Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417775/Gau-29045.inp" -scrdir="/scratch/webmo-13362/417775/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29046. 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 30-Sep-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C3H9N (R)-ethylmethylamine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 4 B8 2 A7 1 D6 0 H 4 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.45925 B2 1.01749 B3 1.46483 B4 1.52984 B5 1.09568 B6 1.09499 B7 1.0961 B8 1.09691 B9 1.10867 B10 1.10743 B11 1.09505 B12 1.09528 A1 108.51513 A2 114.05813 A3 112.32882 A4 111.86205 A5 110.28908 A6 110.42849 A7 107.25893 A8 112.30698 A9 114.15489 A10 109.28647 A11 110.13672 D1 121.07371 D2 75.43906 D3 -64.37871 D4 55.88219 D5 176.03631 D6 -164.98894 D7 -48.03903 D8 -69.12443 D9 52.22375 D10 169.83881 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 1.459246 3 1 0 0.964825 0.000000 1.782355 4 6 0 -0.690383 1.145650 2.056406 5 6 0 -2.212309 1.017501 1.968476 6 1 0 -2.563115 1.025256 0.930505 7 1 0 -2.541838 0.081121 2.430657 8 1 0 -2.697148 1.853886 2.485024 9 1 0 -0.398495 1.186938 3.112965 10 1 0 -0.379753 2.107894 1.601725 11 1 0 0.360070 0.944138 -0.453167 12 1 0 0.633158 -0.816962 -0.361685 13 1 0 -1.012200 -0.181416 -0.377063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459246 0.000000 3 H 2.026741 1.017490 0.000000 4 C 2.453150 1.464835 2.031583 0.000000 5 C 3.131217 2.487757 3.341276 1.529841 0.000000 6 H 2.913168 2.810743 3.771361 2.188441 1.095677 7 H 3.517899 2.722345 3.567010 2.168218 1.094992 8 H 4.109361 3.429828 4.164214 2.170810 1.096098 9 H 3.355319 2.074224 2.244545 1.096914 2.151392 10 H 2.674501 2.146563 2.506738 1.108666 2.163730 11 H 1.107433 2.162954 2.500937 2.728005 3.533677 12 H 1.095049 2.093827 2.318263 3.383899 4.109938 13 H 1.095279 2.104636 2.933364 2.790419 2.894687 6 7 8 9 10 6 H 0.000000 7 H 1.772654 0.000000 8 H 1.766670 1.780386 0.000000 9 H 3.078125 2.506451 2.474456 0.000000 10 H 2.527788 3.077263 2.493001 1.769846 0.000000 11 H 3.235142 4.181185 4.336726 3.653993 2.474722 12 H 3.908925 4.322538 5.131094 4.141632 3.665482 13 H 2.360324 3.208116 3.895259 3.798594 3.091364 11 12 13 11 H 0.000000 12 H 1.784495 0.000000 13 H 1.776454 1.763905 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542769 -0.510232 0.112600 2 7 0 -0.657952 0.529097 -0.403437 3 1 0 -1.128922 1.426832 -0.316575 4 6 0 0.631759 0.611934 0.286146 5 6 0 1.580016 -0.518907 -0.116868 6 1 0 1.196167 -1.500011 0.184136 7 1 0 1.719880 -0.528264 -1.202851 8 1 0 2.557184 -0.387762 0.362063 9 1 0 1.086885 1.571298 0.011008 10 1 0 0.519675 0.616609 1.389122 11 1 0 -1.695227 -0.472406 1.208836 12 1 0 -2.520918 -0.426156 -0.372466 13 1 0 -1.143094 -1.500589 -0.130484 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9107037 4.9261453 4.2538276 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184561786 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Keep R1 ints in memory in canonical form, NReq=5651140. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.477860500 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11685 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26929 Alpha virt. eigenvalues -- 1.38789 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77532 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30219 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 1 1 C 1S 0.00000 -0.00090 0.99292 0.00005 -0.08295 2 2S 0.00014 -0.00050 0.04954 0.00001 0.15696 3 2PX 0.00018 -0.00011 0.00024 -0.00007 0.05428 4 2PY 0.00019 0.00003 0.00017 0.00000 0.06327 5 2PZ -0.00012 -0.00010 -0.00008 0.00004 -0.02486 6 3S -0.00014 0.00198 -0.01547 -0.00014 0.08734 7 3PX -0.00019 0.00117 -0.00049 -0.00011 0.00013 8 3PY 0.00004 0.00017 0.00004 -0.00013 0.00145 9 3PZ 0.00030 0.00045 0.00003 -0.00014 0.00090 10 4XX 0.00001 -0.00002 -0.00908 -0.00007 0.00252 11 4YY 0.00004 -0.00009 -0.00909 0.00002 0.00525 12 4ZZ 0.00000 -0.00010 -0.00912 -0.00004 -0.00382 13 4XY 0.00007 0.00009 0.00001 -0.00002 0.00940 14 4XZ -0.00003 -0.00000 0.00001 -0.00001 -0.00357 15 4YZ -0.00004 -0.00002 -0.00001 -0.00002 -0.00512 16 2 N 1S 0.99272 -0.00012 -0.00011 -0.00004 -0.17371 17 2S 0.03469 -0.00012 -0.00004 -0.00018 0.35912 18 2PX -0.00026 -0.00014 0.00011 -0.00009 -0.00763 19 2PY 0.00024 -0.00005 0.00014 0.00009 0.00486 20 2PZ 0.00111 -0.00005 -0.00004 -0.00004 0.08468 21 3S 0.00344 0.00287 0.00194 0.00044 0.36083 22 3PX 0.00010 0.00153 -0.00101 0.00027 -0.00419 23 3PY -0.00018 0.00051 -0.00068 -0.00040 0.00492 24 3PZ -0.00061 0.00024 -0.00003 0.00024 0.04305 25 4XX -0.00823 -0.00040 -0.00027 -0.00005 0.00235 26 4YY -0.00817 -0.00012 -0.00027 -0.00009 0.00377 27 4ZZ -0.00822 -0.00021 -0.00013 -0.00012 -0.00980 28 4XY -0.00004 -0.00009 -0.00022 -0.00003 -0.00139 29 4XZ -0.00002 -0.00023 0.00006 0.00003 0.00219 30 4YZ 0.00003 0.00002 0.00018 0.00002 -0.00186 31 3 H 1S 0.00032 -0.00009 -0.00006 0.00004 0.10849 32 2S -0.00034 0.00001 0.00024 0.00037 0.00163 33 4 C 1S -0.00001 0.99307 0.00073 -0.00323 -0.08901 34 2S 0.00007 0.04977 -0.00039 -0.00038 0.16995 35 2PX -0.00023 -0.00026 0.00005 -0.00003 -0.07563 36 2PY -0.00002 -0.00013 0.00014 0.00015 -0.00827 37 2PZ -0.00016 -0.00015 -0.00007 0.00007 -0.03634 38 3S 0.00017 -0.01897 0.00182 0.00409 0.08976 39 3PX -0.00008 -0.00018 -0.00079 0.00146 -0.00114 40 3PY -0.00002 0.00144 -0.00100 -0.00160 0.00270 41 3PZ 0.00024 0.00076 0.00021 -0.00050 0.00199 42 4XX 0.00008 -0.00883 -0.00000 -0.00026 0.00964 43 4YY -0.00003 -0.00885 -0.00013 -0.00026 -0.00476 44 4ZZ 0.00001 -0.00882 -0.00010 -0.00012 -0.00243 45 4XY 0.00000 0.00009 0.00005 0.00014 0.00155 46 4XZ 0.00007 -0.00001 0.00004 0.00004 0.00829 47 4YZ 0.00001 -0.00007 0.00001 -0.00009 -0.00017 48 5 C 1S 0.00001 0.00297 -0.00006 0.99291 -0.02918 49 2S 0.00008 -0.00025 0.00001 0.04999 0.05402 50 2PX -0.00002 0.00002 0.00009 -0.00001 -0.02354 51 2PY -0.00001 -0.00007 -0.00002 -0.00002 0.01825 52 2PZ -0.00000 -0.00003 -0.00001 0.00004 0.00380 53 3S -0.00007 0.00564 -0.00039 -0.01703 0.03898 54 3PX 0.00026 -0.00175 0.00017 0.00064 -0.00471 55 3PY 0.00004 0.00183 -0.00010 -0.00061 0.00312 56 3PZ 0.00001 0.00062 -0.00020 -0.00023 0.00156 57 4XX -0.00005 -0.00024 -0.00008 -0.00916 0.00217 58 4YY 0.00000 -0.00033 0.00002 -0.00918 0.00173 59 4ZZ -0.00000 -0.00018 -0.00005 -0.00913 -0.00084 60 4XY 0.00003 0.00012 0.00001 0.00007 -0.00321 61 4XZ 0.00000 0.00004 0.00002 0.00003 -0.00097 62 4YZ 0.00001 -0.00009 -0.00000 -0.00003 0.00074 63 6 H 1S 0.00003 -0.00020 0.00003 -0.00006 0.01368 64 2S 0.00007 -0.00008 -0.00012 0.00284 0.00365 65 7 H 1S 0.00005 -0.00024 0.00002 -0.00003 0.01357 66 2S -0.00010 0.00005 -0.00012 0.00274 0.00259 67 8 H 1S -0.00001 -0.00017 0.00001 -0.00006 0.01067 68 2S -0.00012 -0.00008 0.00010 0.00266 -0.00083 69 9 H 1S -0.00002 0.00002 0.00004 -0.00014 0.03780 70 2S -0.00003 0.00267 0.00042 0.00006 0.00535 71 10 H 1S -0.00007 0.00010 -0.00016 -0.00016 0.03782 72 2S -0.00015 0.00278 -0.00038 0.00008 0.00259 73 11 H 1S -0.00005 -0.00016 -0.00004 0.00005 0.03436 74 2S -0.00017 -0.00048 0.00270 0.00004 0.00289 75 12 H 1S -0.00001 0.00000 -0.00011 0.00001 0.03386 76 2S -0.00007 0.00046 0.00250 -0.00006 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0.20972 -0.08498 -0.05781 -0.13825 0.05791 65 7 H 1S -0.07501 0.13230 -0.03298 0.35809 -0.07286 66 2S -0.08502 0.12132 -0.05245 0.05431 -0.01698 67 8 H 1S -0.07521 0.12056 0.07458 -0.19913 0.41016 68 2S -0.11276 -0.06606 0.06082 0.00114 -0.01383 69 9 H 1S 0.36976 -0.26534 0.07976 0.12742 0.30943 70 2S 0.35408 -0.11701 0.01882 -0.06514 -0.08297 71 10 H 1S -0.14342 -0.04235 -0.29029 -0.04124 0.10368 72 2S -0.03146 0.10776 -0.05455 0.02456 -0.12080 73 11 H 1S 0.30960 0.29448 0.04796 -0.30395 0.19223 74 2S 0.09343 0.01524 0.06521 -0.03789 -0.01812 75 12 H 1S 0.13926 0.02306 0.07913 0.48574 0.09849 76 2S 0.06584 -0.03916 -0.00582 0.00143 -0.02300 77 13 H 1S 0.04502 -0.06708 -0.51024 0.06150 -0.15382 78 2S -0.02403 -0.08417 -0.13203 0.06338 -0.04944 66 67 68 69 70 V V V V V Eigenvalues -- 2.24839 2.30219 2.30969 2.37472 2.40329 1 1 C 1S 0.00819 0.01871 0.01102 0.01888 0.01119 2 2S 0.09246 0.14791 0.02681 -0.04659 0.06584 3 2PX 0.01277 -0.04830 -0.05805 -0.11601 0.00590 4 2PY -0.07067 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2S 0.00000 -0.00002 -0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00076 62 4YZ -0.00000 0.00039 63 6 H 1S 0.00012 0.00103 0.21235 64 2S 0.00003 0.00021 0.10836 0.14289 65 7 H 1S 0.00030 0.00000 -0.00043 -0.00656 0.21037 66 2S 0.00007 0.00000 -0.00633 -0.01852 0.10449 67 8 H 1S 0.00251 0.00003 -0.00042 -0.00640 -0.00041 68 2S 0.00054 0.00001 -0.00643 -0.01787 -0.00640 69 9 H 1S -0.00000 -0.00000 0.00000 0.00042 -0.00001 70 2S -0.00000 -0.00002 0.00037 0.00429 -0.00061 71 10 H 1S 0.00003 0.00004 -0.00001 -0.00070 0.00000 72 2S 0.00011 0.00013 -0.00064 -0.00400 0.00036 73 11 H 1S -0.00000 -0.00000 0.00000 0.00002 -0.00000 74 2S -0.00000 0.00000 0.00000 0.00002 0.00000 75 12 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 76 2S -0.00000 0.00000 0.00000 -0.00010 -0.00000 77 13 H 1S -0.00000 0.00000 -0.00001 0.00017 0.00000 78 2S -0.00000 0.00000 0.00016 0.00164 0.00003 66 67 68 69 70 66 2S 0.14104 67 8 H 1S -0.00565 0.21187 68 2S -0.01404 0.11055 0.14969 69 9 H 1S -0.00076 -0.00001 -0.00053 0.21785 70 2S -0.00378 -0.00051 -0.00201 0.11534 0.15756 71 10 H 1S 0.00046 -0.00001 -0.00003 -0.00053 -0.00815 72 2S 0.00548 -0.00019 0.00205 -0.00897 -0.02634 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S 0.00018 0.00000 0.00006 -0.00001 -0.00009 75 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00001 76 2S -0.00003 0.00000 -0.00000 -0.00000 -0.00024 77 13 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 78 2S -0.00021 -0.00001 -0.00020 -0.00000 -0.00003 71 72 73 74 75 71 10 H 1S 0.21677 72 2S 0.12665 0.21128 73 11 H 1S 0.00000 0.00126 0.21455 74 2S 0.00124 0.01355 0.12261 0.20113 75 12 H 1S 0.00000 -0.00001 -0.00049 -0.00809 0.21421 76 2S 0.00001 -0.00012 -0.00706 -0.02213 0.10832 77 13 H 1S -0.00000 -0.00011 -0.00054 -0.00930 -0.00039 78 2S -0.00006 -0.00161 -0.00835 -0.03063 -0.00543 76 77 78 76 2S 0.13945 77 13 H 1S -0.00595 0.21473 78 2S -0.01531 0.10768 0.14285 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68253 3 2PX 0.69842 4 2PY 0.68963 5 2PZ 0.71076 6 3S 0.58868 7 3PX 0.29667 8 3PY 0.28380 9 3PZ 0.32229 10 4XX 0.00405 11 4YY 0.00640 12 4ZZ 0.00707 13 4XY 0.00950 14 4XZ 0.00873 15 4YZ 0.00568 16 2 N 1S 1.99180 17 2S 0.78072 18 2PX 0.74821 19 2PY 0.76071 20 2PZ 0.98402 21 3S 0.88010 22 3PX 0.33337 23 3PY 0.35812 24 3PZ 0.67590 25 4XX 0.00258 26 4YY 0.01171 27 4ZZ -0.02243 28 4XY 0.01119 29 4XZ 0.00884 30 4YZ 0.00459 31 3 H 1S 0.51797 32 2S 0.18814 33 4 C 1S 1.99207 34 2S 0.68674 35 2PX 0.65335 36 2PY 0.71915 37 2PZ 0.70000 38 3S 0.54592 39 3PX 0.19811 40 3PY 0.30141 41 3PZ 0.28454 42 4XX 0.00112 43 4YY 0.00342 44 4ZZ 0.00889 45 4XY 0.01165 46 4XZ 0.01097 47 4YZ 0.00334 48 5 C 1S 1.99186 49 2S 0.67840 50 2PX 0.70425 51 2PY 0.70349 52 2PZ 0.71741 53 3S 0.62951 54 3PX 0.31540 55 3PY 0.31357 56 3PZ 0.35453 57 4XX 0.00227 58 4YY 0.00295 59 4ZZ 0.00701 60 4XY 0.00615 61 4XZ 0.00558 62 4YZ 0.00310 63 6 H 1S 0.52783 64 2S 0.32773 65 7 H 1S 0.52462 66 2S 0.31991 67 8 H 1S 0.52664 68 2S 0.33497 69 9 H 1S 0.53530 70 2S 0.33170 71 10 H 1S 0.53287 72 2S 0.35899 73 11 H 1S 0.52951 74 2S 0.35359 75 12 H 1S 0.53003 76 2S 0.32341 77 13 H 1S 0.53071 78 2S 0.31444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957370 0.328812 -0.043029 -0.053961 -0.003699 0.002593 2 N 0.328812 6.834673 0.310533 0.330618 -0.064890 -0.003451 3 H -0.043029 0.310533 0.480145 -0.037625 0.006652 -0.000045 4 C -0.053961 0.330618 -0.037625 4.865313 0.376089 -0.033946 5 C -0.003699 -0.064890 0.006652 0.376089 5.101672 0.379767 6 H 0.002593 -0.003451 -0.000045 -0.033946 0.379767 0.571972 7 H -0.000219 0.004563 -0.000061 -0.032564 0.369635 -0.031841 