0.00000 4 2PY 0.00000 -0.03077 0.00000 0.00000 -0.14476 5 2PZ 0.05465 0.00000 0.00000 0.06253 0.00000 6 3S 0.08193 0.00000 0.00000 -0.04009 0.00000 7 3PX 0.00000 0.00000 -0.04707 0.00000 0.00000 8 3PY 0.00000 -0.04707 0.00000 0.00000 -0.16969 9 3PZ 0.06766 0.00000 0.00000 0.06811 0.00000 10 4S 0.18297 0.00000 0.00000 1.13675 0.00000 11 4PX 0.00000 0.00000 0.02825 0.00000 0.00000 12 4PY 0.00000 0.02825 0.00000 0.00000 -0.61602 13 4PZ 0.56570 0.00000 0.00000 -0.16163 0.00000 14 5S -0.92757 0.00000 0.00000 -1.17448 0.00000 15 5PX 0.00000 0.00000 0.32572 0.00000 0.00000 16 5PY 0.00000 0.32572 0.00000 0.00000 2.14881 17 5PZ 0.42435 0.00000 0.00000 -1.13577 0.00000 18 6D 0 -0.01142 0.00000 0.00000 -0.01264 0.00000 19 6D+1 0.00000 0.00000 0.00922 0.00000 0.00000 20 6D-1 0.00000 0.00922 0.00000 0.00000 -0.00367 21 6D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00200 0.00000 0.00000 0.07335 0.00000 24 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0.00000 0.00000 0.00000 0.00000 0.07594 56 2S 0.00000 0.00000 0.00000 0.00000 0.06745 57 3S 0.00000 0.00000 -0.00000 0.00000 0.00398 58 4PX 0.00007 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.12180 57 3S 0.01275 0.00688 58 4PX 0.00000 0.00000 0.00131 59 4PY 0.00000 0.00000 0.00000 0.00131 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00268 Gross orbital populations: 1 1 1 N 1S 1.09447 2 2S 0.89622 3 2PX 0.26731 4 2PY 0.26731 5 2PZ 0.28963 6 3S 0.88191 7 3PX 0.59543 8 3PY 0.59543 9 3PZ 0.58197 10 4S 0.49686 11 4PX 0.48935 12 4PY 0.48935 13 4PZ 0.12159 14 5S -0.06470 15 5PX 0.04116 16 5PY 0.04116 17 5PZ -0.01521 18 6D 0 0.00282 19 6D+1 0.00092 20 6D-1 0.00092 21 6D+2 -0.00000 22 6D-2 -0.00000 23 7D 0 0.00070 24 7D+1 0.00726 25 7D-1 0.00726 26 7D+2 -0.00000 27 7D-2 -0.00000 28 2 C 1S 1.10468 29 2S 0.88337 30 2PX 0.12339 31 2PY 0.12339 32 2PZ 0.29616 33 3S 0.93043 34 3PX 0.28537 35 3PY 0.28537 36 3PZ 0.54343 37 4S 0.92928 38 4PX 0.14624 39 4PY 0.14624 40 4PZ 0.17048 41 5S 0.12846 42 5PX 0.00410 43 5PY 0.00410 44 5PZ 0.00499 45 6D 0 0.01195 46 6D+1 0.00732 47 6D-1 0.00732 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.01039 51 7D+1 0.01908 52 7D-1 0.01908 53 7D+2 0.00000 54 7D-2 -0.00000 55 3 H 1S 0.25838 56 2S 0.39748 57 3S 0.01722 58 4PX 0.01307 59 4PY 0.01307 60 4PZ 0.02702 Condensed to atoms (all electrons): 1 2 3 1 N 6.239800 0.490566 0.358752 2 C 0.490566 5.704837 -0.010764 3 H 0.358752 -0.010764 0.378255 Mulliken charges: 1 1 N -0.089118 2 C -0.184639 3 H 0.273757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.184639 2 C -0.184639 Electronic spatial extent (au): = 49.3587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0929 Tot= 3.0929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1824 YY= -12.1824 ZZ= -10.4513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5770 YY= -0.5770 ZZ= 1.1541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6419 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5760 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5760 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3772 YYYY= -13.3772 ZZZZ= -43.1254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4591 XXZZ= -10.1895 YYZZ= -10.