Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226470/Gau-27648.inp" -scrdir="/scratch/webmo-13362/226470/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27649. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; ------------------------- C4H11N ethyldimethylamine ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 C 7 B9 2 A8 1 D7 0 H 10 B10 7 A9 2 D8 0 H 10 B11 7 A10 2 D9 0 H 10 B12 7 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.45671 B2 1.45633 B3 1.09563 B4 1.09573 B5 1.10909 B6 1.46396 B7 1.09702 B8 1.11046 B9 1.52944 B10 1.09586 B11 1.09512 B12 1.09517 B13 1.09364 B14 1.10941 B15 1.09543 A1 110.66697 A2 109.80585 A3 109.67778 A4 113.40984 A5 112.78833 A6 107.01058 A7 111.41688 A8 113.56568 A9 109.97049 A10 112.45205 A11 110.3573 A12 110.58741 A13 113.08487 A14 109.41136 D1 -176.27661 D2 -57.70411 D3 62.86764 D4 125.22282 D5 -172.70275 D6 -56.85054 D7 67.54117 D8 172.76401 D9 -67.76426 D10 53.14082 D11 174.44853 D12 -64.22183 D13 56.07777 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 1.456709 3 6 0 1.362607 0.000000 1.970698 4 1 0 1.346909 -0.066941 3.064165 5 1 0 1.902386 -0.872134 1.585142 6 1 0 1.938717 0.905792 1.691925 7 6 0 -0.778441 1.102578 2.023741 8 1 0 -0.607795 1.091898 3.107351 9 1 0 -0.413272 2.086040 1.659625 10 6 0 -2.281584 0.985336 1.766836 11 1 0 -2.817863 1.763843 2.321123 12 1 0 -2.535674 1.106133 0.708467 13 1 0 -2.649518 0.008222 2.097411 14 1 0 -1.018992 -0.099042 -0.384562 15 1 0 0.443835 0.919011 -0.434993 16 1 0 0.576576 -0.857317 -0.364065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456709 0.000000 3 C 2.395903 1.456325 0.000000 4 H 3.347798 2.098227 1.095626 0.000000 5 H 2.625331 2.096708 1.095734 1.773245 0.000000 6 H 2.727947 2.152767 1.109088 1.783111 1.781500 7 C 2.432525 1.463958 2.408854 2.639577 3.358376 8 H 3.349222 2.070332 2.523233 2.272805 3.532075 9 H 2.697538 2.136242 2.757186 3.115493 3.757474 10 C 3.049299 2.504534 3.780553 3.994536 4.581355 11 H 4.054517 3.434924 4.550854 4.609686 5.456262 12 H 2.855713 2.865840 4.244214 4.690401 4.937456 13 H 3.379222 2.725896 4.014134 4.112383 4.664470 14 H 1.093637 2.106759 3.350981 4.182372 3.607195 15 H 1.109410 2.149444 2.734241 3.745898 3.068634 16 H 1.095434 2.093479 2.608440 3.601509 2.357414 6 7 8 9 10 6 H 0.000000 7 C 2.744407 0.000000 8 H 2.919381 1.097016 0.000000 9 H 2.631706 1.110462 1.766937 0.000000 10 C 4.221715 1.529440 2.147070 2.171091 0.000000 11 H 4.874135 2.164475 2.440095 2.514647 1.095857 12 H 4.585575 2.194955 3.077591 2.523789 1.095124 13 H 4.692755 2.168864 2.522492 3.083793 1.095174 14 H 3.750937 2.702162 3.712260 3.052897 2.720023 15 H 2.599736 2.751914 3.699192 2.546373 3.504335 16 H 3.031679 3.373259 4.153662 3.706544 4.013127 11 12 13 14 15 11 H 0.000000 12 H 1.764334 0.000000 13 H 1.777805 1.774128 0.000000 14 H 3.745265 2.224294 2.971584 0.000000 15 H 4.352999 3.196873 4.100176 1.782930 0.000000 16 H 5.059934 3.832957 4.149181 1.766703 1.782692 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 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 0.648883 1.379852 0.094866 2 7 0 0.454492 -0.003974 -0.316522 3 6 0 1.657086 -0.787362 -0.069634 4 1 0 1.518914 -1.807653 -0.444215 5 1 0 2.503815 -0.341714 -0.603563 6 1 0 1.928769 -0.851175 1.003768 7 6 0 -0.716183 -0.622193 0.308377 8 1 0 -0.698017 -1.686142 0.041679 9 1 0 -0.655878 -0.576728 1.416268 10 6 0 -2.044975 -0.026201 -0.158840 11 1 0 -2.879638 -0.611824 0.242763 12 1 0 -2.181187 1.007058 0.177492 13 1 0 -2.105506 -0.040633 -1.252245 14 1 0 -0.217294 1.988159 -0.180346 15 1 0 0.813592 1.490116 1.186426 16 1 0 1.522116 1.793780 -0.420985 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0168390 3.5811311 2.7411343 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 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 **** 4 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 **** 5 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 **** 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 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 **** 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 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 **** 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 **** 14 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 **** 15 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 **** 16 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 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.8036290974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 97 RedAO= T EigKep= 5.04D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=12265991. 