8 H -0.000037 0.003976 -0.000227 -0.027472 0.361709 -0.031122 9 H 0.006197 -0.036799 -0.006174 0.380022 -0.034855 0.005068 10 H -0.008460 -0.052746 -0.001900 0.359981 -0.059296 -0.005350 11 H 0.356154 -0.050059 -0.003828 -0.008379 -0.001352 0.000044 12 H 0.379783 -0.032192 -0.004719 0.005565 0.000040 -0.000098 13 H 0.384507 -0.043608 0.006388 -0.002951 0.004020 0.001968 7 8 9 10 11 12 1 C -0.000219 -0.000037 0.006197 -0.008460 0.356154 0.379783 2 N 0.004563 0.003976 -0.036799 -0.052746 -0.050059 -0.032192 3 H -0.000061 -0.000227 -0.006174 -0.001900 -0.003828 -0.004719 4 C -0.032564 -0.027472 0.380022 0.359981 -0.008379 0.005565 5 C 0.369635 0.361709 -0.034855 -0.059296 -0.001352 0.000040 6 H -0.031841 -0.031122 0.005068 -0.005350 0.000044 -0.000098 7 H 0.560395 -0.026498 -0.005151 0.006304 0.000182 -0.000028 8 H -0.026498 0.582649 -0.003049 0.001821 0.000063 -0.000000 9 H -0.005151 -0.003049 0.606098 -0.043982 -0.000088 -0.000253 10 H 0.006304 0.001821 -0.043982 0.681350 0.016045 -0.000120 11 H 0.000182 0.000063 -0.000088 0.016045 0.660896 -0.037759 12 H -0.000028 -0.000000 -0.000253 -0.000120 -0.037759 0.570294 13 H -0.000187 -0.000204 -0.000029 -0.001791 -0.048821 -0.027067 13 1 C 0.384507 2 N -0.043608 3 H 0.006388 4 C -0.002951 5 C 0.004020 6 H 0.001968 7 H -0.000187 8 H -0.000204 9 H -0.000029 10 H -0.001791 11 H -0.048821 12 H -0.027067 13 H 0.572929 Mulliken charges: 1 1 C -0.306012 2 N -0.529431 3 H 0.293890 4 C -0.120691 5 C -0.435492 6 H 0.144439 7 H 0.155469 8 H 0.138388 9 H 0.132994 10 H 0.108144 11 H 0.116901 12 H 0.146555 13 H 0.154846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112290 2 N -0.235541 4 C 0.120447 5 C 0.002804 Electronic spatial extent (au): = 358.1654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= -0.4195 XZ= -0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= -2.5503 XXY= 2.5262 XXZ= -1.0488 XZZ= 0.6979 YZZ= -0.2342 YYZ= -0.8994 XYZ= -0.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8769 YYYY= -101.3404 ZZZZ= -63.4644 XXXY= -1.6419 XXXZ= 5.8358 YYYX= -3.5144 YYYZ= -1.9489 ZZZX= -1.9402 ZZZY= 0.7317 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= 0.8249 ZZXY= -0.3440 N-N= 1.342184561786D+02 E-N=-6.723713686603D+02 KE= 1.727337731126D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.311498 21.960113 2 O -10.202240 15.886665 3 O -10.196268 15.883396 4 O -10.168014 15.882074 5 O -0.891990 1.729967 6 O -0.736103 1.411002 7 O -0.663379 1.400243 8 O -0.582465 1.399591 9 O -0.489223 1.124038 10 O -0.452213 0.995551 11 O -0.427066 1.208339 12 O -0.396637 1.078111 13 O -0.384945 1.067401 14 O -0.357425 1.171931 15 O -0.346480 1.340132 16 O -0.331048 1.174916 17 O -0.215051 1.653417 18 V 0.084567 0.952113 19 V 0.116855 0.988792 20 V 0.138848 0.965520 21 V 0.154830 1.048016 22 V 0.163188 1.150387 23 V 0.176216 1.063297 24 V 0.183039 0.982084 25 V 0.194421 1.049297 26 V 0.215107 1.130388 27 V 0.216696 1.527165 28 V 0.245851 1.398485 29 V 0.281096 1.644657 30 V 0.511076 1.792040 31 V 0.536694 1.873315 32 V 0.539765 1.792518 33 V 0.570044 1.754303 34 V 0.585783 2.047749 35 V 0.625385 2.277201 36 V 0.658689 2.044766 37 V 0.678529 2.552191 38 V 0.752503 2.333804 39 V 0.801023 2.556505 40 V 0.839566 2.782658 41 V 0.846018 2.597547 42 V 0.873825 2.589401 43 V 0.896370 2.633554 44 V 0.899493 2.467687 45 V 0.913470 2.593835 46 V 0.958727 2.877428 47 V 0.963136 2.361399 48 V 0.975222 2.566817 49 V 0.998380 2.611115 50 V 1.024733 2.288325 51 V 1.072572 2.284723 52 V 1.269285 2.328087 53 V 1.387885 2.449812 54 V 1.448991 2.613961 55 V 1.510932 2.584184 56 V 1.603503 2.608118 57 V 1.725597 2.909753 58 V 1.775315 2.970789 59 V 1.875974 3.208208 60 V 1.947581 3.329560 61 V 1.969839 3.239857 62 V 2.007949 3.394505 63 V 2.057439 3.435097 64 V 2.128024 3.450610 65 V 2.165712 3.609554 66 V 2.248386 3.589603 67 V 2.302186 3.650937 68 V 2.309687 3.654518 69 V 2.374717 3.802660 70 V 2.403292 3.726077 71 V 2.510591 3.833121 72 V 2.640923 4.178378 73 V 2.678720 4.337360 74 V 2.774303 4.430426 75 V 3.893843 10.103115 76 V 4.198147 10.232124 77 V 4.266632 10.176330 78 V 4.437578 10.316809 Total kinetic energy from orbitals= 1.727337731126D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/417775/Gau-29046.EIn" output file "/scratch/webmo-13362/417775/Gau-29046.EOu" message file "/scratch/webmo-13362/417775/Gau-29046.EMs" fchk file "/scratch/webmo-13362/417775/Gau-29046.EFC" mat. el file "/scratch/webmo-13362/417775/Gau-29046.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/417775/Gau-29046.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 34 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 34 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 34 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 80 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 102 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 24 to matrix element file. Write BOND TYPES from file 0 offset 0 length 24 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 3081 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3081 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3081 length 3081 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3081 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6084 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 9243 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 78 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6084 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3081 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3081 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3081 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3081 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H9N (R)-ethylmethylamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19624 2 C 1 s Val( 2s) 1.09259 -0.18153 3 C 1 s Ryd( 3s) 0.00118 1.20062 4 C 1 s Ryd( 4s) 0.00004 4.23255 5 C 1 px Val( 2p) 1.11612 -0.06298 6 C 1 px Ryd( 3p) 0.00227 