Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395482/Gau-242293.inp" -scrdir="/scratch/webmo-1704971/395482/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 242294. 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 4-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; ---------------------- CH4N(+1) methaniminium ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.27236 B2 1.01973 B3 1.01973 B4 1.08536 B5 1.08536 A1 121.7797 A2 121.7797 A3 119.70351 A4 119.70351 D1 180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.272358 3 1 0 0.866849 0.000000 1.809402 4 1 0 -0.866849 0.000000 1.809402 5 1 0 0.942747 0.000000 -0.537810 6 1 0 -0.942747 0.000000 -0.537810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272358 0.000000 3 H 2.006331 1.019727 0.000000 4 H 2.006331 1.019727 1.733698 0.000000 5 H 1.085362 2.040951 2.348439 2.963788 0.000000 6 H 1.085362 2.040951 2.963788 2.348439 1.885494 6 6 H 0.000000 Stoichiometry CH4N(1+) Framework group C2V[C2(CN),SGV(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.673511 2 7 0 0.000000 0.000000 0.598847 3 1 0 -0.000000 0.866849 1.135891 4 1 0 -0.000000 -0.866849 1.135891 5 1 0 -0.000000 0.942747 -1.211321 6 1 0 -0.000000 -0.942747 -1.211321 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8640963 31.5415556 26.1465489 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 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 **** 5 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 **** 6 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 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.7723801886 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 1.47D-03 NBF= 36 6 14 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 36 6 14 22 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 (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=19251875. 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) = -95.0071760806 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.66343 -10.52747 -1.25131 -0.95400 -0.85097 Alpha occ. eigenvalues -- -0.79247 -0.68245 -0.65839 Alpha virt. eigenvalues -- -0.32537 -0.20088 -0.16311 -0.14861 -0.10746 Alpha virt. eigenvalues -- -0.09106 -0.07661 -0.07423 -0.04226 -0.02628 Alpha virt. eigenvalues -- -0.02448 0.02983 0.06808 0.07469 0.22212 Alpha virt. eigenvalues -- 0.23981 0.28844 0.29025 0.29622 0.30465 Alpha virt. eigenvalues -- 0.32826 0.42448 0.46730 0.48072 0.50546 Alpha virt. eigenvalues -- 0.54582 0.64071 0.65443 0.66138 0.78345 Alpha virt. eigenvalues -- 0.78533 0.99748 1.08249 1.15574 1.17128 Alpha virt. eigenvalues -- 1.39743 1.42473 1.43383 1.43905 1.51535 Alpha virt. eigenvalues -- 1.71298 1.79547 1.85542 1.86091 2.02495 Alpha virt. eigenvalues -- 2.04046 2.25835 2.34070 2.40553 2.45397 Alpha virt. eigenvalues -- 2.47024 2.58892 2.75322 2.91452 2.94685 Alpha virt. eigenvalues -- 3.02461 3.10435 3.17401 3.54611 3.54991 Alpha virt. eigenvalues -- 3.78645 4.50325 4.51806 4.59813 4.61627 Alpha virt. eigenvalues -- 4.79631 5.04996 5.30072 23.67423 35.27028 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.66343 -10.52747 -1.25131 -0.95400 -0.85097 1 1 C 1S 0.00000 0.56292 -0.06187 -0.09046 0.00000 2 2S 0.00010 0.46320 -0.09482 -0.14165 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.11556 5 2PZ 0.00053 0.00057 0.07505 -0.00197 0.00000 6 3S 0.00044 0.02061 0.24816 0.39582 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15523 9 3PZ -0.00206 0.00235 0.09822 0.00234 0.00000 10 4S 0.00184 0.00274 0.08458 0.22772 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.06657 13 4PZ 0.00030 0.00223 0.01826 -0.00793 0.00000 14 5S -0.00340 -0.00509 0.02929 0.01610 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.00120 17 5PZ -0.00133 -0.00083 0.01008 -0.00081 0.00000 18 6D 0 -0.00047 0.00091 0.01467 0.00511 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 0.00531 21 6D+2 -0.00002 -0.00075 -0.00178 -0.00578 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00143 0.00061 0.01278 0.00242 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 0.02688 26 7D+2 -0.00082 -0.00217 0.00004 -0.00184 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.55733 -0.00011 -0.10887 0.04261 0.00000 29 2S 