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.426110851327D+01 E-N=-2.664372121019D+02 KE= 9.308795872955D+01 Symmetry A1 KE= 8.703622658585D+01 Symmetry A2 KE= 3.866672057163D-51 Symmetry B1 KE= 3.025866071852D+00 Symmetry B2 KE= 3.025866071852D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.362950 22.041736 2 O -10.231150 15.956493 3 O -0.963021 2.270622 4 O -0.679674 1.727539 5 O -0.391236 1.512933 6 O -0.391236 1.512933 7 O -0.330053 1.521724 8 V -0.001772 1.258096 9 V -0.001772 1.258096 10 V -0.000148 0.444270 11 V 0.053563 0.508938 12 V 0.071614 0.308204 13 V 0.071614 0.308204 14 V 0.087515 0.292634 15 V 0.158666 0.644755 16 V 0.158666 0.644755 17 V 0.190861 0.557903 18 V 0.219706 0.684608 19 V 0.391581 1.052498 20 V 0.474727 1.339700 21 V 0.544051 1.428288 22 V 0.544051 1.428288 23 V 0.642287 1.114345 24 V 0.642287 1.114345 25 V 0.698288 2.106190 26 V 0.738469 1.682008 27 V 0.738469 1.682008 28 V 0.858458 1.850446 29 V 0.858458 1.850446 30 V 0.875742 2.776281 31 V 0.900881 2.110935 32 V 1.108583 2.362289 33 V 1.112996 1.719326 34 V 1.112996 1.719326 35 V 1.374154 2.721771 36 V 1.375897 2.082310 37 V 1.375897 2.082310 38 V 1.745599 3.791951 39 V 1.971049 2.990471 40 V 1.971049 2.990471 41 V 2.619740 4.373770 42 V 2.784085 6.136744 43 V 2.784085 6.136744 44 V 3.206355 5.575625 45 V 3.239960 4.905203 46 V 3.239960 4.905203 47 V 3.355270 5.592126 48 V 3.355270 5.592126 49 V 3.380206 6.519845 50 V 3.742041 6.388054 51 V 3.882455 8.542923 52 V 3.882455 8.542923 53 V 4.723031 7.193453 54 V 4.723031 7.193453 55 V 4.764502 9.395393 56 V 5.025626 7.538210 57 V 5.025626 7.538210 58 V 5.556501 8.508259 59 V 24.016999 60.484148 60 V 35.696874 88.990676 Total kinetic energy from orbitals= 9.308795872955D+01 ******************************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: CHN hydrogen isocyanide Storage needed: 11160 in NPA, 14616 in NBO (********** available) GSVD: LWork= 80 too small for GESVD, short by 6600 words or 6600 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99932 -14.19323 2 N 1 S Val( 2S) 1.32294 -0.57746 3 N 1 S Ryd( 3S) 0.00420 0.73891 4 N 1 S Ryd( 4S) 0.00003 3.84522 5 N 1 S Ryd( 5S) 0.00000 32.32945 6 N 1 px Val( 2p) 1.46669 -0.26960 7 N 1 px Ryd( 3p) 0.00000 0.74543 8 N 1 px Ryd( 4p) 0.00000 0.83129 9 N 1 px Ryd( 5p) 0.00000 3.13558 10 N 1 py Val( 2p) 1.46669 -0.26960 11 N 1 py Ryd( 3p) 0.00000 0.74543 12 N 1 py Ryd( 4p) 0.00000 0.83129 13 N 1 py Ryd( 5p) 0.00000 3.13558 14 N 1 pz Val( 2p) 1.44483 -0.29051 15 N 1 pz Ryd( 4p) 0.00217 1.09908 16 N 1 pz Ryd( 3p) 0.00005 0.63731 17 N 1 pz Ryd( 5p) 0.00000 4.19577 18 N 1 dxy Ryd( 3d) 0.00000 1.98969 19 N 1 dxy Ryd( 4d) 0.00000 3.75000 20 N 1 dxz Ryd( 3d) 0.00097 2.09417 21 N 1 dxz Ryd( 4d) 