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) = -213.788585977 A.U. after 12 cycles NFock= 12 Conv=0.93D-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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31847 -10.20254 -10.19645 -10.19584 -10.17124 Alpha occ. eigenvalues -- -0.91237 -0.74489 -0.69814 -0.64231 -0.56951 Alpha occ. eigenvalues -- -0.47075 -0.46781 -0.44492 -0.41662 -0.39171 Alpha occ. eigenvalues -- -0.38302 -0.36304 -0.35379 -0.34318 -0.33439 Alpha occ. eigenvalues -- -0.20686 Alpha virt. eigenvalues -- 0.08601 0.12128 0.13515 0.14866 0.15433 Alpha virt. eigenvalues -- 0.16342 0.17301 0.17965 0.18692 0.18925 Alpha virt. eigenvalues -- 0.21589 0.22415 0.25451 0.26577 0.27038 Alpha virt. eigenvalues -- 0.50080 0.51562 0.52962 0.55448 0.56678 Alpha virt. eigenvalues -- 0.58081 0.63748 0.64785 0.65747 0.73253 Alpha virt. eigenvalues -- 0.77906 0.81662 0.82907 0.83622 0.84660 Alpha virt. eigenvalues -- 0.87974 0.89769 0.90322 0.91281 0.92586 Alpha virt. eigenvalues -- 0.93468 0.97000 0.97588 1.00117 1.00569 Alpha virt. eigenvalues -- 1.05007 1.09089 1.28669 1.37413 1.42465 Alpha virt. eigenvalues -- 1.43591 1.47336 1.60772 1.66223 1.79366 Alpha virt. eigenvalues -- 1.87609 1.92033 1.93301 1.97720 1.98903 Alpha virt. eigenvalues -- 2.01479 2.04961 2.11604 2.13963 2.19460 Alpha virt. eigenvalues -- 2.21874 2.24794 2.27835 2.31941 2.34585 Alpha virt. eigenvalues -- 2.45968 2.53613 2.62004 2.72388 2.80346 Alpha virt. eigenvalues -- 2.82756 4.01996 4.20203 4.26317 4.31277 Alpha virt. eigenvalues -- 4.45704 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31847 -10.20254 -10.19645 -10.19584 -10.17124 1 1 C 1S 0.00001 -0.00075 -0.00659 0.99292 0.00006 2 2S 0.00015 -0.00049 -0.00073 0.04974 0.00000 3 2PX -0.00004 0.00010 -0.00011 -0.00004 0.00008 4 2PY -0.00029 0.00002 0.00003 -0.00041 0.00003 5 2PZ -0.00010 -0.00011 -0.00005 -0.00004 0.00004 6 3S -0.00015 0.00194 0.00173 -0.01566 -0.00006 7 3PX 0.00010 -0.00091 0.00089 0.00000 -0.00007 8 3PY 0.00008 -0.00074 -0.00091 0.00049 0.00009 9 3PZ 0.00031 0.00061 0.00035 -0.00017 -0.00014 10 4XX -0.00003 -0.00008 -0.00003 -0.00904 -0.00003 11 4YY 0.00012 0.00001 0.00012 -0.00902 -0.00002 12 4ZZ 0.00000 -0.00011 -0.00005 -0.00909 -0.00006 13 4XY 0.00001 0.00008 -0.00006 -0.00001 -0.00005 14 4XZ 0.00001 -0.00001 -0.00001 0.00000 0.00001 15 4YZ 0.00003 -0.00001 0.00000 -0.00002 0.00001 16 2 N 1S 0.99274 -0.00010 -0.00007 -0.00007 -0.00001 17 2S 0.03473 -0.00004 0.00011 0.00011 -0.00005 18 2PX 0.00023 0.00009 -0.00009 -0.00001 0.00012 19 2PY 0.00001 0.00009 0.00007 -0.00012 -0.00006 20 2PZ 0.00111 -0.00001 0.00004 0.00002 -0.00001 21 3S 0.00320 0.00232 0.00104 0.00105 -0.00037 22 3PX -0.00017 -0.00120 0.00073 0.00008 -0.00060 23 3PY 0.00006 -0.00086 -0.00056 0.00095 0.00041 24 3PZ -0.00078 -0.00002 -0.00056 -0.00042 0.00007 25 4XX -0.00822 -0.00029 -0.00031 -0.00010 0.00000 26 4YY -0.00821 -0.00021 -0.00018 -0.00039 -0.00004 27 4ZZ -0.00817 -0.00015 0.00001 -0.00001 -0.00004 28 4XY 0.00000 -0.00014 0.00017 -0.00006 0.00004 29 4XZ 0.00001 0.00019 -0.00007 0.00000 -0.00003 30 4YZ 0.00000 0.00010 0.00006 -0.00015 -0.00002 31 3 C 1S 0.00000 -0.00061 0.99293 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94 95 V V V V V Eigenvalues -- 2.80346 2.82756 4.01996 4.20203 4.26317 1 1 C 1S -0.04575 0.02707 -0.12547 0.03251 0.34549 2 2S 0.01197 -0.01973 0.85537 -0.09887 -1.84008 3 2PX -0.04103 0.05060 -0.00986 -0.02367 -0.00292 4 2PY -0.33658 0.15157 -0.01269 0.00178 -0.08817 5 2PZ -0.12176 0.04996 -0.03482 0.01609 -0.00414 6 3S 1.10182 -0.63363 -0.62784 0.02723 -1.85738 7 3PX -0.10955 -0.01677 0.06384 0.11915 -0.13410 8 3PY -0.68592 0.29585 0.47489 -0.09241 0.04481 9 3PZ -0.09848 0.07283 0.05856 -0.05061 -0.11316 10 4XX -0.35898 0.16977 -0.51490 0.10245 1.27653 11 4YY 0.49948 -0.18934 -0.36081 0.04176 1.33567 12 4ZZ -0.12549 0.06719 -0.50107 0.12216 1.29201 13 4XY 0.17615 0.00091 0.04066 -0.02644 0.04329 14 4XZ 0.10388 0.06763 0.01133 0.00191 0.00181 15 4YZ 0.32684 -0.13907 0.13094 -0.04032 0.02318 16 2 N 1S -0.01159 0.00155 -0.47678 0.13617 0.01005 17 2S -0.01357 0.02585 0.55417 -0.13797 -0.01870 18 2PX -0.06938 -0.15934 -0.03169 -0.06596 0.04275 19 2PY -0.20180 0.04022 0.00200 -0.00788 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0.00000 -0.00001 0.00000 0.00000 0.00000 97 2S 0.00015 -0.00014 0.00007 -0.00001 0.00000 81 82 83 84 85 81 4YY 0.00146 82 4ZZ -0.00020 0.00174 83 4XY 0.00000 0.00000 0.00092 84 4XZ 0.00000 0.00000 0.00000 0.00059 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 86 11 H 1S -0.00021 -0.00066 0.00274 0.00133 0.00058 87 2S -0.00045 -0.00136 0.00057 0.00028 0.00013 88 12 H 1S 0.00585 -0.00083 0.00024 0.00004 0.00136 89 2S 0.00538 -0.00200 0.00007 0.00001 0.00028 90 13 H 1S -0.00087 0.00736 0.00000 0.00007 0.00000 91 2S -0.00243 0.00626 0.00000 0.00002 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21182 87 2S 0.10962 0.14649 88 12 H 1S -0.00043 -0.00637 0.21267 89 2S -0.00634 -0.01746 0.10795 0.14188 90 13 H 1S -0.00040 -0.00629 -0.00043 -0.00664 0.21037 91 2S -0.00566 -0.01418 -0.00639 -0.01878 0.10446 92 14 H 1S 0.00000 0.00001 -0.00002 0.00022 0.00000 93 2S -0.00001 -0.00015 0.00032 0.00249 0.00006 94 15 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 95 2S 0.00000 0.00005 0.00000 0.00002 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 2S 0.00000 0.00000 0.00000 -0.00009 0.00000 91 92 93 94 95 91 2S 0.14191 92 14 H 1S -0.00003 0.21502 93 2S -0.00017 0.10679 0.13857 94 15 H 1S 0.00000 -0.00050 -0.00768 0.21335 95 2S 0.00024 -0.00870 -0.02682 0.12244 0.20961 96 16 H 1S 0.00000 -0.00040 -0.00553 -0.00049 -0.00850 97 2S -0.00007 -0.00562 -0.01399 -0.00750 -0.02592 96 97 96 16 H 1S 0.21449 97 2S 0.10834 0.14163 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.68354 3 2PX 0.73430 4 2PY 0.65362 5 2PZ 0.71409 6 3S 0.58770 7 3PX 0.35215 8 3PY 0.20719 9 3PZ 0.33293 10 4XX 0.00487 11 4YY 0.00363 12 4ZZ 0.00622 13 4XY 0.01193 14 4XZ 0.00507 15 4YZ 0.01025 16 2 N 1S 1.99181 17 2S 0.77487 18 2PX 0.74728 19 2PY 0.73893 20 2PZ 1.00361 21 3S 0.87777 22 3PX 0.30164 23 3PY 0.28793 24 3PZ 0.62835 25 4XX 0.00193 26 4YY 0.00243 27 4ZZ -0.02352 28 4XY 0.01040 29 4XZ 0.00812 30 4YZ 0.00789 31 3 C 1S 1.99190 32 2S 0.68484 33 2PX 0.67142 34 2PY 0.70822 35 2PZ 0.71988 36 3S 0.58565 37 3PX 0.24288 38 3PY 0.30620 39 3PZ 0.33939 40 4XX 0.00330 41 4YY 0.00598 42 4ZZ 0.00508 43 4XY 0.01035 44 4XZ 0.01185 45 4YZ 0.00568 46 4 H 1S 0.53069 47 2S 0.32244 48 5 H 1S 0.53050 49 2S 0.32344 50 6 H 1S 0.52794 51 2S 0.35732 52 7 C 1S 1.99210 53 2S 0.68769 54 2PX 0.66471 55 2PY 0.70880 56 2PZ 0.70200 57 3S 0.54193 58 3PX 0.18602 59 3PY 0.28885 60 3PZ 0.29108 61 4XX 0.00088 62 4YY 0.00712 63 4ZZ 0.00848 64 4XY 0.00917 65 4XZ 0.01010 66 4YZ 0.00391 67 8 H 1S 0.53545 68 2S 0.32998 69 9 H 1S 0.53105 70 2S 0.36339 71 10 C 1S 1.99187 72 2S 0.67785 73 2PX 0.69786 74 2PY 0.71191 75 2PZ 0.71708 76 3S 0.63320 77 3PX 0.29728 78 3PY 0.34296 79 3PZ 0.35413 80 4XX -0.00078 81 4YY 0.00569 82 4ZZ 0.00709 83 4XY 0.00728 84 4XZ 0.00468 85 4YZ 0.00329 86 11 H 1S 0.52635 87 2S 0.33156 88 12 H 1S 0.52827 89 2S 0.32543 90 13 H 1S 0.52446 91 2S 0.31923 92 14 H 1S 0.53134 93 2S 0.31616 94 15 H 1S 0.52749 95 2S 0.35871 96 16 H 1S 0.53032 97 2S 0.32283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993181 0.329828 -0.062949 0.006325 -0.003386 -0.007694 2 N 0.329828 6.763478 0.334891 -0.038306 -0.038041 -0.049393 3 C -0.062949 0.334891 4.982172 0.379331 0.378613 0.345746 4 H 0.006325 -0.038306 0.379331 0.572328 -0.025085 -0.043086 5 H -0.003386 -0.038041 0.378613 -0.025085 0.575601 -0.043994 6 H -0.007694 -0.049393 0.345746 -0.043086 -0.043994 0.669535 