0.46569 -0.00007 -0.17146 0.06785 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.21062 32 2PZ -0.00009 -0.00074 -0.04056 -0.15247 0.00000 33 3S 0.01599 0.00157 0.47664 -0.19535 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.29950 36 3PZ -0.00014 0.00213 -0.05904 -0.21444 0.00000 37 4S -0.00452 -0.01183 0.26929 -0.17363 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.15737 40 4PZ 0.00215 0.00632 -0.02191 -0.10117 0.00000 41 5S 0.00407 0.00819 -0.03572 -0.04715 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.03456 44 5PZ -0.00138 -0.00138 0.01621 -0.00360 0.00000 45 6D 0 0.00034 0.00012 0.00809 0.00684 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 0.00410 48 6D+2 -0.00034 -0.00005 -0.00396 0.00520 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00001 -0.00349 0.00671 0.00135 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 -0.01293 53 7D+2 -0.00080 0.00053 -0.00061 0.00102 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00010 -0.00015 0.06557 -0.08933 0.12446 56 2S -0.00278 0.00084 0.06634 -0.10463 0.16810 57 3S 0.00124 -0.00198 -0.01184 0.01407 -0.01694 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00152 -0.00024 -0.01587 0.01921 -0.01727 60 4PZ 0.00084 0.00006 -0.01161 0.00472 -0.01828 61 4 H 1S 0.00010 -0.00015 0.06557 -0.08933 -0.12446 62 2S -0.00278 0.00084 0.06634 -0.10463 -0.16810 63 3S 0.00124 -0.00198 -0.01184 0.01407 0.01694 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY -0.00152 0.00024 0.01587 -0.01921 -0.01727 66 4PZ 0.00084 0.00006 -0.01161 0.00472 0.01828 67 5 H 1S -0.00009 0.00028 0.02109 0.07545 0.05802 68 2S -0.00142 -0.00498 0.02290 0.09246 0.08666 69 3S 0.00004 0.00240 -0.00066 -0.00772 -0.00537 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00023 0.00178 -0.00365 -0.01389 -0.00876 72 4PZ -0.00047 -0.00130 0.00403 0.00746 0.00660 73 6 H 1S -0.00009 0.00028 0.02109 0.07545 -0.05802 74 2S -0.00142 -0.00498 0.02290 0.09246 -0.08666 75 3S 0.00004 0.00240 -0.00066 -0.00772 0.00537 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00023 -0.00178 0.00365 0.01389 -0.00876 78 4PZ -0.00047 -0.00130 0.00403 0.00746 -0.00660 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (B1)--V (A1)--V Eigenvalues -- -0.79247 -0.68245 -0.65839 -0.32537 -0.20088 1 1 C 1S 0.02986 0.00000 0.00000 0.00000 -0.01405 2 2S 0.04695 0.00000 0.00000 0.00000 -0.02383 3 2PX 0.00000 0.00000 0.15155 0.24157 0.00000 4 2PY 0.00000 0.19808 0.00000 0.00000 0.00000 5 2PZ 0.20254 0.00000 0.00000 0.00000 -0.05898 6 3S -0.12184 0.00000 0.00000 0.00000 0.10730 7 3PX 0.00000 0.00000 0.23249 0.37300 0.00000 8 3PY 0.00000 0.26630 0.00000 0.00000 0.00000 9 3PZ 0.27327 0.00000 0.00000 0.00000 -0.08219 10 4S -0.17397 0.00000 0.00000 0.00000 0.01096 11 4PX 0.00000 0.00000 0.13828 0.51892 0.00000 12 4PY 0.00000 0.17538 0.00000 0.00000 0.00000 13 4PZ 0.09860 0.00000 0.00000 0.00000 -0.38245 14 5S -0.01366 0.00000 0.00000 0.00000 -1.62646 15 5PX 0.00000 0.00000 0.00459 0.13919 0.00000 16 5PY 0.00000 0.01691 0.00000 0.00000 0.00000 17 5PZ -0.00090 0.00000 0.00000 0.00000 -0.69664 18 6D 0 0.01759 0.00000 0.00000 0.00000 0.00825 19 6D+1 0.00000 0.00000 0.01706 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4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 5 H 1S -0.00007 -0.00029 0.00000 0.00000 -0.00000 68 2S -0.00084 -0.00136 0.00000 0.00000 -0.00004 69 3S -0.00120 -0.00056 0.00000 0.00000 -0.00006 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 72 4PZ -0.00005 -0.00007 0.00000 0.00000 -0.00000 73 6 H 1S 0.00000 0.00030 0.00000 0.00000 -0.00000 74 2S 0.00017 0.00154 0.00000 0.00000 -0.00000 75 3S 0.00090 0.00038 0.00000 0.00003 0.00002 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00005 0.00000 -0.00000 -0.00000 78 4PZ 0.00000 0.00004 0.00000 -0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.07875 62 2S 0.07143 0.13133 63 3S -0.00026 0.00017 0.00374 64 4PX 0.00000 0.00000 0.00000 0.00080 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00220 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00000 0.00000 0.00030 0.00000 0.00000 68 2S 0.00000 0.00017 0.00154 0.00000 0.00000 69 3S 0.00018 0.00090 0.00038 0.00000 0.00003 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00005 