0.67862 7 C 1 py Val( 2p) 1.07224 -0.05689 8 C 1 py Ryd( 3p) 0.00107 0.56459 9 C 1 pz Val( 2p) 1.18557 -0.06771 10 C 1 pz Ryd( 3p) 0.00200 0.64160 11 C 1 dxy Ryd( 3d) 0.00107 2.09753 12 C 1 dxz Ryd( 3d) 0.00108 2.01328 13 C 1 dyz Ryd( 3d) 0.00064 1.92427 14 C 1 dx2y2 Ryd( 3d) 0.00122 2.08413 15 C 1 dz2 Ryd( 3d) 0.00172 2.16681 16 N 2 s Cor( 1s) 2.00000 -14.31147 17 N 2 s Val( 2s) 1.35969 -0.41721 18 N 2 s Ryd( 3s) 0.00075 1.53384 19 N 2 s Ryd( 4s) 0.00003 3.83710 20 N 2 px Val( 2p) 1.24724 -0.14196 21 N 2 px Ryd( 3p) 0.00181 0.96111 22 N 2 py Val( 2p) 1.31737 -0.15601 23 N 2 py Ryd( 3p) 0.00207 1.02072 24 N 2 pz Val( 2p) 1.75342 -0.19767 25 N 2 pz Ryd( 3p) 0.00561 0.86132 26 N 2 dxy Ryd( 3d) 0.00113 2.26752 27 N 2 dxz Ryd( 3d) 0.00174 2.15199 28 N 2 dyz Ryd( 3d) 0.00129 1.96561 29 N 2 dx2y2 Ryd( 3d) 0.00055 2.14324 30 N 2 dz2 Ryd( 3d) 0.00188 2.05918 31 H 3 s Val( 1s) 0.61929 0.15310 32 H 3 s Ryd( 2s) 0.00211 0.66854 33 C 4 s Cor( 1s) 1.99999 -10.20220 34 C 4 s Val( 2s) 1.02629 -0.15688 35 C 4 s Ryd( 3s) 0.00163 1.32533 36 C 4 s Ryd( 4s) 0.00005 4.33182 37 C 4 px Val( 2p) 0.92413 -0.03036 38 C 4 px Ryd( 3p) 0.00155 0.63324 39 C 4 py Val( 2p) 1.15293 -0.06305 40 C 4 py Ryd( 3p) 0.00252 0.70110 41 C 4 pz Val( 2p) 1.14325 -0.05852 42 C 4 pz Ryd( 3p) 0.00303 0.72162 43 C 4 dxy Ryd( 3d) 0.00109 2.19115 44 C 4 dxz Ryd( 3d) 0.00107 2.08691 45 C 4 dyz Ryd( 3d) 0.00037 1.95026 46 C 4 dx2y2 Ryd( 3d) 0.00110 2.08946 47 C 4 dz2 Ryd( 3d) 0.00200 2.20624 48 C 5 s Cor( 1s) 1.99999 -10.16798 49 C 5 s Val( 2s) 1.11449 -0.17950 50 C 5 s Ryd( 3s) 0.00045 1.26417 51 C 5 s Ryd( 4s) 0.00003 4.24645 52 C 5 px Val( 2p) 1.17617 -0.06243 53 C 5 px Ryd( 3p) 0.00176 0.65285 54 C 5 py Val( 2p) 1.15729 -0.05645 55 C 5 py Ryd( 3p) 0.00089 0.59645 56 C 5 pz Val( 2p) 1.23483 -0.06857 57 C 5 pz Ryd( 3p) 0.00119 0.65465 58 C 5 dxy Ryd( 3d) 0.00074 2.11647 59 C 5 dxz Ryd( 3d) 0.00074 1.98781 60 C 5 dyz Ryd( 3d) 0.00036 1.89674 61 C 5 dx2y2 Ryd( 3d) 0.00092 2.05336 62 C 5 dz2 Ryd( 3d) 0.00137 2.18336 63 H 6 s Val( 1s) 0.77438 0.10493 64 H 6 s Ryd( 2s) 0.00078 0.70207 65 H 7 s Val( 1s) 0.76304 0.11544 66 H 7 s Ryd( 2s) 0.00165 0.66962 67 H 8 s Val( 1s) 0.76734 0.10467 68 H 8 s Ryd( 2s) 0.00084 0.66378 69 H 9 s Val( 1s) 0.77049 0.10550 70 H 9 s Ryd( 2s) 0.00131 0.64697 71 H 10 s Val( 1s) 0.80441 0.08652 72 H 10 s Ryd( 2s) 0.00330 0.68101 73 H 11 s Val( 1s) 0.80959 0.08034 74 H 11 s Ryd( 2s) 0.00286 0.67481 75 H 12 s Val( 1s) 0.77197 0.10221 76 H 12 s Ryd( 2s) 0.00074 0.63987 77 H 13 s Val( 1s) 0.77933 0.10241 78 H 13 s Ryd( 2s) 0.00097 0.69147 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47879 1.99999 4.46653 0.01227 6.47879 N 2 -0.69456 2.00000 5.67772 0.01684 7.69456 H 3 0.37860 0.00000 0.61929 0.00211 0.62140 C 4 -0.26101 1.99999 4.24660 0.01442 6.26101 C 5 -0.69122 1.99999 4.68277 0.00845 6.69122 H 6 0.22484 0.00000 0.77438 0.00078 0.77516 H 7 0.23531 0.00000 0.76304 0.00165 0.76469 H 8 0.23182 0.00000 0.76734 0.00084 0.76818 H 9 0.22820 0.00000 0.77049 0.00131 0.77180 H 10 0.19229 0.00000 0.80441 0.00330 0.80771 H 11 0.18755 0.00000 0.80959 0.00286 0.81245 H 12 0.22729 0.00000 0.77197 0.00074 0.77271 H 13 0.21970 0.00000 0.77933 0.00097 0.78030 ==================================================================== * Total * 0.00000 7.99998 25.93347 0.06655 34.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 25.93347 ( 99.7441% of 26) Natural Minimal Basis 33.93345 ( 99.8043% of 34) Natural Rydberg Basis 0.06655 ( 0.1957% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.36)2p( 4.32)3p( 0.01)3d( 0.01) H 3 1s( 0.62) C 4 [core]2s( 1.03)2p( 3.22)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.11)2p( 3.57) H 6 1s( 0.77) H 7 1s( 0.76) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.80) H 11 1s( 0.81) H 12 1s( 0.77) H 13 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.79547 0.20453 4 12 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 25.79549 ( 99.213% of 26) ================== ============================= Total Lewis 33.79547 ( 99.398% of 34) ----------------------------------------------------- Valence non-Lewis 0.16623 ( 0.489% of 34) Rydberg non-Lewis 0.03829 ( 0.113% of 34) ================== ============================= Total non-Lewis 0.20453 ( 0.602% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 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 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 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 3. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 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 4. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 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 5. (1.92083) LP ( 1) N 2 s( 18.45%)p 4.42( 81.47%)d 0.00( 0.08%) 0.0000 0.4295 0.0056 0.0015 0.1428 -0.0079 -0.1402 0.0072 -0.8797 0.0277 0.0013 0.0080 -0.0073 0.0000 -0.0256 6. (1.99301) BD ( 1) C 1- N 2 ( 40.29%) 0.6347* C 1 s( 25.24%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 0.5016 -0.0293 -0.0011 0.5272 0.0086 0.6221 0.0288 -0.2821 -0.0294 0.0260 -0.0122 -0.0150 -0.0043 -0.0122 ( 59.71%) 0.7727* N 2 s( 29.29%)p 2.41( 70.61%)d 0.00( 0.10%) 0.0000 0.5412 -0.0071 -0.0018 -0.5096 -0.0198 -0.6069 -0.0133 0.2781 -0.0114 0.0143 -0.0164 -0.0227 0.0007 -0.0055 7. (1.99718) BD ( 1) C 1- H 11 ( 60.35%) 0.7769* C 1 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 0.5029 0.0109 0.0001 -0.0964 -0.0128 0.0656 -0.0098 0.8556 -0.0055 -0.0012 -0.0069 0.0021 0.0009 0.0295 ( 39.65%) 0.6297* H 11 s(100.00%) 1.0000 0.0077 8. (1.99050) BD ( 1) C 1- H 12 ( 61.40%) 0.7836* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 0.4969 0.0013 0.0007 -0.7728 0.0104 0.0810 -0.0070 -0.3849 0.0068 -0.0056 0.0216 -0.0019 0.0197 -0.0059 ( 38.60%) 0.6213* H 12 s(100.00%) 1.0000 0.0008 9. (1.99118) BD ( 1) C 1- H 13 ( 61.26%) 0.7827* C 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 0.4983 0.0068 0.0002 0.3361 -0.0145 -0.7742 0.0014 -0.1955 0.0002 -0.0181 -0.0037 0.0110 -0.0165 -0.0130 ( 38.74%) 0.6224* H 13 s(100.00%) 1.0000 0.0020 10. (1.98164) BD ( 1) N 2- H 3 ( 69.16%) 0.8316* N 2 s( 22.06%)p 3.53( 77.79%)d 0.01( 0.15%) 0.0000 0.4697 0.0007 0.0018 -0.4095 -0.0063 0.7797 0.0145 0.0383 -0.0239 -0.0219 -0.0097 0.0193 -0.0133 -0.0181 ( 30.84%) 0.5554* H 3 s(100.00%) 1.0000 -0.0044 11. (1.98985) BD ( 1) N 2- C 4 ( 59.95%) 0.7743* N 2 s( 30.12%)p 2.32( 69.78%)d 0.00( 0.10%) 0.0000 0.5488 -0.0027 -0.0019 0.7415 0.0161 0.0404 0.0113 0.3819 -0.0069 0.0033 0.0298 0.0001 0.0092 0.0008 ( 40.05%) 0.6329* C 4 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.12%) 0.0000 0.4915 -0.0270 -0.0003 -0.7726 -0.0246 -0.0657 0.0193 -0.3920 -0.0236 0.0031 0.0245 0.0016 0.0229 -0.0071 12. (1.99146) BD ( 1) C 4- C 5 ( 50.02%) 0.7073* C 4 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0000 0.5299 -0.0096 -0.0018 0.5078 0.0136 -0.6384 0.0016 -0.2303 0.0003 -0.0171 -0.0074 0.0077 -0.0051 -0.0094 ( 49.98%) 0.7069* C 5 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0000 0.5321 -0.0116 -0.0031 -0.5285 -0.0014 0.6207 0.0089 0.2270 0.0059 -0.0181 -0.0071 0.0081 -0.0025 -0.0091 13. (1.98190) BD ( 1) C 4- H 9 ( 61.50%) 0.7842* C 4 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 0.4852 0.0082 0.0012 0.3559 -0.0105 0.7658 -0.0117 -0.2238 0.0133 0.0182 -0.0067 -0.0127 -0.0166 -0.0122 ( 38.50%) 0.6205* H 9 s(100.00%) 1.0000 0.0021 14. (1.98894) BD ( 1) C 4- H 10 ( 60.60%) 0.7785* C 4 s( 24.22%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 0.4919 0.0173 0.0009 -0.1243 0.0086 -0.0016 0.0161 0.8608 -0.0104 0.0000 -0.0054 -0.0001 -0.0007 0.0303 ( 39.40%) 0.6277* H 10 s(100.00%) 1.0000 0.0087 15. (1.99067) BD ( 1) C 5- H 6 ( 61.34%) 0.7832* C 5 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4885 0.0032 0.0009 -0.3166 0.0136 -0.7759 -0.0045 0.2408 -0.0053 0.0163 -0.0058 -0.0133 -0.0162 -0.0115 ( 38.66%) 0.6218* H 6 s(100.00%) 1.0000 0.0008 16. (1.99068) BD ( 1) C 5- H 7 ( 61.93%) 0.7869* C 5 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 0.4905 0.0038 0.0009 0.1151 0.0068 -0.0062 -0.0095 -0.8632 0.0041 -0.0004 -0.0060 -0.0004 0.0003 0.0282 ( 38.07%) 0.6170* H 7 s(100.00%) 1.0000 0.0021 17. (1.98765) BD ( 1) C 5- H 8 ( 61.53%) 0.7844* C 5 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 0.4873 0.0021 0.0010 0.7784 0.0005 0.1068 -0.0107 0.3797 -0.0073 0.0062 0.0209 0.0036 0.0188 -0.0058 ( 38.47%) 0.6202* H 8 s(100.00%) 1.0000 0.0002 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00744) BD*( 1) C 1- N 2 ( 59.71%) 0.7727* C 1 s( 25.24%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 0.5016 -0.0293 -0.0011 0.5272 0.0086 0.6221 0.0288 -0.2821 -0.0294 0.0260 -0.0122 -0.0150 -0.0043 -0.0122 ( 40.29%) -0.6347* N 2 s( 29.29%)p 2.41( 70.61%)d 0.00( 0.10%) 0.0000 0.5412 -0.0071 -0.0018 -0.5096 -0.0198 -0.6069 -0.0133 0.2781 -0.0114 0.0143 -0.0164 -0.0227 0.0007 -0.0055 19. (0.02931) BD*( 1) C 1- H 11 ( 39.65%) 0.6297* C 1 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 -0.5029 -0.0109 -0.0001 0.0964 0.0128 -0.0656 0.0098 -0.8556 0.0055 0.0012 0.0069 -0.0021 -0.0009 -0.0295 ( 60.35%) -0.7769* H 11 s(100.00%) -1.0000 -0.0077 20. (0.00600) BD*( 1) C 1- H 12 ( 38.60%) 0.6213* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 -0.4969 -0.0013 -0.0007 0.7728 -0.0104 -0.0810 0.0070 0.3849 -0.0068 0.0056 -0.0216 0.0019 -0.0197 0.0059 ( 61.40%) -0.7836* H 12 s(100.00%) -1.0000 -0.0008 21. (0.01288) BD*( 1) C 1- H 13 ( 38.74%) 0.6224* C 1 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 -0.4983 -0.0068 -0.0002 -0.3361 0.0145 0.7742 -0.0014 0.1955 -0.0002 0.0181 0.0037 -0.0110 0.0165 0.0130 ( 61.26%) -0.7827* H 13 s(100.00%) -1.0000 -0.0020 22. (0.01170) BD*( 1) N 2- H 3 ( 30.84%) 0.5554* N 2 s( 22.06%)p 3.53( 77.79%)d 0.01( 0.15%) 0.0000 -0.4697 -0.0007 -0.0018 0.4095 0.0063 -0.7797 -0.0145 -0.0383 0.0239 0.0219 0.0097 -0.0193 0.0133 0.0181 ( 69.16%) -0.8316* H 3 s(100.00%) -1.0000 0.0044 23. (0.01758) BD*( 1) N 2- C 4 ( 40.05%) 0.6329* N 2 s( 30.12%)p 2.32( 69.78%)d 0.00( 0.10%) 0.0000 -0.5488 0.0027 0.0019 -0.7415 -0.0161 -0.0404 -0.0113 -0.3819 0.0069 -0.0033 -0.0298 -0.0001 -0.0092 -0.0008 ( 59.95%) -0.7743* C 4 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.12%) 0.0000 -0.4915 0.0270 0.0003 0.7726 0.0246 0.0657 -0.0193 0.3920 0.0236 -0.0031 -0.0245 -0.0016 -0.0229 0.0071 24. (0.01458) BD*( 1) C 4- C 5 ( 49.98%) 0.7069* C 4 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0000 -0.5299 0.0096 0.0018 -0.5078 -0.0136 0.6384 -0.0016 0.2303 -0.0003 0.0171 0.0074 -0.0077 0.0051 0.0094 ( 50.02%) -0.7073* C 5 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0000 -0.5321 0.0116 0.0031 0.5285 0.0014 -0.6207 -0.0089 -0.2270 -0.0059 0.0181 0.0071 -0.0081 0.0025 0.0091 25. (0.01199) BD*( 1) C 4- H 9 ( 38.50%) 0.6205* C 4 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 -0.4852 -0.0082 -0.0012 -0.3559 0.0105 -0.7658 0.0117 0.2238 -0.0133 -0.0182 0.0067 0.0127 0.0166 0.0122 ( 61.50%) -0.7842* H 9 s(100.00%) -1.0000 -0.0021 26. (0.03420) BD*( 1) C 4- H 10 ( 39.40%) 0.6277* C 4 s( 24.22%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 -0.4919 -0.0173 -0.0009 0.1243 -0.0086 0.0016 -0.0161 -0.8608 0.0104 0.0000 0.0054 0.0001 0.0007 -0.0303 ( 60.60%) -0.7785* H 10 s(100.00%) -1.0000 -0.0087 27. (0.00783) BD*( 1) C 5- H 6 ( 38.66%) 0.6218* C 5 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0032 -0.0009 0.3166 -0.0136 0.7759 0.0045 -0.2408 0.0053 -0.0163 0.0058 0.0133 0.0162 0.0115 ( 61.34%) -0.7832* H 6 s(100.00%) -1.0000 -0.0008 28. (0.00829) BD*( 1) C 5- H 7 ( 38.07%) 0.6170* C 5 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 -0.4905 -0.0038 -0.0009 -0.1151 -0.0068 0.0062 0.0095 0.8632 -0.0041 0.0004 0.0060 0.0004 -0.0003 -0.0282 ( 61.93%) -0.7869* H 7 s(100.00%) -1.0000 -0.0021 29. (0.00445) BD*( 1) C 5- H 8 ( 38.47%) 0.6202* C 5 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0021 -0.0010 -0.7784 -0.0005 -0.1068 0.0107 -0.3797 0.0073 -0.0062 -0.0209 -0.0036 -0.0188 0.0058 ( 61.53%) -0.7844* H 8 s(100.00%) -1.0000 -0.0002 30. (0.00268) RY ( 1) C 1 s( 9.25%)p 7.57( 70.06%)d 2.24( 20.69%) 0.0000 -0.0076 0.3034 -0.0195 -0.0159 -0.7465 0.0104 0.0581 -0.0248 -0.3729 -0.1044 -0.2384 -0.2354 -0.1507 0.2471 31. (0.00123) RY ( 2) C 1 s( 1.83%)p13.33( 24.37%)d40.37( 73.80%) 0.0000 0.0064 0.1200 0.0619 0.0221 0.1946 -0.0060 -0.4137 -0.0221 0.1835 0.0191 -0.3889 -0.3106 0.5172 0.4716 32. (0.00103) RY ( 3) C 1 s( 1.96%)p47.92( 94.10%)d 2.00( 3.93%) 0.0000 0.0107 -0.0057 0.1396 0.0146 -0.4108 0.0288 0.0134 -0.0074 0.8781 -0.1412 0.0456 0.0138 -0.1298 0.0166 33. (0.00021) RY ( 4) C 1 s( 34.70%)p 0.36( 12.55%)d 1.52( 52.75%) 0.0000 0.0049 0.5583 -0.1877 0.0216 -0.2139 0.0160 -0.2790 -0.0035 0.0340 0.3134 0.1909 0.3831 0.3847 -0.3131 34. (0.00004) RY ( 5) C 1 s( 0.00%)p 1.00( 56.07%)d 0.78( 43.92%) 35. (0.00001) RY ( 6) C 1 s( 10.37%)p 0.71( 7.33%)d 7.94( 82.30%) 36. (0.00000) RY ( 7) C 1 s( 16.60%)p 0.39( 6.44%)d 4.64( 76.96%) 37. (0.00000) RY ( 8) C 1 s( 40.92%)p 0.61( 24.84%)d 0.84( 34.24%) 38. (0.00000) RY ( 9) C 1 s( 54.09%)p 0.03( 1.39%)d 0.82( 44.52%) 39. (0.00000) RY (10) C 1 s( 30.21%)p 0.11( 3.31%)d 2.20( 66.48%) 40. (0.00446) RY ( 1) N 2 s( 6.64%)p13.56( 90.07%)d 0.49( 3.29%) 0.0000 0.0063 0.2576 -0.0055 -0.0108 -0.2992 0.0115 0.3560 0.0281 0.8267 0.0451 0.0056 -0.0274 0.0144 0.1727 41. (0.00121) RY ( 2) N 2 s( 7.44%)p 9.27( 68.97%)d 3.17( 23.59%) 0.0000 0.0141 0.2718 -0.0185 -0.0011 0.3350 0.0058 -0.6839 0.0063 0.3312 -0.4048 -0.0347 -0.1175 -0.2155 0.1026 42. (0.00049) RY ( 3) N 2 s( 3.55%)p20.90( 74.17%)d 6.28( 22.29%) 0.0000 -0.0037 0.1883 0.0013 0.0074 -0.7478 0.0033 -0.3937 -0.0014 -0.1654 -0.0961 0.4045 0.1832 0.1135 0.0594 43. (0.00031) RY ( 4) N 2 s( 71.61%)p 0.23( 16.60%)d 0.16( 11.79%) 0.0000 -0.0040 0.8427 -0.0768 0.0002 0.0946 -0.0100 0.2265 -0.0019 -0.3250 0.1626 0.0339 -0.0863 -0.2852 -0.0391 44. (0.00018) RY ( 5) N 2 s( 7.75%)p 0.21( 1.65%)d11.69( 90.60%) 0.0000 -0.0002 0.2683 -0.0744 -0.0040 0.0754 0.0039 0.0616 -0.0021 -0.0834 -0.3081 -0.1692 -0.2221 0.8559 -0.0203 45. (0.00006) RY ( 6) N 2 s( 0.90%)p24.31( 21.95%)d85.44( 77.15%) 46. (0.00001) RY ( 7) N 2 s( 26.06%)p 0.61( 15.92%)d 2.23( 58.02%) 47. (0.00001) RY ( 8) N 2 s( 19.97%)p 0.07( 1.40%)d 3.94( 78.63%) 48. (0.00000) RY ( 9) N 2 s( 44.50%)p 0.14( 6.21%)d 1.11( 49.29%) 49. (0.00000) RY (10) N 2 s( 11.65%)p 0.29( 3.42%)d 7.29( 84.94%) 50. (0.00212) RY ( 1) H 3 s(100.00%) 0.0044 1.0000 51. (0.00396) RY ( 1) C 4 s( 2.98%)p28.95( 86.22%)d 3.63( 10.80%) 0.0000 -0.0114 0.1694 -0.0307 0.0240 0.2979 0.0229 0.6132 -0.0237 -0.6292 -0.1676 0.0892 0.0457 0.0729 0.2540 52. (0.00153) RY ( 2) C 4 s( 25.34%)p 0.57( 14.48%)d 2.38( 60.18%) 0.0000 0.0048 0.5003 0.0552 -0.0096 0.0102 -0.0164 0.0551 -0.0273 0.3749 0.2167 0.4144 0.0492 -0.3091 0.5340 53. (0.00124) RY ( 3) C 4 s( 4.10%)p17.58( 72.08%)d 5.81( 23.82%) 0.0000 -0.0011 0.1854 -0.0814 0.0047 -0.3276 -0.0134 -0.4761 -0.0042 -0.6218 0.3599 -0.1269 0.1902 -0.1768 0.1586 54. (0.00038) RY ( 4) C 4 s( 25.88%)p 2.39( 61.85%)d 0.47( 12.28%) 0.0000 0.0122 0.4550 -0.2271 -0.0392 0.6965 0.0024 -0.3627 -0.0140 0.0121 -0.1337 -0.1791 0.0538 -0.0859 -0.2500 55. (0.00031) RY ( 5) C 4 s( 1.28%)p 7.17( 9.15%)d70.21( 89.57%) 0.0000 -0.0016 0.1045 0.0429 -0.0219 -0.2684 -0.0032 0.1354 -0.0023 -0.0253 -0.4812 -0.2522 -0.1416 -0.7516 -0.1250 56. (0.00024) RY ( 6) C 4 s( 5.01%)p 1.59( 7.98%)d17.38( 87.02%) 0.0000 0.0025 -0.0804 0.2088 -0.0174 0.1258 0.0047 0.1352 -0.0219 0.2118 0.1105 -0.7400 0.4013 0.0112 0.3863 57. (0.00012) RY ( 7) C 4 s( 27.24%)p 1.03( 27.96%)d 1.64( 44.80%) 0.0000 -0.0026 0.5099 -0.1112 0.0009 -0.3001 -0.0160 0.4217 0.0045 0.1072 0.3623 -0.1912 0.0832 0.1441 -0.5024 58. (0.00001) RY ( 8) C 4 s( 23.19%)p 0.53( 12.27%)d 2.78( 64.53%) 59. (0.00000) RY ( 9) C 4 s( 3.77%)p 1.33( 5.03%)d24.16( 91.19%) 60. (0.00000) RY (10) C 4 s( 81.13%)p 0.04( 3.42%)d 0.19( 15.45%) 61. (0.00215) RY ( 1) C 5 s( 4.53%)p19.87( 90.08%)d 1.19( 5.39%) 0.0000 -0.0054 0.2128 -0.0030 0.0099 0.7953 0.0078 0.1691 0.0098 0.4893 0.0364 -0.1010 0.0872 -0.1554 0.1031 62. (0.00129) RY ( 2) C 5 s( 0.26%)p99.99( 80.75%)d72.94( 18.99%) 0.0000 -0.0004 0.0507 -0.0056 -0.0076 -0.3044 -0.0107 -0.5581 0.0152 0.6347 -0.0606 -0.1682 0.1701 0.2588 0.2491 63. (0.00024) RY ( 3) C 5 s( 76.92%)p 0.13( 9.77%)d 0.17( 13.31%) 0.0000 -0.0001 0.8616 -0.1636 -0.0055 -0.0113 0.0082 -0.2511 -0.0045 -0.1854 -0.2086 -0.0217 -0.0838 -0.0041 -0.2865 64. (0.00012) RY ( 4) C 5 s( 13.28%)p 6.38( 84.76%)d 0.15( 1.96%) 0.0000 -0.0104 -0.2389 0.2750 -0.0093 0.4407 0.0147 -0.7335 0.0011 -0.3393 0.0252 0.0491 -0.1188 -0.0464 -0.0165 65. (0.00008) RY ( 5) C 5 s( 0.57%)p11.99( 6.88%)d99.99( 92.55%) 66. (0.00001) RY ( 6) C 5 s( 7.13%)p 1.05( 7.51%)d11.98( 85.36%) 67. (0.00000) RY ( 7) C 5 s( 2.17%)p 3.53( 7.65%)d41.59( 90.18%) 68. (0.00000) RY ( 8) C 5 s( 0.33%)p10.96( 3.58%)d99.99( 96.09%) 69. (0.00000) RY ( 9) C 5 s( 55.03%)p 0.11( 5.87%)d 0.71( 39.09%) 70. (0.00000) RY (10) C 5 s( 39.78%)p 0.09( 3.47%)d 1.43( 56.76%) 71. (0.00078) RY ( 1) H 6 s(100.00%) -0.0008 1.0000 72. (0.00166) RY ( 1) H 7 s(100.00%) -0.0021 1.0000 73. (0.00084) RY ( 1) H 8 s(100.00%) -0.0002 1.0000 74. (0.00131) RY ( 1) H 9 s(100.00%) -0.0021 1.0000 75. (0.00336) RY ( 1) H 10 s(100.00%) -0.0087 1.0000 76. (0.00291) RY ( 1) H 11 s(100.00%) -0.0077 1.0000 77. (0.00074) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 78. (0.00098) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) N 2 -- -- 166.7 315.0 -- -- -- -- 7. BD ( 1) C 1- H 11 8.2 166.1 8.0 153.7 1.7 -- -- -- 10. BD ( 1) N 2- H 3 85.1 117.7 86.7 117.8 1.6 -- -- -- 14. BD ( 1) C 4- H 10 5.8 177.6 7.4 177.7 1.