7 C -0.055103 0.329147 -0.054392 -0.003896 0.006075 -0.009123 8 H 0.006738 -0.042757 -0.005402 0.007295 0.000237 -0.001789 9 H -0.010145 -0.053098 -0.005310 -0.001423 -0.000464 0.013045 10 C -0.004073 -0.055438 0.005446 0.000191 -0.000217 -0.000269 11 H 0.000050 0.003741 -0.000171 -0.000020 0.000002 0.000021 12 H 0.001477 -0.003430 -0.000021 0.000002 0.000007 -0.000010 13 H -0.000498 0.004430 0.000084 -0.000045 -0.000013 0.000044 14 H 0.381277 -0.038045 0.006157 -0.000229 0.000130 -0.000409 15 H 0.344742 -0.050238 -0.007354 -0.000393 -0.001677 0.014289 16 H 0.379601 -0.037328 -0.004223 0.000141 0.006150 -0.001648 7 8 9 10 11 12 1 C -0.055103 0.006738 -0.010145 -0.004073 0.000050 0.001477 2 N 0.329147 -0.042757 -0.053098 -0.055438 0.003741 -0.003430 3 C -0.054392 -0.005402 -0.005310 0.005446 -0.000171 -0.000021 4 H -0.003896 0.007295 -0.001423 0.000191 -0.000020 0.000002 5 H 0.006075 0.000237 -0.000464 -0.000217 0.000002 0.000007 6 H -0.009123 -0.001789 0.013045 -0.000269 0.000021 -0.000010 7 C 4.885536 0.380848 0.345161 0.378458 -0.027281 -0.031776 8 H 0.380848 0.606253 -0.047998 -0.033414 -0.004014 0.004961 9 H 0.345161 -0.047998 0.690652 -0.052426 0.001656 -0.005590 10 C 0.378458 -0.033414 -0.052426 5.100291 0.363600 0.377498 11 H -0.027281 -0.004014 0.001656 0.363600 0.577563 -0.030593 12 H -0.031776 0.004961 -0.005590 0.377498 -0.030593 0.570446 13 H -0.033429 -0.005030 0.006389 0.369314 -0.026529 -0.032253 14 H -0.003794 0.000063 -0.001587 0.003285 -0.000151 0.003021 15 H -0.009884 -0.000333 0.015930 -0.000941 0.000046 0.000050 16 H 0.006284 -0.000232 -0.000359 0.000092 -0.000002 -0.000095 13 14 15 16 1 C -0.000498 0.381277 0.344742 0.379601 2 N 0.004430 -0.038045 -0.050238 -0.037328 3 C 0.000084 0.006157 -0.007354 -0.004223 4 H -0.000045 -0.000229 -0.000393 0.000141 5 H -0.000013 0.000130 -0.001677 0.006150 6 H 0.000044 -0.000409 0.014289 -0.001648 7 C -0.033429 -0.003794 -0.009884 0.006284 8 H -0.005030 0.000063 -0.000333 -0.000232 9 H 0.006389 -0.001587 0.015930 -0.000359 10 C 0.369314 0.003285 -0.000941 0.000092 11 H -0.026529 -0.000151 0.000046 -0.000002 12 H -0.032253 0.003021 0.000050 -0.000095 13 H 0.561202 -0.000144 0.000246 -0.000070 14 H -0.000144 0.567176 -0.043700 -0.025547 15 H 0.000246 -0.043700 0.667825 -0.042408 16 H -0.000070 -0.025547 -0.042408 0.572791 Mulliken charges: 1 1 C -0.299371 2 N -0.359439 3 C -0.292618 4 H 0.146871 5 H 0.146062 6 H 0.114736 7 C -0.102832 8 H 0.134575 9 H 0.105568 10 C -0.451396 11 H 0.142082 12 H 0.146305 13 H 0.156304 14 H 0.152499 15 H 0.113800 16 H 0.146853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113781 2 N -0.359439 3 C 0.115052 7 C 0.137312 10 C -0.006706 Electronic spatial extent (au): = 525.9441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0618 Y= -0.0264 Z= 0.5279 Tot= 0.5322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7770 YY= -32.5771 ZZ= -35.7271 XY= 0.1780 XZ= -0.2798 YZ= 0.0309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9168 YY= 1.1166 ZZ= -2.0334 XY= 0.1780 XZ= -0.2798 YZ= 0.0309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9542 YYY= -0.4014 ZZZ= -0.3729 XYY= 0.2489 XXY= -0.1211 XXZ= -1.6860 XZZ= -0.3078 YZZ= 0.0081 YYZ= -1.5709 XYZ= -0.1066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.3666 YYYY= -202.5923 ZZZZ= -76.3534 XXXY= 4.3574 XXXZ= -6.8288 YYYX= -1.2149 YYYZ= 0.5874 ZZZX= 1.4400 ZZZY= 0.1785 XXYY= -105.5892 XXZZ= -85.5727 YYZZ= -48.1300 XXYZ= -1.1086 YYXZ= -1.9953 ZZXY= 0.3305 N-N= 1.968036290974D+02 E-N=-8.881395625653D+02 KE= 2.116542258882D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.318469 21.960605 2 O -10.202539 15.886364 3 O -10.196453 15.883513 4 O -10.195842 15.883396 5 O -10.171244 15.882123 6 O -0.912371 1.726760 7 O -0.744892 1.393383 8 O -0.698137 1.399802 9 O -0.642311 1.415719 10 O -0.569507 1.398297 11 O -0.470750 1.102383 12 O -0.467810 0.984624 13 O -0.444923 1.152156 14 O -0.416619 1.014999 15 O -0.391709 1.108084 16 O -0.383024 1.033663 17 O -0.363040 1.151280 18 O -0.353794 1.194053 19 O -0.343177 1.402859 20 O -0.334395 1.203606 21 O -0.206865 1.649442 