0.00003 4.43958 22 N 1 dyz Ryd( 3d) 0.00097 2.09417 23 N 1 dyz Ryd( 4d) 0.00003 4.43958 24 N 1 dx2y2 Ryd( 3d) 0.00000 1.98969 25 N 1 dx2y2 Ryd( 4d) 0.00000 3.75000 26 N 1 dz2 Ryd( 3d) 0.00068 3.40107 27 N 1 dz2 Ryd( 4d) 0.00021 4.86907 28 C 2 S Cor( 1S) 1.99964 -10.05367 29 C 2 S Val( 2S) 1.58106 -0.35966 30 C 2 S Ryd( 3S) 0.02375 0.63630 31 C 2 S Ryd( 4S) 0.00016 0.78048 32 C 2 S Ryd( 5S) 0.00000 22.60824 33 C 2 px Val( 2p) 0.52936 -0.06332 34 C 2 px Ryd( 4p) 0.00013 0.70013 35 C 2 px Ryd( 5p) 0.00004 2.32017 36 C 2 px Ryd( 3p) 0.00000 0.35670 37 C 2 py Val( 2p) 0.52936 -0.06332 38 C 2 py Ryd( 4p) 0.00013 0.70013 39 C 2 py Ryd( 5p) 0.00004 2.32017 40 C 2 py Ryd( 3p) 0.00000 0.35670 41 C 2 pz Val( 2p) 1.04898 0.06946 42 C 2 pz Ryd( 4p) 0.00615 0.76656 43 C 2 pz Ryd( 5p) 0.00029 2.22388 44 C 2 pz Ryd( 3p) 0.00001 0.49318 45 C 2 dxy Ryd( 4d) 0.00000 2.13761 46 C 2 dxy Ryd( 3d) 0.00000 1.84097 47 C 2 dxz Ryd( 4d) 0.00240 2.26208 48 C 2 dxz Ryd( 3d) 0.00002 2.16864 49 C 2 dyz Ryd( 4d) 0.00240 2.26208 50 C 2 dyz Ryd( 3d) 0.00002 2.16864 51 C 2 dx2y2 Ryd( 4d) 0.00000 2.13761 52 C 2 dx2y2 Ryd( 3d) 0.00000 1.84097 53 C 2 dz2 Ryd( 4d) 0.00148 3.05903 54 C 2 dz2 Ryd( 3d) 0.00015 2.77955 55 H 3 S Val( 1S) 0.56169 0.07072 56 H 3 S Ryd( 3S) 0.00123 1.96781 57 H 3 S Ryd( 2S) 0.00034 0.68028 58 H 3 px Ryd( 2p) 0.00036 1.65180 59 H 3 py Ryd( 2p) 0.00036 1.65180 60 H 3 pz Ryd( 2p) 0.00062 2.76057 WARNING: Population inversion found on atom N 1 Population inversion found on atom C 2 Population inversion found on atom H 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.70984 1.99932 5.70115 0.00937 7.70984 C 2 0.27444 1.99964 3.68875 0.03718 5.72556 H 3 0.43540 0.00000 0.56169 0.00291 0.56460 ======================================================================= * Total * 0.00000 3.99896 9.95159 0.04945 14.00000 Natural Population -------------------------------------------------------- Core 3.99896 ( 99.9739% of 4) Valence 9.95159 ( 99.5159% of 10) Natural Minimal Basis 13.95055 ( 99.6468% of 14) Natural Rydberg Basis 0.04945 ( 0.3532% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.32)2p( 4.38) C 2 [core]2S( 1.58)2p( 2.11)3S( 0.02)4p( 0.01)4d( 0.01) H 3 1S( 0.56) 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 13.96974 0.03026 2 4 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99896 ( 99.974% of 4) Valence Lewis 9.97078 ( 99.708% of 10) ================== ============================ Total Lewis 13.96974 ( 99.784% of 14) ----------------------------------------------------- Valence non-Lewis 0.01884 ( 0.135% of 14) Rydberg non-Lewis 0.01142 ( 0.082% of 14) ================== ============================ Total non-Lewis 0.03026 ( 0.216% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99964) BD ( 1) N 1 - C 2 ( 73.40%) 0.8567* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0010 -0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 26.60%) 0.5158* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0156 