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) N 2 19. BD*( 1) C 1- H 11 8.16 0.69 0.067 5. LP ( 1) N 2 20. BD*( 1) C 1- H 12 0.62 0.72 0.019 5. LP ( 1) N 2 21. BD*( 1) C 1- H 13 1.84 0.71 0.032 5. LP ( 1) N 2 24. BD*( 1) C 4- C 5 2.22 0.65 0.034 5. LP ( 1) N 2 26. BD*( 1) C 4- H 10 7.68 0.69 0.065 5. LP ( 1) N 2 30. RY ( 1) C 1 0.65 1.34 0.026 5. LP ( 1) N 2 31. RY ( 2) C 1 0.83 1.98 0.036 5. LP ( 1) N 2 52. RY ( 2) C 4 1.04 1.92 0.040 6. BD ( 1) C 1- N 2 25. BD*( 1) C 4- H 9 1.18 1.07 0.032 6. BD ( 1) C 1- N 2 51. RY ( 1) C 4 1.91 1.69 0.051 7. BD ( 1) C 1- H 11 40. RY ( 1) N 2 0.70 1.39 0.028 8. BD ( 1) C 1- H 12 23. BD*( 1) N 2- C 4 3.16 0.84 0.046 9. BD ( 1) C 1- H 13 22. BD*( 1) N 2- H 3 2.46 0.94 0.043 9. BD ( 1) C 1- H 13 40. RY ( 1) N 2 0.66 1.39 0.027 10. BD ( 1) N 2- H 3 21. BD*( 1) C 1- H 13 2.74 1.01 0.047 10. BD ( 1) N 2- H 3 24. BD*( 1) C 4- C 5 3.04 0.95 0.048 10. BD ( 1) N 2- H 3 32. RY ( 3) C 1 0.67 1.28 0.026 10. BD ( 1) N 2- H 3 53. RY ( 3) C 4 0.71 1.58 0.030 11. BD ( 1) N 2- C 4 20. BD*( 1) C 1- H 12 1.30 1.06 0.033 11. BD ( 1) N 2- C 4 29. BD*( 1) C 5- H 8 1.15 1.06 0.031 11. BD ( 1) N 2- C 4 30. RY ( 1) C 1 1.00 1.69 0.037 11. BD ( 1) N 2- C 4 61. RY ( 1) C 5 0.81 1.43 0.030 12. BD ( 1) C 4- C 5 22. BD*( 1) N 2- H 3 1.57 0.98 0.035 12. BD ( 1) C 4- C 5 40. RY ( 1) N 2 1.02 1.43 0.034 13. BD ( 1) C 4- H 9 18. BD*( 1) C 1- N 2 3.33 0.84 0.047 13. BD ( 1) C 4- H 9 27. BD*( 1) C 5- H 6 2.80 0.92 0.045 13. BD ( 1) C 4- H 9 62. RY ( 2) C 5 0.61 1.42 0.026 14. BD ( 1) C 4- H 10 28. BD*( 1) C 5- H 7 2.61 0.93 0.044 14. BD ( 1) C 4- H 10 40. RY ( 1) N 2 0.62 1.38 0.026 15. BD ( 1) C 5- H 6 25. BD*( 1) C 4- H 9 2.26 0.92 0.041 15. BD ( 1) C 5- H 6 51. RY ( 1) C 4 0.52 1.54 0.025 16. BD ( 1) C 5- H 7 26. BD*( 1) C 4- H 10 2.46 0.89 0.042 17. BD ( 1) C 5- H 8 23. BD*( 1) N 2- C 4 3.64 0.83 0.049 17. BD ( 1) C 5- H 8 53. RY ( 3) C 4 0.50 1.49 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19624 2. CR ( 1) N 2 2.00000 -14.31147 3. CR ( 1) C 4 1.99999 -10.20220 4. CR ( 1) C 5 1.99999 -10.16798 5. LP ( 1) N 2 1.92083 -0.25209 19(v),26(v),24(v),21(v) 52(v),31(v),30(v),20(v) 6. BD ( 1) C 1- N 2 1.99301 -0.60319 51(v),25(v) 7. BD ( 1) C 1- H 11 1.99718 -0.46530 40(v) 8. BD ( 1) C 1- H 12 1.99050 -0.46795 23(v) 9. BD ( 1) C 1- H 13 1.99118 -0.46592 22(v),40(v) 10. BD ( 1) N 2- H 3 1.98164 -0.55041 24(v),21(v),53(v),32(v) 11. BD ( 1) N 2- C 4 1.98985 -0.60048 20(v),29(v),30(v),61(v) 12. BD ( 1) C 4- C 5 1.99146 -0.50848 22(v),40(v) 13. BD ( 1) C 4- H 9 1.98190 -0.46042 18(v),27(v),62(v) 14. BD ( 1) C 4- H 10 1.98894 -0.45774 28(v),40(v) 15. BD ( 1) C 5- H 6 1.99067 -0.45630 25(v),51(v) 16. BD ( 1) C 5- H 7 1.99068 -0.45145 26(v) 17. BD ( 1) C 5- H 8 1.98765 -0.45567 23(v),53(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- N 2 0.00744 0.37865 19. BD*( 1) C 1- H 11 0.02931 0.43744 20. BD*( 1) C 1- H 12 0.00600 0.46387 21. BD*( 1) C 1- H 13 0.01288 0.46271 22. BD*( 1) N 2- H 3 0.01170 0.47266 23. BD*( 1) N 2- C 4 0.01758 0.37701 24. BD*( 1) C 4- C 5 0.01458 0.39761 25. BD*( 1) C 4- H 9 0.01199 0.46462 26. BD*( 1) C 4- H 10 0.03420 0.44083 27. BD*( 1) C 5- H 6 0.00783 0.46258 28. BD*( 1) C 5- H 7 0.00829 0.46945 29. BD*( 1) C 5- H 8 0.00445 0.46222 30. RY ( 1) C 1 0.00268 1.09041 31. RY ( 2) C 1 0.00123 1.72799 32. RY ( 3) C 1 0.00103 0.73429 33. RY ( 4) C 1 0.00021 1.61885 34. RY ( 5) C 1 0.00004 1.20722 35. RY ( 6) C 1 0.00001 1.92196 36. RY ( 7) C 1 0.00000 2.23619 37. RY ( 8) C 1 0.00000 1.41796 38. RY ( 9) C 1 0.00000 3.17061 39. RY (10) C 1 0.00000 2.45166 40. RY ( 1) N 2 0.00446 0.92472 41. RY ( 2) N 2 0.00121 1.33787 42. RY ( 3) N 2 0.00049 1.39878 43. RY ( 4) N 2 0.00031 1.70366 44. RY ( 5) N 2 0.00018 1.97516 45. RY ( 6) N 2 0.00006 1.92054 46. RY ( 7) N 2 0.00001 2.31150 47. RY ( 8) N 2 0.00001 2.23768 48. RY ( 9) N 2 0.00000 2.79628 49. RY (10) N 2 0.00000 2.18561 50. RY ( 1) H 3 0.00212 0.66564 51. RY ( 1) C 4 0.00396 1.08845 52. RY ( 2) C 4 0.00153 1.66626 53. RY ( 3) C 4 0.00124 1.03112 54. RY ( 4) C 4 0.00038 1.08047 55. RY ( 5) C 4 0.00031 2.05901 56. RY ( 6) C 4 0.00024 2.03828 57. RY ( 7) C 4 0.00012 1.50401 58. RY ( 8) C 4 0.00001 2.09856 59. RY ( 9) C 4 0.00000 2.06828 60. RY (10) C 4 0.00000 3.57709 61. RY ( 1) C 5 0.00215 0.83060 62. RY ( 2) C 5 0.00129 0.96195 63. RY ( 3) C 5 0.00024 1.48172 64. RY ( 4) C 5 0.00012 0.90618 65. RY ( 5) C 5 0.00008 2.00542 66. RY ( 6) C 5 0.00001 1.84861 67. RY ( 7) C 5 0.00000 1.96451 68. RY ( 8) C 5 0.00000 1.94425 69. RY ( 9) C 5 0.00000 3.20198 70. RY (10) C 5 0.00000 2.48931 71. RY ( 1) H 6 0.00078 0.70159 72. RY ( 1) H 7 0.00166 0.66841 73. RY ( 1) H 8 0.00084 0.66366 74. RY ( 1) H 9 0.00131 0.64575 75. RY ( 1) H 10 0.00336 0.67610 76. RY ( 1) H 11 0.00291 0.67048 77. RY ( 1) H 12 0.00074 0.63942 78. RY ( 1) H 13 0.00098 0.69028 ------------------------------- Total Lewis 33.79547 ( 99.3985%) Valence non-Lewis 0.16623 ( 0.4889%) Rydberg non-Lewis 0.03829 ( 0.1126%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05133182 1 1 0 18 0 1.000 1.000 2 17/17 0.04935187 17 30 0 0 0 0.083 0.049 QPNRT(17/17): D(0)=0.05133182; D(w)=0.04935187; dbmax=0.083; dbrms=0.049 Timing(sec): search=0.13; Gram matrix=0.01; minimize=0.00; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. N 1 1 1 1 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 4. C 0 1 0 0 1 0 0 0 1 1 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 73.29 2 4.29 C 1- N 2, ( C 1- H 11), ( N 2), H 11 3 3.04 N 2- C 4, ( C 4- H 10), ( N 2), H 10 4 2.20 C 4- C 5, ( C 4- H 10), ( C 5- H 7), H 7 5 2.20 C 1- N 2, ( C 1- H 12), ( N 2- C 4), C 4 6 1.81 C 1- N 2, ( C 1- H 13), ( N 2- H 3), H 13 7 1.77 C 4- C 5, ( C 4- H 9), ( C 5- H 6), H 6 8 1.68 C 4- C 5, ( C 4- H 9), ( C 5- H 6), H 9 9 1.68 ( C 1- N 2), N 2- C 4, ( C 4- H 9), C 1 10 1.51 C 1- N 2, ( C 1- H 13), ( N 2- H 3), H 3 11 1.30 C 1- N 2, ( C 1- H 12), ( N 2- C 4), H 12 12 1.22 ( N 2- C 4), C 4- C 5, ( C 5- H 8), N 2 13 1.15 C 4- C 5, ( C 4- H 10), ( C 5- H 7), H 10 14 1.13 ( C 1- N 2), N 2- C 4, ( C 4- H 9), H 9 15 1.09 ( N 2- H 3), N 2- C 4, ( C 4- C 5), C 5 16 0.40 ( N 2- H 3), N 2- C 4, ( C 4- C 5), H 3 17 0.24 ( N 2- C 4), C 4- C 5, ( C 5- H 8), H 8 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0168 