22 V 0.086008 0.918246 23 V 0.121282 0.997339 24 V 0.135154 0.954709 25 V 0.148656 0.974006 26 V 0.154327 1.233901 27 V 0.163420 1.143725 28 V 0.173010 1.117025 29 V 0.179651 1.010784 30 V 0.186920 1.020185 31 V 0.189250 1.472355 32 V 0.215893 1.056475 33 V 0.224151 1.209058 34 V 0.254513 1.578955 35 V 0.265765 1.490961 36 V 0.270376 1.533988 37 V 0.500803 1.925496 38 V 0.515618 1.701359 39 V 0.529625 1.798846 40 V 0.554477 1.916117 41 V 0.566778 1.817684 42 V 0.580810 2.442636 43 V 0.637482 1.981527 44 V 0.647846 2.695561 45 V 0.657466 2.073205 46 V 0.732526 2.086673 47 V 0.779064 2.331867 48 V 0.816625 2.779265 49 V 0.829069 2.790879 50 V 0.836219 2.478308 51 V 0.846597 2.415759 52 V 0.879741 2.512312 53 V 0.897689 2.572391 54 V 0.903219 2.509001 55 V 0.912806 2.498534 56 V 0.925864 2.562916 57 V 0.934684 2.217983 58 V 0.970004 2.698217 59 V 0.975876 2.605005 60 V 1.001166 2.652633 61 V 1.005689 2.498041 62 V 1.050068 2.438946 63 V 1.090887 2.416915 64 V 1.286691 2.350788 65 V 1.374134 2.394721 66 V 1.424653 2.573687 67 V 1.435908 2.620425 68 V 1.473360 2.477513 69 V 1.607717 2.650559 70 V 1.662235 2.856877 71 V 1.793657 3.035890 72 V 1.876094 3.139971 73 V 1.920332 3.231668 74 V 1.933005 3.314983 75 V 1.977204 3.338743 76 V 1.989028 3.365124 77 V 2.014790 3.459777 78 V 2.049613 3.491336 79 V 2.116039 3.432336 80 V 2.139626 3.495477 81 V 2.194602 3.659348 82 V 2.218742 3.592045 83 V 2.247940 3.615878 84 V 2.278355 3.655876 85 V 2.319408 3.672490 86 V 2.345850 3.712729 87 V 2.459680 3.935090 88 V 2.536134 4.050848 89 V 2.620042 3.983119 90 V 2.723875 4.323823 91 V 2.803459 4.419433 92 V 2.827560 4.524988 93 V 4.019957 10.369140 94 V 4.202029 10.255242 95 V 4.263174 10.270804 96 V 4.312773 10.187410 97 V 4.457042 10.306534 Total kinetic energy from orbitals= 2.116542258882D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/226470/Gau-27649.EIn" output file "/scratch/webmo-13362/226470/Gau-27649.EOu" message file "/scratch/webmo-13362/226470/Gau-27649.EMs" fchk file "/scratch/webmo-13362/226470/Gau-27649.EFC" mat. el file "/scratch/webmo-13362/226470/Gau-27649.EUF" Writing Wrt12E file "/scratch/webmo-13362/226470/Gau-27649.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4753 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C4H11N ethyldimethylamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19581 2 C 1 s Val( 2s) 1.08691 -0.17717 3 C 1 s Ryd( 3s) 0.00108 1.25060 4 C 1 s Ryd( 4s) 0.00004 4.25900 5 C 1 px Val( 2p) 1.23692 -0.08167 6 C 1 px Ryd( 3p) 0.00280 0.73527 7 C 1 py Val( 2p) 0.93874 -0.03578 8 C 1 py Ryd( 3p) 0.00174 0.60725 9 C 1 pz Val( 2p) 1.20156 -0.07353 10 C 1 pz Ryd( 3p) 0.00201 0.65400 11 C 1 dxy Ryd( 3d) 0.00127 2.13069 12 C 1 dxz Ryd( 3d) 0.00076 1.99324 13 C 1 dyz Ryd( 3d) 0.00106 1.96543 14 C 1 dx2y2 Ryd( 3d) 0.00103 2.09279 15 C 1 dz2 Ryd( 3d) 0.00162 2.16335 16 N 2 s Cor( 1s) 2.00000 -14.31844 17 N 2 s Val( 2s) 1.28558 -0.39244 18 N 2 s Ryd( 3s) 0.00090 1.68657 19 N 2 s Ryd( 4s) 0.00003 3.86979 20 N 2 px Val( 2p) 1.23357 -0.14710 21 N 2 px Ryd( 3p) 0.00130 1.04321 22 N 2 py Val( 2p) 1.21749 -0.14461 23 N 2 py Ryd( 3p) 0.00124 1.06768 24 N 2 pz Val( 2p) 1.74972 -0.19740 25 N 2 pz Ryd( 3p) 0.00611 0.93674 26 N 2 dxy Ryd( 3d) 0.00076 2.29138 27 N 2 dxz Ryd( 3d) 0.00152 2.10399 28 N 2 dyz Ryd( 3d) 0.00139 2.08314 29 N 2 dx2y2 Ryd( 3d) 0.00069 2.25818 30 N 2 dz2 Ryd( 3d) 0.00161 2.09897 31 C 3 s Cor( 1s) 1.99999 -10.19642 32 C 3 s Val( 2s) 1.08851 -0.17856 33 C 3 s Ryd( 3s) 0.00102 1.25994 34 C 3 s Ryd( 4s) 0.00004 4.25845 35 C 3 px Val( 2p) 1.00941 -0.04696 36 C 3 px Ryd( 3p) 0.00198 0.63305 37 C 3 py Val( 2p) 1.14355 -0.06826 38 C 3 py Ryd( 3p) 0.00256 0.69111 39 C 3 pz Val( 2p) 1.21884 -0.07666 40 C 3 pz Ryd( 3p) 0.00189 0.66419 41 C 3 dxy Ryd( 3d) 0.00113 2.12547 42 C 3 dxz Ryd( 3d) 0.00134 2.02245 43 C 3 dyz Ryd( 3d) 0.00075 1.95697 44 C 3 dx2y2 Ryd( 3d) 0.00114 2.10762 45 C 3 dz2 Ryd( 3d) 0.00139 2.13697 46 H 4 s Val( 1s) 0.77352 0.10157 47 H 4 s Ryd( 2s) 0.00083 0.66526 48 H 5 s Val( 1s) 0.77269 0.10175 49 H 5 s Ryd( 2s) 0.00088 0.65980 50 H 6 s Val( 1s) 0.80775 0.07852 