0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00004 0.00000 -0.00000 73 6 H 1S -0.00000 -0.00007 -0.00029 0.00000 0.00000 74 2S -0.00006 -0.00084 -0.00136 0.00000 0.00000 75 3S -0.00026 -0.00120 -0.00056 0.00000 0.00000 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 78 4PZ -0.00000 -0.00005 -0.00007 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00116 67 5 H 1S -0.00000 0.08039 68 2S -0.00000 0.07952 0.15834 69 3S 0.00002 0.00354 0.01093 0.00247 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00021 71 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S -0.00000 -0.00001 -0.00069 -0.00085 0.00000 74 2S -0.00004 -0.00069 -0.00560 -0.00320 0.00000 75 3S -0.00006 -0.00085 -0.00320 -0.00092 0.00000 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 0.00001 -0.00000 -0.00009 0.00000 78 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4PY 0.00168 72 4PZ 0.00000 0.00076 73 6 H 1S 0.00001 0.00000 0.08039 74 2S -0.00000 0.00000 0.07952 0.15834 75 3S -0.00009 0.00000 0.00354 0.01093 0.00247 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00021 77 4PY 0.00000 0.00168 78 4PZ 0.00000 0.00000 0.00076 Gross orbital populations: 1 1 1 C 1S 1.10358 2 2S 0.88496 3 2PX 0.11749 4 2PY 0.26628 5 2PZ 0.24639 6 3S 0.81205 7 3PX 0.28989 8 3PY 0.55460 9 3PZ 0.50212 10 4S 0.47910 11 4PX 0.17632 12 4PY 0.27704 13 4PZ 0.11033 14 5S 0.04466 15 5PX 0.00323 16 5PY 0.00671 17 5PZ 0.00639 18 6D 0 0.00817 19 6D+1 0.00409 20 6D-1 0.00531 21 6D+2 0.00166 22 6D-2 0.00000 23 7D 0 0.00822 24 7D+1 0.01806 25 7D-1 0.02725 26 7D+2 0.00080 27 7D-2 0.00000 28 2 N 1S 1.09447 29 2S 0.89655 30 2PX 0.26477 31 2PY 0.27461 32 2PZ 0.27719 33 3S 0.87615 34 3PX 0.59509 35 3PY 0.60235 36 3PZ 0.60697 37 4S 0.54760 38 4PX 0.48168 39 4PY 0.29885 40 4PZ 0.23463 41 5S -0.04886 42 5PX 0.01398 43 5PY 0.03276 44 5PZ -0.00104 45 6D 0 0.00246 46 6D+1 0.00067 47 6D-1 0.00254 48 6D+2 0.00076 49 6D-2 0.00000 50 7D 0 0.00109 51 7D+1 0.00904 52 7D-1 0.01753 53 7D+2 0.00117 54 7D-2 0.00000 55 3 H 1S 0.26288 56 2S 0.39969 57 3S -0.01616 58 4PX 0.00993 59 4PY 0.02212 60 4PZ 0.01262 61 4 H 1S 0.26288 62 2S 0.39969 63 3S -0.01616 64 4PX 0.00993 65 4PY 0.02212 66 4PZ 0.01262 67 5 H 1S 0.27061 68 2S 0.47689 69 3S 0.01580 70 4PX 0.00292 71 4PY 0.01645 72 4PZ 0.00740 73 6 H 1S 0.27061 74 2S 0.47689 75 3S 0.01580 76 4PX 0.00292 77 4PY 0.01645 78 4PZ 0.00740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678326 0.506655 -0.018655 -0.018655 0.403518 0.403518 2 N 0.506655 5.901074 0.365529 0.365529 -0.027891 -0.027891 3 H -0.018655 0.365529 0.360664 -0.015205 -0.004874 0.003628 4 H -0.018655 0.365529 -0.015205 0.360664 0.003628 -0.004874 5 H 0.403518 -0.027891 -0.004874 0.003628 0.431825 -0.016151 6 H 0.403518 -0.027891 0.003628 -0.004874 -0.016151 0.431825 Mulliken charges: 1 1 C 0.045294 2 N -0.083007 3 H 0.308912 4 H 0.308912 5 H 0.209944 6 H 0.209944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465182 2 N 0.534818 Electronic spatial extent (au): = 67.9993 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.4141 Tot= 0.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1689 YY= -7.2039 ZZ= -4.7116 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1407 YY= 0.8242 ZZ= 3.3165 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1476 XYY= -0.0000 XXY= 0.0000 XXZ= 0.1869 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7407 YYYY= -14.3765 ZZZZ= -39.6439 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.2240 XXZZ= -10.1678 YYZZ= -4.1150 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.877238018864D+01 E-N=-2.935305194751D+02 KE= 9.460858200618D+01 Symmetry A1 KE= 8.645439697218D+01 Symmetry A2 KE= 5.636763723074D-34 Symmetry B1 KE= 3.016131072139D+00 Symmetry B2 KE= 5.138053961866D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.663435 22.049131 2 (A1)--O -10.527474 15.955255 3 (A1)--O -1.251305 2.057272 4 (A1)--O -0.954004 1.666311 5 (B2)--O -0.850968 1.327566 6 (A1)--O -0.792473 1.499229 7 (B2)--O -0.682448 1.241461 8 (B1)--O -0.658391 1.508066 9 (B1)--V -0.325372 1.546071 10 (A1)--V -0.200881 0.701585 11 (B2)--V -0.163112 0.687622 12 (A1)--V -0.148606 0.622340 13 (B1)--V -0.107462 0.313080 14 (A1)--V -0.091058 0.328433 15 (A1)--V -0.076608 0.513866 16 (B2)--V -0.074227 0.583017 17 (B2)--V -0.042255 0.626940 18 (B1)--V -0.026277 0.480387 19 (A1)--V -0.024483 0.726676 20 (A1)--V 0.029827 0.512882 21 (A1)--V 0.068076 1.475779 22 (B2)--V 0.074690 0.748629 23 (A1)--V 0.222117 1.110455 24 (B2)--V 0.239811 1.024716 25 (A1)--V 0.288444 1.067867 26 (B1)--V 0.290247 1.364603 27 (A2)--V 0.296220 1.107912 28 (A1)--V 0.304646 1.632785 29 (B2)--V 0.328260 1.515517 30 (A1)--V 0.424479 2.035184 31 (B2)--V 0.467297 1.823261 32 (B1)--V 0.480725 1.372058 33 (A1)--V 0.505461 2.297030 34 (B1)--V 0.545823 2.079133 35 (A1)--V 0.640710 1.432558 36 (A2)--V 0.654426 1.640168 37 (B2)--V 0.661383 1.510664 38 (B2)--V 0.783453 1.705668 39 (A1)--V 0.785326 2.542486 40 (A1)--V 0.997478 2.815810 41 (B2)--V 1.082492 2.074759 42 (B1)--V 1.155737 2.173737 43 (A1)--V 1.171277 2.182106 44 (B2)--V 1.397432 2.451206 45 (B1)--V 1.424727 2.345405 46 (A2)--V 1.433830 2.330558 47 (A1)--V 1.439046 3.102217 48 (B1)--V 1.515347 2.476590 49 (B2)--V 1.712978 3.298840 50 (A1)--V 1.795471 3.116136 51 (A2)--V 1.855416 2.772992 52 (A1)--V 1.860912 3.369537 53 (A1)--V 2.024951 3.573717 54 (B2)--V 2.040460 3.880639 55 (B2)--V 2.258354 3.720812 56 (B2)--V 2.340702 4.381505 57 (A1)--V 2.405527 4.275458 58 (A1)--V 2.453973 4.202131 59 (B1)--V 2.470242 6.281225 60 (A1)--V 2.588921 4.367866 61 (B2)--V 2.753219 4.946978 62 (A2)--V 2.914517 4.908111 63 (B1)--V 2.946847 5.180018 64 (A1)--V 3.024607 6.017756 65 (A1)--V 3.104352 5.775819 66 (B2)--V 3.174011 6.078433 67 (A1)--V 3.546110 6.543735 68 (B1)--V 3.549913 8.743995 69 (B2)--V 3.786450 6.076692 70 (A2)--V 4.503246 7.251248 71 (B2)--V 4.518062 9.366789 72 (A1)--V 4.598134 8.303661 73 (B1)--V 4.616273 7.399556 74 (A1)--V 4.796311 7.740064 75 (B2)--V 5.049961 7.780258 76 (A1)--V 5.300717 9.160515 77 (A1)--V 23.674233 60.396061 78 (A1)--V 35.270278 89.012337 Total kinetic energy from orbitals= 9.460858200618D+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: CH4N(+1) methaniminium Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 1290 too small for GESVD, short by 7875 words or 7875 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.39703 2 C 1 S Val( 2S) 1.07420 -0.54516 3 C 1 S Ryd( 3S) 0.00668 0.32883 4 C 1 S Ryd( 4S) 0.00014 1.18144 5 C 1 S Ryd( 5S) 0.00000 21.69432 6 C 1 px Val( 2p) 0.58710 -0.40152 7 C 1 px Ryd( 3p) 0.00015 0.36719 8 C 1 px Ryd( 4p) 0.00001 0.96416 9 C 1 px Ryd( 5p) 0.00004 1.32658 10 C 1 py Val( 2p) 1.20491 -0.35933 11 C 1 py Ryd( 3p) 0.00488 0.76273 12 C 1 py Ryd( 4p) 0.00013 0.83589 13 C 1 py Ryd( 5p) 0.00000 1.77188 14 C 1 pz Val( 2p) 0.92066 -0.31652 15 C 1 pz Ryd( 3p) 0.00539 0.41980 16 C 1 pz Ryd( 4p) 0.00020 0.95902 17 C 1 pz Ryd( 5p) 0.00003 1.53727 18 C 1 dxy Ryd( 4d) 0.00000 2.44153 19 C 1 dxy Ryd( 3d) 0.00000 1.16966 20 C 1 dxz Ryd( 4d) 0.00092 2.51677 21 C 1 dxz Ryd( 3d) 0.00005 1.50107 22 C 1 dyz Ryd( 4d) 0.00084 3.09811 23 C 1 dyz Ryd( 3d) 0.00005 2.06865 24 C 1 dx2y2 Ryd( 4d) 0.00055 2.72780 25 C 1 dx2y2 Ryd( 3d) 0.00003 1.81138 26 C 1 dz2 Ryd( 4d) 0.00095 3.07050 27 C 1 dz2 Ryd( 3d) 0.00004 2.01966 28 N 2 S Cor( 1S) 1.99942 -14.48510 29 N 2 S Val( 2S) 1.32787 -0.88502 30 N 2 S Ryd( 3S) 0.00177 0.49404 31 N 2 S Ryd( 4S) 0.00004 1.76658 32 N 2 S Ryd( 5S) 0.00000 33.93275 33 N 2 px Val( 2p) 1.40892 -0.54914 34 N 2 px Ryd( 3p) 0.00023 0.30263 35 N 2 px Ryd( 4p) 0.00000 0.38353 36 N 2 px Ryd( 5p) 0.00000 3.28658 37 N 2 py Val( 2p) 1.44066 -0.53554 38 N 2 py Ryd( 4p) 0.00179 0.61339 39 N 2 py Ryd( 3p) 0.00002 0.24392 40 N 2 py Ryd( 5p) 0.00001 4.08617 41 N 2 pz Val( 2p) 1.36055 -0.55659 42 N 2 pz Ryd( 4p) 0.00149 0.38957 43 N 2 pz Ryd( 3p) 0.00006 0.30495 44 N 2 pz Ryd( 5p) 0.00005 4.27519 45 N 2 dxy Ryd( 3d) 0.00000 0.82037 46 N 2 dxy Ryd( 4d) 0.00000 4.20711 47 N 2 dxz Ryd( 3d) 0.00157 0.93704 48 N 2 dxz Ryd( 4d) 0.00000 4.32418 49 N 2 dyz Ryd( 3d) 0.00136 1.35046 50 N 2 dyz Ryd( 4d) 0.00030 4.63325 51 N 2 dx2y2 Ryd( 3d) 0.00246 1.13479 52 N 2 dx2y2 Ryd( 4d) 0.00001 4.43961 53 N 2 dz2 Ryd( 3d) 0.00415 1.58469 54 N 2 dz2 Ryd( 4d) 0.00001 4.61604 55 H 3 S Val( 1S) 0.55272 -0.17485 56 H 3 S Ryd( 2S) 0.00058 0.80124 57 H 3 S Ryd( 3S) 0.00016 1.53868 58 H 3 px Ryd( 2p) 0.00044 1.55928 59 H 3 py Ryd( 2p) 0.00031 2.35012 60 H 