0.0088 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0671 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99964) BD ( 2) N 1 - C 2 ( 73.40%) 0.8567* N 1 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 0.9997 0.0010 -0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 0.0047 0.0000 0.0000 0.0000 0.0000 ( 26.60%) 0.5158* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0156 0.0088 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0671 -0.0055 0.0000 0.0000 0.0000 0.0000 3. (1.99734) BD ( 3) N 1 - C 2 ( 66.27%) 0.8141* N 1 s( 55.89%)p 0.79( 44.07%)d 0.00( 0.05%) -0.0001 0.7470 -0.0295 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6636 0.0156 -0.0053 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.0121 ( 33.73%) 0.5808* C 2 s( 32.32%)p 2.09( 67.50%)d 0.01( 0.18%) 0.0000 0.5429 -0.1686 -0.0040 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8199 -0.0517 -0.0064 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0404 0.0141 4. (1.99281) BD ( 1) N 1 - H 3 ( 72.40%) 0.8509* N 1 s( 44.21%)p 1.26( 55.77%)d 0.00( 0.02%) -0.0003 0.6641 0.0325 -0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7467 0.0084 0.0001 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0035 ( 27.60%) 0.5254* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0063 -0.0020 0.0000 0.0000 -0.0286 5. (1.99932) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99963) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -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. (1.98134) LP ( 1) C 2 s( 69.86%)p 0.43( 30.12%)d 0.00( 0.02%) -0.0006 0.8351 0.0357 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5474 -0.0393 0.0063 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0015 8. (0.00332) RY*( 1) N 1 s( 47.77%)p 1.09( 51.89%)d 0.01( 0.35%) -0.0000 0.0140 0.6879 0.0653 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0330 -0.7180 -0.0466 -0.0096 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0555 -0.0203 9. (0.00000) RY*( 2) N 1 s(100.00%)p 0.00( 0.00%) 10. (0.00000) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 51.80%)p 0.93( 48.20%)d 0.00( 0.00%) 18. (0.00000) RY*(11) N 1 s( 0.11%)p99.99( 99.89%)d 0.00( 0.00%) 19. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 25. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00001) RY*(21) N 1 s( 0.20%)p 0.83( 0.16%)d99.99( 99.64%) 29. (0.00000) RY*(22) N 1 s( 0.03%)p 0.74( 0.02%)d99.99( 99.94%) 30. (0.00544) RY*( 1) C 2 s( 66.89%)p 0.49( 32.54%)d 0.01( 0.57%) 0.0000 0.0828 0.8005 -0.1460 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1422 0.5202 0.1853 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 -0.0626 31. (0.00019) RY*( 2) C 2 s( 24.36%)p 2.57( 62.60%)d 0.54( 13.04%) -0.0000 0.0287 -0.3107 0.3800 -0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0212 0.7085 -0.2761 -0.2175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3611 0.0042 32. (0.00000) RY*( 3) C 2 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.02%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(10) C 2 s( 57.72%)p 0.00( 0.05%)d 0.73( 42.23%) 40. (0.00000) RY*(11) C 2 s( 10.48%)p 8.54( 89.52%)d 0.00( 0.00%) 41. (0.00000) RY*(12) C 2 s( 1.01%)p98.50( 98.99%)d 0.00( 0.00%) 42. (0.00000) RY*(13) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 45. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 47. (0.00000) RY*(18) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) C 2 s( 37.20%)p 0.50( 18.45%)d 1.19( 44.34%) 51. (0.00000) RY*(22) C 2 s( 0.30%)p 0.36( 0.11%)d99.99( 99.59%) 52. (0.00131) RY*( 1) H 3 s( 95.03%)p 0.05( 4.97%) 0.0003 0.9745 0.0231 0.0000 0.0000 0.2230 53. (0.00040) RY*( 2) H 3 s( 87.27%)p 0.15( 12.73%) 0.0127 -0.1036 0.9284 0.0000 0.0000 0.3567 54. (0.00036) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00036) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 56. (0.00002) RY*( 5) H 3 s( 17.78%)p 4.62( 82.22%) 57. (0.00000) BD*( 1) N 1 - C 2 ( 26.60%) 0.5158* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 73.40%) -0.8567* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 58. (0.00000) BD*( 2) N 1 - C 2 ( 26.60%) 0.5158* N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 73.40%) -0.8567* C 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 59. (0.00207) BD*( 3) N 1 - C 2 ( 33.73%) 0.5808* N 1 s( 55.89%)p 0.79( 44.07%)d 0.00( 0.05%) 0.0001 -0.7470 0.0295 -0.0017 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6636 -0.0156 0.0053 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.0121 ( 66.27%) -0.8141* C 2 s( 32.32%)p 2.09( 67.50%)d 0.01( 0.18%) -0.0000 -0.5429 0.1686 0.0040 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8199 0.0517 0.0064 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0404 -0.0141 60. (0.01677) BD*( 1) N 1 - H 3 ( 27.60%) 0.5254* N 1 s( 44.21%)p 1.26( 55.77%)d 0.00( 0.02%) 0.0003 -0.6641 -0.0325 0.0016 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7467 -0.0084 -0.0001 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0133 -0.0035 ( 72.40%) -0.8509* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0063 0.0020 -0.0000 -0.0000 0.0286 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) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) C 2 -- -- 180.0 0.0 -- -- -- -- 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 3. BD ( 3) N 1 - C 2 / 52. RY*( 1) H 3 1.99 3.11 0.070 3. BD ( 3) N 1 - C 2 / 60. BD*( 1) N 1 - H 3 2.16 1.46 0.050 4. BD ( 1) N 1 - H 3 / 30. RY*( 1) C 2 6.04 1.80 0.093 4. BD ( 1) N 1 - H 3 / 40. RY*( 11) C 2 0.87 2.88 0.045 4. BD ( 1) N 1 - H 3 / 41. RY*( 12) C 2 0.60 1.25 0.024 4. BD ( 1) N 1 - H 3 / 59. BD*( 3) N 1 - C 2 1.43 1.70 0.044 5. CR ( 1) N 1 / 30. RY*( 1) C 2 3.88 15.20 0.217 5. CR ( 1) N 1 / 31. RY*( 2) C 2 1.53 15.03 0.135 5. CR ( 1) N 1 / 52. RY*( 1) H 3 1.01 16.25 0.115 5. CR ( 1) N 1 / 59. BD*( 3) N 1 - C 2 0.88 15.10 0.103 6. CR ( 1) C 2 / 8. RY*( 1) N 1 1.93 11.28 