1.0831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 1.0831 0.9389 0.9519 1.0238 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8329 --- 0.5868 0.7904 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2501 --- 0.3651 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9519 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5868 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3651 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 1.0238 0.0000 0.0220 1.0677 0.0000 0.0000 0.0000 0.9374 c 0.0000 0.7904 0.0000 --- 1.0515 0.0000 0.0000 0.0000 0.7219 i 0.0000 0.2334 0.0000 --- 0.0162 0.0000 0.0000 0.0000 0.2155 5. C t 0.0000 0.0000 0.0000 1.0677 0.0109 0.9655 0.9664 0.9854 0.0000 c 0.0000 0.0000 0.0000 1.0515 --- 0.7465 0.7359 0.7581 0.0000 i 0.0000 0.0000 0.0000 0.0162 --- 0.2190 0.2306 0.2273 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9655 0.0177 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7465 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2190 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9664 0.0000 0.0220 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7359 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2306 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 0.0024 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7581 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2273 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9374 0.0000 0.0000 0.0000 0.0000 0.0281 c 0.0000 0.0000 0.0000 0.7219 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9360 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1985 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9571 0.9650 0.9668 c 0.0000 0.7589 0.7449 0.7491 i 0.0000 0.1981 0.2201 0.2178 2. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.9360 0.0000 0.0000 0.0000 c 0.7376 0.0000 0.0000 0.0000 i 0.1985 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0419 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0429 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0130 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0181 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9720 3.0858 0.8861 7.9775 2. N 3.0587 2.2102 0.8486 7.9953 3. H 0.9519 0.5868 0.3651 1.9421 4. C 3.9650 3.3015 0.6635 7.9741 5. C 3.9851 3.2920 0.6930 7.9919 6. H 0.9655 0.7465 0.2190 1.9664 7. H 0.9664 0.7359 0.2306 1.9769 8. H 0.9854 0.7581 0.2273 1.9756 9. H 0.9374 0.7219 0.2155 1.9310 10. H 0.9360 0.7376 0.1985 1.9559 11. H 0.9571 0.7589 0.1981 2.0000 12. H 0.9650 0.7449 0.2201 1.9559 13. H 0.9668 0.7491 0.2178 1.9697 $NRTSTR STR ! Wgt=73.29%; rhoNL=0.20453; D(0)=0.05133 LONE 2 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=4.29%; rhoNL=1.40560; D(0)=0.13429 LONE 11 1 END BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=3.04%; rhoNL=1.39685; D(0)=0.13387 LONE 10 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=2.20%; rhoNL=2.08900; D(0)=0.16369 LONE 2 1 7 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 D 4 5 S 4 9 S 5 6 S 5 8 END END STR ! Wgt=2.20%; rhoNL=2.07065; D(0)=0.16297 LONE 2 1 4 1 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.81%; rhoNL=1.96899; D(0)=0.15892 LONE 2 1 13 1 END BOND D 1 2 S 1 11 S 1 12 S 2 4 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.77%; rhoNL=2.07536; D(0)=0.16316 LONE 2 1 6 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 D 4 5 S 4 10 S 5 7 S 5 8 END END STR ! Wgt=1.68%; rhoNL=2.07924; D(0)=0.16331 LONE 2 1 9 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 D 4 5 S 4 10 S 5 7 S 5 8 END END STR ! Wgt=1.68%; rhoNL=2.06797; D(0)=0.16287 LONE 1 1 2 1 END BOND S 1 11 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.51%; rhoNL=2.12902; D(0)=0.16525 LONE 2 1 3 1 END BOND D 1 2 S 1 11 S 1 12 S 2 4 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.30%; rhoNL=2.10580; D(0)=0.16435 LONE 2 1 12 1 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.22%; rhoNL=1.73312; D(0)=0.14911 LONE 2 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 4 5 S 4 9 S 4 10 S 5 6 S 5 7 END END STR ! Wgt=1.15%; rhoNL=2.04762; D(0)=0.16206 LONE 2 1 10 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 4 D 4 5 S 4 9 S 5 6 S 5 8 END END STR ! Wgt=1.13%; rhoNL=2.10463; D(0)=0.16430 LONE 2 1 9 1 END BOND S 1 11 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 10 S 5 6 S 5 7 S 5 8 END END STR ! Wgt=1.09%; rhoNL=1.77591; D(0)=0.15093 LONE 2 1 5 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 4 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END END $END NBO analysis completed in 0.51 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52281370 words (398.88 MB) Maximum scratch memory used by G16NBO was 17928 words (0.14 MB) Opening RunExU unformatted file "/scratch/webmo-13362/417775/Gau-29046.EUF" Read unf file /scratch/webmo-13362/417775/Gau-29046.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H9N (R)-ethylmethylamine NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 2048 NRI=1 N= 13 Recovered energy= -174.477860500 dipole= -0.116196479169 0.164376718917 0.332084950115 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C3H9N (R)-ethylmethylamine\\0,1\C\N,1,1.459246408\H,2,1.017489989,1,10 8.5151282\C,2,1.464834853,1,114.0581326,3,121.0737068,0\C,4,1.52984083 8,2,112.3288184,1,75.43906154,0\H,5,1.095677198,4,111.8620525,2,-64.37 871056,0\H,5,1.094992497,4,110.2890764,2,55.88218672,0\H,5,1.096098177 ,4,110.4284853,2,176.0363129,0\H,4,1.096913798,2,107.2589268,1,-164.98 89404,0\H,4,1.108666196,2,112.3069823,1,-48.03902953,0\H,1,1.107432894 ,2,114.1548914,3,-69.1244333,0\H,1,1.095049435,2,109.286467,3,52.22375 449,0\H,1,1.095279382,2,110.1367233,3,169.8388088,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-174.4778605\RMSD=2.716e-09\Dipole=0.2632799,0.27 65328,-0.0708168\Quadrupole=1.1981765,-1.5123117,0.3141352,-0.3409108, 0.2505994,0.7931685\PG=C01 [X(C3H9N1)]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:54:06 2019.