3 pz Ryd( 2p) 0.00020 2.05744 61 H 4 S Val( 1S) 0.55272 -0.17485 62 H 4 S Ryd( 2S) 0.00058 0.80124 63 H 4 S Ryd( 3S) 0.00016 1.53868 64 H 4 px Ryd( 2p) 0.00044 1.55928 65 H 4 py Ryd( 2p) 0.00031 2.35012 66 H 4 pz Ryd( 2p) 0.00020 2.05744 67 H 5 S Val( 1S) 0.76424 -0.24084 68 H 5 S Ryd( 2S) 0.00036 0.52044 69 H 5 S Ryd( 3S) 0.00007 1.67130 70 H 5 px Ryd( 2p) 0.00007 1.40986 71 H 5 py Ryd( 2p) 0.00051 2.20674 72 H 5 pz Ryd( 2p) 0.00022 1.95705 73 H 6 S Val( 1S) 0.76424 -0.24084 74 H 6 S Ryd( 2S) 0.00036 0.52044 75 H 6 S Ryd( 3S) 0.00007 1.67130 76 H 6 px Ryd( 2p) 0.00007 1.40986 77 H 6 py Ryd( 2p) 0.00051 2.20674 78 H 6 pz Ryd( 2p) 0.00022 1.95705 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.19255 1.99950 3.78688 0.02107 5.80745 N 2 -0.55278 1.99942 5.53800 0.01536 7.55278 H 3 0.44558 0.00000 0.55272 0.00170 0.55442 H 4 0.44558 0.00000 0.55272 0.00170 0.55442 H 5 0.23453 0.00000 0.76424 0.00122 0.76547 H 6 0.23453 0.00000 0.76424 0.00122 0.76547 ======================================================================= * Total * 1.00000 3.99892 11.95881 0.04227 16.00000 Natural Population -------------------------------------------------------- Core 3.99892 ( 99.9730% of 4) Valence 11.95881 ( 99.6568% of 12) Natural Minimal Basis 15.95773 ( 99.7358% of 16) Natural Rydberg Basis 0.04227 ( 0.2642% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 2.71)3S( 0.01)3p( 0.01) N 2 [core]2S( 1.33)2p( 4.21)3d( 0.01) H 3 1S( 0.55) H 4 1S( 0.55) H 5 1S( 0.76) H 6 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.94585 0.05415 2 6 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99892 ( 99.973% of 4) Valence Lewis 11.94693 ( 99.558% of 12) ================== ============================ Total Lewis 15.94585 ( 99.662% of 16) ----------------------------------------------------- Valence non-Lewis 0.04028 ( 0.252% of 16) Rydberg non-Lewis 0.01387 ( 0.087% of 16) ================== ============================ Total non-Lewis 0.05415 ( 0.338% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99888) BD ( 1) C 1 - N 2 ( 37.81%) 0.6149* C 1 s( 33.84%)p 1.95( 66.05%)d 0.00( 0.11%) 0.0000 0.5765 -0.0776 -0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8095 -0.0714 -0.0051 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0027 0.0318 -0.0069 ( 62.19%) 0.7886* N 2 s( 41.31%)p 1.41( 58.37%)d 0.01( 0.31%) -0.0000 0.6421 -0.0276 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7637 0.0216 -0.0060 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0052 0.0022 0.0558 0.0006 2. (1.99899) BD ( 2) C 1 - N 2 ( 29.43%) 0.5425* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0157 0.0039 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.57%) 0.8401* N 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0128 0.0006 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0333 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.98583) BD ( 1) C 1 - H 5 ( 61.71%) 0.7855* C 1 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.05%) -0.0001 0.5770 0.0227 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.0272 -0.0009 -0.0010 -0.4077 0.0086 -0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0043 -0.0147 -0.0005 -0.0081 0.0006 ( 38.29%) 0.6188* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0007 -0.0003 0.0000 -0.0232 0.0163 4. (1.98583) BD ( 1) C 1 - H 6 ( 61.71%) 0.7855* C 1 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.05%) -0.0001 0.5770 0.0227 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0272 0.0009 0.0010 -0.4077 0.0086 -0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 0.0129 -0.0043 -0.0147 -0.0005 -0.0081 0.0006 ( 38.29%) 0.6188* H 6 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0007 -0.0003 0.0000 0.0232 0.0163 5. (1.98869) BD ( 1) N 2 - H 3 ( 72.65%) 0.8523* N 2 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0002 0.5411 0.0139 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.7067 0.0111 -0.0021 -0.0006 0.4538 -0.0126 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0218 0.0033 -0.0288 0.0014 -0.0078 -0.0004 ( 27.35%) 0.5230* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0027 -0.0002 0.0000 -0.0204 -0.0100 6. (1.98869) BD ( 1) N 2 - H 4 ( 72.65%) 0.8523* N 2 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) 0.0002 -0.5411 -0.0139 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7067 0.0111 -0.0021 -0.0006 -0.4538 0.0126 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 0.0218 0.0033 0.0288 -0.0014 0.0078 0.0004 ( 27.35%) 0.5230* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0027 0.0002 0.0000 -0.0204 0.0100 7. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 8. (1.99942) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 9. (0.00407) RY*( 1) C 1 s( 0.00%)p 1.00( 87.60%)d 0.14( 12.40%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0418 0.9179 -0.1780 -0.0060 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3508 -0.0311 -0.0000 -0.0000 -0.0000 -0.0000 10. (0.00293) RY*( 2) C 1 s( 38.61%)p 1.56( 60.26%)d 0.03( 1.13%) -0.0000 0.0361 0.5973 -0.1671 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0973 0.7348 0.2224 -0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 0.0919 0.0075 0.0375 11. (0.00012) RY*( 3) C 1 s( 37.52%)p 1.30( 48.68%)d 0.37( 13.79%) -0.0000 0.0094 -0.0982 0.6019 -0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0277 0.3927 -0.5385 -0.2046 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0921 -0.2030 -0.2946 -0.0387 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 70.29%)p 0.23( 15.97%)d 0.20( 13.74%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*(10) C 1 s( 99.81%)p 0.00( 0.11%)d 0.00( 0.07%) 19. (0.00000) RY*(11) C 1 s( 34.86%)p 1.52( 53.01%)d 0.35( 12.13%) 20. (0.00000) RY*(12) C 1 s( 1.37%)p71.36( 98.10%)d 0.38( 0.53%) 21. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 24. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 25. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 12.35%)d 7.10( 87.65%) 26. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 27. (0.00000) RY*(19) C 1 s( 0.53%)p 0.76( 0.40%)d99.99( 99.07%) 28. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 12.36%)d 7.09( 87.64%) 29. (0.00000) RY*(21) C 1 s( 16.31%)p 0.72( 11.69%)d 4.42( 72.00%) 30. (0.00000) RY*(22) C 1 s( 0.16%)p 0.66( 0.11%)d99.99( 99.73%) 31. (0.00184) RY*( 1) N 2 s( 0.00%)p 1.00( 84.40%)d 0.18( 15.60%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9139 0.0619 0.0676 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.3948 -0.0000 0.0000 -0.0000 -0.0000 32. (0.00078) RY*( 2) N 2 s( 32.58%)p 1.93( 63.01%)d 0.14( 4.41%) -0.0000 -0.0024 0.5528 0.1418 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0474 -0.7526 -0.0788 0.2351 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1769 0.0501 -0.0825 -0.0591 33. (0.00010) RY*( 3) N 2 s( 22.70%)p 0.54( 12.25%)d 2.87( 65.05%) -0.0000 -0.0320 0.1505 0.4502 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0291 0.2868 0.0191 0.1976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3907 0.1054 0.6858 -0.1284 34. (0.00002) RY*( 4) N 2 s( 32.52%)p 0.67( 21.68%)d 1.41( 45.80%) 35. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 7) N 2 s( 32.85%)p 0.97( 31.93%)d 1.07( 35.23%) 38. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*(10) N 2 s( 65.71%)p 0.06( 3.75%)d 0.46( 30.54%) 41. (0.00000) RY*(11) N 2 s( 2.24%)p41.03( 91.92%)d 2.61( 5.84%) 42. (0.00000) RY*(12) N 2 s( 10.47%)p 7.21( 75.43%)d 1.35( 14.10%) 43. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 46. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 48. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 15.59%)d 5.41( 84.41%) 49. (0.00000) RY*(19) N 2 s( 99.86%)p 0.00( 0.03%)d 0.00( 0.11%) 50. (0.00000) RY*(20) N 2 s( 0.32%)p 0.05( 0.02%)d99.99( 99.66%) 51. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 52. (0.00000) RY*(22) N 2 s( 0.85%)p 0.47( 0.39%)d99.99( 98.76%) 53. (0.00069) RY*( 1) H 3 s( 84.09%)p 0.19( 15.91%) -0.0027 0.9165 -0.0312 0.0000 0.1657 -0.3628 54. (0.00044) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (0.00019) RY*( 3) H 3 s( 79.37%)p 0.26( 20.63%) 0.0085 0.1395 0.8799 0.0000 0.2393 0.3861 56. (0.00005) RY*( 4) H 3 s( 16.86%)p 4.93( 83.14%) 57. (0.00003) RY*( 5) H 3 s( 19.73%)p 4.07( 80.27%) 58. (0.00069) RY*( 1) H 4 s( 84.09%)p 0.19( 15.91%) -0.0027 0.9165 -0.0312 0.0000 -0.1657 -0.3628 59. (0.00044) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 