0.132 6. CR ( 1) C 2 / 60. BD*( 1) N 1 - H 3 5.00 10.46 0.205 7. LP ( 1) C 2 / 8. RY*( 1) N 1 5.63 1.66 0.087 7. LP ( 1) C 2 / 60. BD*( 1) N 1 - H 3 11.02 0.84 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) N 1 - C 2 1.99964 -0.39087 2. BD ( 2) N 1 - C 2 1.99964 -0.39087 3. BD ( 3) N 1 - C 2 1.99734 -1.05781 60(g),52(v) 4. BD ( 1) N 1 - H 3 1.99281 -0.79428 30(v),59(g),40(v),41(v) 5. CR ( 1) N 1 1.99932 -14.19390 30(v),31(v),52(v),59(g) 6. CR ( 1) C 2 1.99963 -10.05471 60(v),8(v) 7. LP ( 1) C 2 1.98134 -0.43700 60(v),8(v) 8. RY*( 1) N 1 0.00332 1.22672 9. RY*( 2) N 1 0.00000 3.80568 10. RY*( 3) N 1 0.00000 32.32758 11. RY*( 4) N 1 0.00000 0.74551 12. RY*( 5) N 1 0.00000 0.83126 13. RY*( 6) N 1 0.00000 3.13558 14. RY*( 7) N 1 0.00000 0.74551 15. RY*( 8) N 1 0.00000 0.83126 16. RY*( 9) N 1 0.00000 3.13558 17. RY*( 10) N 1 0.00000 0.63236 18. RY*( 11) N 1 0.00000 0.62910 19. RY*( 12) N 1 0.00000 4.20446 20. RY*( 13) N 1 0.00000 1.98969 21. RY*( 14) N 1 0.00000 3.75000 22. RY*( 15) N 1 0.00000 2.09285 23. RY*( 16) N 1 0.00000 4.43951 24. RY*( 17) N 1 0.00000 2.09285 25. RY*( 18) N 1 0.00000 4.43951 26. RY*( 19) N 1 0.00000 1.98969 27. RY*( 20) N 1 0.00000 3.75000 28. RY*( 21) N 1 0.00001 3.41520 29. RY*( 22) N 1 0.00000 4.86758 30. RY*( 1) C 2 0.00544 1.00198 31. RY*( 2) C 2 0.00019 0.83580 32. RY*( 3) C 2 0.00000 22.71337 33. RY*( 4) C 2 0.00000 0.69652 34. RY*( 5) C 2 0.00000 2.32027 35. RY*( 6) C 2 0.00000 0.35669 36. RY*( 7) C 2 0.00000 0.69652 37. RY*( 8) C 2 0.00000 2.32027 38. RY*( 9) C 2 0.00000 0.35669 39. RY*( 10) C 2 0.00000 1.51411 40. RY*( 11) C 2 0.00000 2.08359 41. RY*( 12) C 2 0.00000 0.45978 42. RY*( 13) C 2 0.00000 2.13761 43. RY*( 14) C 2 0.00000 1.84097 44. RY*( 15) C 2 0.00000 2.25637 45. RY*( 16) C 2 0.00000 2.16854 46. RY*( 17) C 2 0.00000 2.25637 47. RY*( 18) C 2 0.00000 2.16854 48. RY*( 19) C 2 0.00000 2.13761 49. RY*( 20) C 2 0.00000 1.84097 50. RY*( 21) C 2 0.00000 1.90710 51. RY*( 22) C 2 0.00000 2.74640 52. RY*( 1) H 3 0.00131 2.05120 53. RY*( 2) H 3 0.00040 0.95090 54. RY*( 3) H 3 0.00036 1.65180 55. RY*( 4) H 3 0.00036 1.65180 56. RY*( 5) H 3 0.00002 2.39625 57. BD*( 1) N 1 - C 2 0.00000 0.06859 58. BD*( 2) N 1 - C 2 0.00000 0.06859 59. BD*( 3) N 1 - C 2 0.00207 0.90255 60. BD*( 1) N 1 - H 3 0.01677 0.40344 ------------------------------- Total Lewis 13.96974 ( 99.7838%) Valence non-Lewis 0.01884 ( 0.1346%) Rydberg non-Lewis 0.01142 ( 0.0816%) ------------------------------- Total unit 1 14.00000 (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)\C1H1N1\ESSELMAN\07-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHN hydrog en isocyanide\\0,1\N\C,1,1.164519\H,1,0.998977,2,180.\\Version=ES64L-G 16RevC.01\State=1-SG\HF=-93.433289\RMSD=1.595e-09\Dipole=0.,0.,-1.2168 259\Quadrupole=-0.4290157,-0.4290157,0.8580313,0.,0.,0.\PG=C*V [C*(C1N 1H1)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 1 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 08:34:47 2026.