60. (0.00019) RY*( 3) H 4 s( 79.37%)p 0.26( 20.63%) 0.0085 0.1395 0.8799 0.0000 -0.2393 0.3861 61. (0.00005) RY*( 4) H 4 s( 16.86%)p 4.93( 83.14%) 62. (0.00003) RY*( 5) H 4 s( 19.73%)p 4.07( 80.27%) 63. (0.00038) RY*( 1) H 5 s( 94.38%)p 0.06( 5.62%) -0.0030 0.9715 -0.0034 0.0000 0.0610 0.2290 64. (0.00009) RY*( 2) H 5 s( 19.28%)p 4.19( 80.72%) 65. (0.00007) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 66. (0.00006) RY*( 4) H 5 s( 80.28%)p 0.25( 19.72%) 67. (0.00000) RY*( 5) H 5 s( 6.13%)p15.30( 93.87%) 68. (0.00038) RY*( 1) H 6 s( 94.38%)p 0.06( 5.62%) -0.0030 0.9715 -0.0034 0.0000 -0.0610 0.2290 69. (0.00009) RY*( 2) H 6 s( 19.28%)p 4.19( 80.72%) 70. (0.00007) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 71. (0.00006) RY*( 4) H 6 s( 80.28%)p 0.25( 19.72%) 72. (0.00000) RY*( 5) H 6 s( 6.13%)p15.30( 93.87%) 73. (0.00097) BD*( 1) C 1 - N 2 ( 62.19%) 0.7886* C 1 s( 33.84%)p 1.95( 66.05%)d 0.00( 0.11%) 0.0000 0.5765 -0.0776 -0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8095 -0.0714 -0.0051 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0027 0.0318 -0.0069 ( 37.81%) -0.6149* N 2 s( 41.31%)p 1.41( 58.37%)d 0.01( 0.31%) -0.0000 0.6421 -0.0276 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7637 0.0216 -0.0060 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0052 0.0022 0.0558 0.0006 74. (0.00000) BD*( 2) C 1 - N 2 ( 70.57%) 0.8401* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) ( 29.43%) -0.5425* N 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 75. (0.00713) BD*( 1) C 1 - H 5 ( 38.29%) 0.6188* C 1 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.05%) 0.0001 -0.5770 -0.0227 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7065 -0.0272 0.0009 0.0010 0.4077 -0.0086 0.0009 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0129 -0.0043 0.0147 0.0005 0.0081 -0.0006 ( 61.71%) -0.7855* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0007 0.0003 -0.0000 0.0232 -0.0163 76. (0.00713) BD*( 1) C 1 - H 6 ( 38.29%) 0.6188* C 1 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.05%) 0.0001 -0.5770 -0.0227 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7065 0.0272 -0.0009 -0.0010 0.4077 -0.0086 0.0009 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0129 0.0043 0.0147 0.0005 0.0081 -0.0006 ( 61.71%) -0.7855* H 6 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0007 0.0003 -0.0000 -0.0232 -0.0163 77. (0.01252) BD*( 1) N 2 - H 3 ( 27.35%) 0.5230* N 2 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) 0.0002 -0.5411 -0.0139 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7067 -0.0111 0.0021 0.0006 -0.4538 0.0126 0.0017 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 -0.0033 0.0288 -0.0014 0.0078 0.0004 ( 72.65%) -0.8523* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0027 0.0002 -0.0000 0.0204 0.0100 78. (0.01252) BD*( 1) N 2 - H 4 ( 27.35%) 0.5230* N 2 s( 29.30%)p 2.41( 70.56%)d 0.00( 0.14%) -0.0002 0.5411 0.0139 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7067 -0.0111 0.0021 0.0006 0.4538 -0.0126 -0.0017 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 -0.0033 -0.0288 0.0014 -0.0078 -0.0004 ( 72.65%) -0.8523* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0027 -0.0002 -0.0000 0.0204 -0.0100 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 5 119.7 90.0 118.6 90.0 1.1 -- -- -- 4. BD ( 1) C 1 - H 6 119.7 270.0 118.6 270.0 1.1 -- -- -- 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 2. BD ( 2) C 1 - N 2 / 54. RY*( 2) H 3 0.58 2.22 0.032 2. BD ( 2) C 1 - N 2 / 59. RY*( 2) H 4 0.58 2.22 0.032 3. BD ( 1) C 1 - H 5 / 31. RY*( 1) N 2 1.14 2.11 0.044 3. BD ( 1) C 1 - H 5 / 32. RY*( 2) N 2 0.58 1.78 0.029 3. BD ( 1) C 1 - H 5 / 77. BD*( 1) N 2 - H 3 0.98 0.96 0.027 3. BD ( 1) C 1 - H 5 / 78. BD*( 1) N 2 - H 4 5.06 0.96 0.062 4. BD ( 1) C 1 - H 6 / 31. RY*( 1) N 2 1.14 2.11 0.044 4. BD ( 1) C 1 - H 6 / 32. RY*( 2) N 2 0.58 1.78 0.029 4. BD ( 1) C 1 - H 6 / 77. BD*( 1) N 2 - H 3 5.06 0.96 0.062 4. BD ( 1) C 1 - H 6 / 78. BD*( 1) N 2 - H 4 0.98 0.96 0.027 5. BD ( 1) N 2 - H 3 / 9. RY*( 1) C 1 1.99 1.83 0.054 5. BD ( 1) N 2 - H 3 / 10. RY*( 2) C 1 2.11 1.69 0.053 5. BD ( 1) N 2 - H 3 / 75. BD*( 1) C 1 - H 5 1.12 1.09 0.031 5. BD ( 1) N 2 - H 3 / 76. BD*( 1) C 1 - H 6 2.60 1.09 0.048 6. BD ( 1) N 2 - H 4 / 9. RY*( 1) C 1 1.99 1.83 0.054 6. BD ( 1) N 2 - H 4 / 10. RY*( 2) C 1 2.11 1.69 0.053 6. BD ( 1) N 2 - H 4 / 75. BD*( 1) C 1 - H 5 2.60 1.09 0.048 6. BD ( 1) N 2 - H 4 / 76. BD*( 1) C 1 - H 6 1.12 1.09 0.031 7. CR ( 1) C 1 / 32. RY*( 2) N 2 1.11 11.35 0.100 7. CR ( 1) C 1 / 63. RY*( 1) H 5 0.53 10.97 0.068 7. CR ( 1) C 1 / 68. RY*( 1) H 6 0.53 10.97 0.068 8. CR ( 1) N 2 / 10. RY*( 2) C 1 3.39 15.22 0.203 8. CR ( 1) N 2 / 11. RY*( 3) C 1 0.94 15.20 0.107 8. CR ( 1) N 2 / 53. RY*( 1) H 3 0.54 15.38 0.081 8. CR ( 1) N 2 / 58. RY*( 1) H 4 0.54 15.38 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4N) 1. BD ( 1) C 1 - N 2 1.99888 -1.22628 2. BD ( 2) C 1 - N 2 1.99899 -0.65730 54(v),59(v) 3. BD ( 1) C 1 - H 5 1.98583 -0.82658 78(v),31(v),77(v),32(v) 4. BD ( 1) C 1 - H 6 1.98583 -0.82658 77(v),31(v),78(v),32(v) 5. BD ( 1) N 2 - H 3 1.98869 -0.96133 76(v),10(v),9(v),75(v) 6. BD ( 1) N 2 - H 4 1.98869 -0.96133 75(v),10(v),9(v),76(v) 7. CR ( 1) C 1 1.99950 -10.39720 32(v),63(v),68(v) 8. CR ( 1) N 2 1.99942 -14.48564 10(v),11(v),53(v),58(v) 9. RY*( 1) C 1 0.00407 0.87112 10. RY*( 2) C 1 0.00293 0.73208 11. RY*( 3) C 1 0.00012 0.71633 12. RY*( 4) C 1 0.00000 0.36987 13. RY*( 5) C 1 0.00000 0.96408 14. RY*( 6) C 1 0.00000 1.32652 15. RY*( 7) C 1 0.00000 0.89656 16. RY*( 8) C 1 0.00000 1.00117 17. RY*( 9) C 1 0.00000 1.76636 18. RY*( 10) C 1 0.00000 22.20710 19. RY*( 11) C 1 0.00000 0.84541 20. RY*( 12) C 1 0.00000 1.70397 21. RY*( 13) C 1 0.00000 2.44153 22. RY*( 14) C 1 0.00000 1.16966 23. RY*( 15) C 1 0.00000 2.51306 24. RY*( 16) C 1 0.00000 1.50066 25. RY*( 17) C 1 0.00000 2.81845 26. RY*( 18) C 1 0.00000 2.08327 27. RY*( 19) C 1 0.00000 2.72540 28. RY*( 20) C 1 0.00000 1.65853 29. RY*( 21) C 1 0.00000 2.24620 30. RY*( 22) C 1 0.00000 1.98059 31. RY*( 1) N 2 0.00184 1.28046 32. RY*( 2) N 2 0.00078 0.95599 33. RY*( 3) N 2 0.00010 1.19817 34. RY*( 4) N 2 0.00002 1.28103 35. RY*( 5) N 2 0.00000 0.38355 36. RY*( 6) N 2 0.00000 3.28660 37. RY*( 7) N 2 0.00000 0.89667 38. RY*( 8) N 2 0.00000 0.21971 39. RY*( 9) N 2 0.00000 4.10132 40. RY*( 10) N 2 0.00000 1.93122 41. RY*( 11) N 2 0.00000 0.32223 42. RY*( 12) N 2 0.00000 3.10516 43. RY*( 13) N 2 0.00000 0.82037 44. RY*( 14) N 2 0.00000 4.20711 45. RY*( 15) N 2 0.00000 0.93653 46. RY*( 16) N 2 0.00000 4.32419 47. RY*( 17) N 2 0.00000 1.34053 48. RY*( 18) N 2 0.00000 3.98374 49. RY*( 19) N 2 0.00000 34.06350 50. RY*( 20) N 2 0.00000 4.54262 51. RY*( 21) N 2 0.00000 0.30357 52. RY*( 22) N 2 0.00000 4.62762 53. RY*( 1) H 3 0.00069 0.89245 54. RY*( 2) H 3 0.00044 1.55928 55. RY*( 3) H 3 0.00019 1.95871 56. RY*( 4) H 3 0.00005 1.72415 57. RY*( 5) H 3 0.00003 2.16737 58. RY*( 1) H 4 0.00069 0.89245 59. RY*( 2) H 4 0.00044 1.55928 60. RY*( 3) H 4 0.00019 1.95871 61. RY*( 4) H 4 0.00005 1.72415 62. RY*( 5) H 4 0.00003 2.16737 63. RY*( 1) H 5 0.00038 0.57297 64. RY*( 2) H 5 0.00009 2.26244 65. RY*( 3) H 5 0.00007 1.40986 66. RY*( 4) H 5 0.00006 1.68669 67. RY*( 5) H 5 0.00000 1.83118 68. RY*( 1) H 6 0.00038 0.57297 69. RY*( 2) H 6 0.00009 2.26244 70. RY*( 3) H 6 0.00007 1.40986 71. RY*( 4) H 6 0.00006 1.68669 72. RY*( 5) H 6 0.00000 1.83118 73. BD*( 1) C 1 - N 2 0.00097 0.31829 74. BD*( 2) C 1 - N 2 0.00000 -0.29225 75. BD*( 1) C 1 - H 5 0.00713 0.13037 76. BD*( 1) C 1 - H 6 0.00713 0.13037 77. BD*( 1) N 2 - H 3 0.01252 0.12927 78. BD*( 1) N 2 - H 4 0.01252 0.12927 ------------------------------- Total Lewis 15.94585 ( 99.6615%) Valence non-Lewis 0.04028 ( 0.2518%) Rydberg non-Lewis 0.01387 ( 0.0867%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H4N1(1+)\ESSELMAN\04-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH4N(+ 1) methaniminium\\1,1\C\N,1,1.272358\H,2,1.019727143,1,121.7796977\H,2 ,1.019727143,1,121.7796977,3,180.,0\H,1,1.085362383,2,119.7035127,3,0. ,0\H,1,1.085362383,2,119.7035127,3,180.,0\\Version=ES64L-G16RevC.01\St ate=1-A1\HF=-95.0071761\RMSD=3.194e-09\Dipole=0.,0.,0.1629385\Quadrupo le=0.6128011,-3.0785425,2.4657413,0.,0.,0.\PG=C02V [C2(C1N1),SGV(H4)]\ \@ The archive entry for this job was punched. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 1 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:46 2026.