51 H 6 s Ryd( 2s) 0.00365 0.68327 52 C 7 s Cor( 1s) 1.99999 -10.20250 53 C 7 s Val( 2s) 1.02112 -0.15409 54 C 7 s Ryd( 3s) 0.00177 1.35590 55 C 7 s Ryd( 4s) 0.00005 4.33618 56 C 7 px Val( 2p) 0.92529 -0.02538 57 C 7 px Ryd( 3p) 0.00160 0.69336 58 C 7 py Val( 2p) 1.14615 -0.06744 59 C 7 py Ryd( 3p) 0.00294 0.76026 60 C 7 pz Val( 2p) 1.15292 -0.06291 61 C 7 pz Ryd( 3p) 0.00301 0.73155 62 C 7 dxy Ryd( 3d) 0.00082 2.11602 63 C 7 dxz Ryd( 3d) 0.00094 2.08135 64 C 7 dyz Ryd( 3d) 0.00048 1.97086 65 C 7 dx2y2 Ryd( 3d) 0.00140 2.20576 66 C 7 dz2 Ryd( 3d) 0.00199 2.20932 67 H 8 s Val( 1s) 0.76920 0.10465 68 H 8 s Ryd( 2s) 0.00138 0.67525 69 H 9 s Val( 1s) 0.80250 0.08401 70 H 9 s Ryd( 2s) 0.00413 0.68613 71 C 10 s Cor( 1s) 1.99999 -10.17121 72 C 10 s Val( 2s) 1.11093 -0.18078 73 C 10 s Ryd( 3s) 0.00036 1.26796 74 C 10 s Ryd( 4s) 0.00003 4.25592 75 C 10 px Val( 2p) 1.12120 -0.05516 76 C 10 px Ryd( 3p) 0.00132 0.61433 77 C 10 py Val( 2p) 1.21684 -0.06984 78 C 10 py Ryd( 3p) 0.00130 0.64566 79 C 10 pz Val( 2p) 1.23177 -0.07150 80 C 10 pz Ryd( 3p) 0.00125 0.65360 81 C 10 dxy Ryd( 3d) 0.00079 2.08569 82 C 10 dxz Ryd( 3d) 0.00050 1.95610 83 C 10 dyz Ryd( 3d) 0.00050 1.91894 84 C 10 dx2y2 Ryd( 3d) 0.00090 2.08692 85 C 10 dz2 Ryd( 3d) 0.00142 2.19388 86 H 11 s Val( 1s) 0.76356 0.10367 87 H 11 s Ryd( 2s) 0.00079 0.66202 88 H 12 s Val( 1s) 0.77390 0.10269 89 H 12 s Ryd( 2s) 0.00076 0.70591 90 H 13 s Val( 1s) 0.76214 0.11200 91 H 13 s Ryd( 2s) 0.00163 0.66895 92 H 14 s Val( 1s) 0.77254 0.10623 93 H 14 s Ryd( 2s) 0.00072 0.70050 94 H 15 s Val( 1s) 0.80858 0.07743 95 H 15 s Ryd( 2s) 0.00372 0.68516 96 H 16 s Val( 1s) 0.77170 0.10154 97 H 16 s Ryd( 2s) 0.00085 0.66217 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47753 1.99999 4.46412 0.01342 6.47753 N 2 -0.50190 2.00000 5.48636 0.01554 7.50190 C 3 -0.47356 1.99999 4.46031 0.01325 6.47356 H 4 0.22565 0.00000 0.77352 0.00083 0.77435 H 5 0.22643 0.00000 0.77269 0.00088 0.77357 H 6 0.18860 0.00000 0.80775 0.00365 0.81140 C 7 -0.26049 1.99999 4.24548 0.01501 6.26049 H 8 0.22942 0.00000 0.76920 0.00138 0.77058 H 9 0.19337 0.00000 0.80250 0.00413 0.80663 C 10 -0.68909 1.99999 4.68073 0.00837 6.68909 H 11 0.23565 0.00000 0.76356 0.00079 0.76435 H 12 0.22533 0.00000 0.77390 0.00076 0.77467 H 13 0.23623 0.00000 0.76214 0.00163 0.76377 H 14 0.22673 0.00000 0.77254 0.00072 0.77327 H 15 0.18770 0.00000 0.80858 0.00372 0.81230 H 16 0.22745 0.00000 0.77170 0.00085 0.77255 ==================================================================== * Total * 0.00000 9.99998 31.91509 0.08494 42.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 31.91509 ( 99.7346% of 32) Natural Minimal Basis 41.91506 ( 99.7978% of 42) Natural Rydberg Basis 0.08494 ( 0.2022% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.38)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.29)2p( 4.20)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.81) C 7 [core]2s( 1.02)2p( 3.22)3p( 0.01)3d( 0.01) H 8 1s( 0.77) H 9 1s( 0.80) C 10 [core]2s( 1.11)2p( 3.57) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.76) H 14 1s( 0.77) H 15 1s( 0.81) H 16 1s( 0.77) 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 41.64487 0.35513 5 15 0 1 1 0 2 2 1.87 41.71802 0.28198 5 15 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 31.71804 ( 99.119% of 32) ================== ============================= Total Lewis 41.71802 ( 99.329% of 42) ----------------------------------------------------- Valence non-Lewis 0.22816 ( 0.543% of 42) Rydberg non-Lewis 0.05382 ( 0.128% of 42) ================== ============================= Total non-Lewis 0.28198 ( 0.671% of 42) ------------------------------------------------------- (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 3 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 7 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. (1.99999) CR ( 1) C 10 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 6. (1.87736) LP ( 1) N 2 s( 15.96%)p 5.26( 83.97%)d 0.00( 0.07%) 0.0000 0.3995 0.0023 -0.0027 -0.1451 0.0061 0.0007 0.0004 -0.9046 0.0205 0.0001 -0.0077 0.0000 -0.0005 -0.0247 7. (1.98605) BD ( 1) C 1- N 2 ( 39.69%) 0.6300* C 1 s( 25.27%)p 2.95( 74.60%)d 0.01( 0.13%) 0.0000 0.5022 -0.0220 -0.0034 -0.1192 -0.0053 -0.8241 -0.0226 -0.2262 -0.0307 0.0081 0.0019 0.0161 -0.0272 -0.0148 ( 60.31%) 0.7766* N 2 s( 27.69%)p 2.61( 72.21%)d 0.00( 0.10%) 0.0000 0.5262 -0.0031 0.0010 0.1031 -0.0004 0.8149 0.0182 0.2163 -0.0159 0.0069 0.0025 0.0260 -0.0139 -0.0088 8. (1.99092) BD ( 1) C 1- H 14 ( 61.48%) 0.7841* C 1 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 0.5007 0.0009 0.0008 -0.6961 0.0158 0.4648 0.0058 -0.2177 0.0000 -0.0221 0.0105 -0.0078 0.0101 -0.0123 ( 38.52%) 0.6206* H 14 s(100.00%) 1.0000 0.0009 9. (1.99637) BD ( 1) C 1- H 15 ( 60.47%) 0.7776* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.09%) 0.0000 0.4994 0.0105 0.0007 0.1252 0.0019 0.0504 0.0194 0.8550 -0.0034 0.0006 0.0076 0.0045 0.0012 0.0291 ( 39.53%) 0.6287* H 15 s(100.00%) 1.0000 0.0095 10. (1.99063) BD ( 1) C 1- H 16 ( 61.49%) 0.7841* C 1 s( 24.74%)p 3.04( 75.17%)d 0.00( 0.09%) 0.0000 0.4974 0.0015 0.0009 0.6956 -0.0136 0.3144 0.0084 -0.4107 0.0043 0.0141 -0.0203 -0.0094 0.0142 -0.0049 ( 38.51%) 0.6206* H 16 s(100.00%) 1.0000 0.0014 11. (1.98580) BD ( 1) N 2- C 3 ( 60.40%) 0.7772* N 2 s( 27.80%)p 2.59( 72.10%)d 0.00( 0.10%) 0.0000 0.5273 -0.0022 0.0013 0.7026 0.0108 -0.4609 -0.0085 0.1196 -0.0199 -0.0158 0.0184 -0.0129 0.0088 -0.0139 ( 39.60%) 0.6292* C 3 s( 25.40%)p 2.93( 74.47%)d 0.01( 0.13%) 0.0000 0.5035 -0.0220 -0.0034 -0.7141 -0.0222 0.4661 0.0138 -0.1269 -0.0284 -0.0273 0.0076 -0.0053 0.0119 -0.0174 12. (1.98352) BD ( 1) N 2- C 7 ( 60.51%) 0.7779* N 2 s( 28.46%)p 2.51( 71.44%)d 0.00( 0.10%) 0.0000 0.5335 -0.0001 0.0010 -0.6877 -0.0112 -0.3488 -0.0085 0.3456 -0.0114 0.0092 -0.0262 -0.0130 0.0049 -0.0013 ( 39.49%) 0.6284* C 7 s( 24.39%)p 3.09( 75.49%)d 0.01( 0.12%) 0.0000 0.4934 -0.0221 -0.0015 0.6867 0.0166 0.3914 0.0027 -0.3594 -0.0262 0.0208 -0.0207 -0.0109 0.0135 -0.0091 13. (1.99081) BD ( 1) C 3- H 4 ( 61.43%) 0.7838* C 3 s( 24.81%)p 3.03( 75.10%)d 0.00( 0.09%) 0.0000 0.4981 0.0014 0.0009 -0.1223 0.0152 -0.8048 0.0081 -0.2966 -0.0003 0.0082 0.0021 0.0168 -0.0217 -0.0097 ( 38.57%) 0.6211* H 4 s(100.00%) 1.0000 0.0014 14. (1.99096) BD ( 1) C 3- H 5 ( 61.47%) 0.7840* C 3 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 0.4978 0.0010 0.0009 0.6626 -0.0024 0.3632 -0.0162 -0.4243 0.0028 0.0175 -0.0198 -0.0107 0.0095 -0.0043 ( 38.53%) 0.6207* H 5 s(100.00%) 1.0000 0.0015 15. (1.99654) BD ( 1) C 3- H 6 ( 60.51%) 0.7779* C 3 s( 25.04%)p 2.99( 74.87%)d 0.00( 0.09%) 0.0000 0.5003 0.0105 0.0008 0.1819 0.0158 -0.0297 -0.0110 0.8452 -0.0059 0.0000 0.0121 -0.0027 0.0011 0.0277 ( 39.49%) 0.6284* H 6 s(100.00%) 1.0000 0.0094 16. (1.98152) BD ( 1) C 7- H 8 ( 61.61%) 0.7849* C 7 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) 0.0000 0.4846 0.0089 0.0014 0.0211 -0.0044 -0.8460 0.0128 -0.2184 0.0125 -0.0020 0.0003 0.0137 -0.0247 -0.0125 ( 38.39%) 0.6196* H 8 s(100.00%) 1.0000 0.0025 17. (1.98809) BD ( 1) C 7- H 9 ( 60.75%) 0.7794* C 7 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 0.4890 0.0165 0.0013 0.0705 -0.0060 0.0576 -0.0158 0.8666 -0.0073 -0.0006 0.0028 0.0025 -0.0004 0.0305 ( 39.25%) 0.6265* H 9 s(100.00%) 0.9999 0.0104 18. (1.99117) BD ( 1) C 7- C 10 ( 50.23%) 0.7087* C 7 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5315 -0.0145 -0.0017 -0.7220 -0.0088 0.3542 -0.0086 -0.2643 -0.0001 -0.0144 0.0115 -0.0045 0.0097 -0.0084 ( 49.77%) 0.7055* C 10 s( 28.41%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 0.5329 -0.0120 -0.0025 0.7390 0.0039 -0.3172 -0.0086 0.2616 0.0074 -0.0127 0.0112 -0.0048 0.0126 -0.0083 19. (1.98714) BD ( 1) C 10- H 11 ( 61.70%) 0.7855* C 10 s( 23.68%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 0.4866 0.0024 0.0008 -0.6642 -0.0046 -0.4685 0.0104 0.3186 -0.0078 0.0203 -0.0147 -0.0113 0.0061 -0.0083 ( 38.30%) 0.6189* H 11 s(100.00%) 1.0000 0.0001 20. (1.99070) BD ( 1) C 10- H 12 ( 61.37%) 0.7834* C 10 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 0.4894 0.0033 0.0007 -0.0940 -0.0149 0.8236 -0.0021 0.2686 -0.0056 -0.0049 -0.0015 0.0157 -0.0220 -0.0105 ( 38.63%) 0.6215* H 12 s(100.00%) 1.0000 0.0008 21. (1.99045) BD ( 1) C 10- H 13 ( 61.97%) 0.7872* C 10 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 0.4894 0.0042 0.0007 -0.0500 -0.0117 -0.0127 0.0049 -0.8699 0.0033 -0.0002 0.0020 0.0012 0.0004 0.0287 ( 38.03%) 0.6167* H 13 s(100.00%) 1.0000 0.0021 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01325) BD*( 1) C 1- N 2 ( 60.31%) 0.7766* C 1 s( 25.27%)p 2.95( 74.60%)d 0.01( 0.13%) 0.0000 0.5022 -0.0220 -0.0034 -0.1192 -0.0053 -0.8241 -0.0226 -0.2262 -0.0307 0.0081 0.0019 0.0161 -0.0272 -0.0148 ( 39.69%) -0.6300* N 2 s( 27.69%)p 2.61( 72.21%)d 0.00( 0.10%) 0.0000 0.5262 -0.0031 0.0010 0.1031 -0.0004 0.8149 0.0182 0.2163 -0.0159 0.0069 0.0025 0.0260 -0.0139 -0.0088 23. (0.00925) BD*( 1) C 1- H 14 ( 38.52%) 0.6206* C 1 s( 25.07%)p 2.98( 74.84%)d 0.00( 0.09%) 0.0000 -0.5007 -0.0009 -0.0008 0.6961 -0.0158 -0.4648 -0.0058 0.2177 0.0000 0.0221 -0.0105 0.0078 -0.0101 0.0123 ( 61.48%) -0.7841* H 14 s(100.00%) -1.0000 -0.0009 24. (0.03193) BD*( 1) C 1- H 15 ( 39.53%) 0.6287* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.09%) 0.0000 -0.4994 -0.0105 -0.0007 -0.1252 -0.0019 -0.0504 -0.0194 -0.8550 0.0034 -0.0006 -0.0076 -0.0045 -0.0012 -0.0291 ( 60.47%) -0.7776* H 15 s(100.00%) -1.0000 -0.0095 25. (0.00825) BD*( 1) C 1- H 16 ( 38.51%) 0.6206* C 1 s( 24.74%)p 3.04( 75.17%)d 0.00( 0.09%) 0.0000 -0.4974 -0.0015 -0.0009 -0.6956 0.0136 -0.3144 -0.0084 0.4107 -0.0043 -0.0141 0.0203 0.0094 -0.0142 0.0049 ( 61.49%) -0.7841* H 16 s(100.00%) -1.0000 -0.0014 26. (0.01059) BD*( 1) N 2- C 3 ( 39.60%) 0.6292* N 2 s( 27.80%)p 2.59( 72.10%)d 0.00( 0.10%) 0.0000 -0.5273 0.0022 -0.0013 -0.7026 -0.0108 0.4609 0.0085 -0.1196 0.0199 0.0158 -0.0184 0.0129 -0.0088 0.0139 ( 60.40%) -0.7772* C 3 s( 25.40%)p 2.93( 74.47%)d 0.01( 0.13%) 0.0000 -0.5035 0.0220 0.0034 0.7141 0.0222 -0.4661 -0.0138 0.1269 0.0284 0.0273 -0.0076 0.0053 -0.0119 0.0174 27. (0.02365) BD*( 1) N 2- C 7 ( 39.49%) 0.6284* N 2 s( 28.46%)p 2.51( 71.44%)d 0.00( 0.10%) 0.0000 -0.5335 0.0001 -0.0010 0.6877 0.0112 0.3488 0.0085 -0.3456 0.0114 -0.0092 0.0262 0.0130 -0.0049 0.0013 ( 60.51%) -0.7779* C 7 s( 24.39%)p 3.09( 75.49%)d 0.01( 0.12%) 0.0000 -0.4934 0.0221 0.0015 -0.6867 -0.0166 -0.3914 -0.0027 0.3594 0.0262 -0.0208 0.0207 0.0109 -0.0135 0.0091 28. (0.00913) BD*( 1) C 3- H 4 ( 38.57%) 0.6211* C 3 s( 24.81%)p 3.03( 75.10%)d 0.00( 0.09%) 0.0000 -0.4981 -0.0014 -0.0009 0.1223 -0.0152 0.8048 -0.0081 0.2966 0.0003 -0.0082 -0.0021 -0.0168 0.0217 0.0097 ( 61.43%) -0.7838* H 4 s(100.00%) -1.0000 -0.0014 29. (0.00897) BD*( 1) C 3- H 5 ( 38.53%) 0.6207* C 3 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 -0.4978 -0.0010 -0.0009 -0.6626 0.0024 -0.3632 0.0162 0.4243 -0.0028 -0.0175 0.0198 0.0107 -0.0095 0.0043 ( 61.47%) -0.7840* H 5 s(100.00%) -1.0000 -0.0015 30. (0.03186) BD*( 1) C 3- H 6 ( 39.49%) 0.6284* C 3 s( 25.04%)p 2.99( 74.87%)d 0.00( 0.09%) 0.0000 -0.5003 -0.0105 -0.0008 -0.1819 -0.0158 0.0297 0.0110 -0.8452 0.0059 0.0000 -0.0121 0.0027 -0.0011 -0.0277 ( 60.51%) -0.7779* H 6 s(100.00%) -1.0000 -0.0094 31. (0.01387) BD*( 1) C 7- H 8 ( 38.39%) 0.6196* C 7 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) 0.0000 -0.4846 -0.0089 -0.0014 -0.0211 0.0044 0.8460 -0.0128 0.2184 -0.0125 0.0020 -0.0003 -0.0137 0.0247 0.0125 ( 61.61%) -0.7849* H 8 s(100.00%) -1.0000 -0.0025 32. (0.03644) BD*( 1) C 7- H 9 ( 39.25%) 0.6265* C 7 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0165 -0.0013 -0.0705 0.0060 -0.0576 0.0158 -0.8666 0.0073 0.0006 -0.0028 -0.0025 0.0004 -0.0305 ( 60.75%) -0.7794* H 9 s(100.00%) -0.9999 -0.0104 33. (0.01066) BD*( 1) C 7- C 10 ( 49.77%) 0.7055* C 7 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 -0.5315 0.0145 0.0017 0.7220 0.0088 -0.3542 0.0086 0.2643 0.0001 0.0144 -0.0115 0.0045 -0.0097 0.0084 ( 50.23%) -0.7087* C 10 s( 28.41%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 -0.5329 0.0120 0.0025 -0.7390 -0.0039 0.3172 0.0086 -0.2616 -0.0074 0.0127 -0.0112 0.0048 -0.0126 0.0083 34. (0.00405) BD*( 1) C 10- H 11 ( 38.30%) 0.6189* C 10 s( 23.68%)p 3.22( 76.24%)d 0.00( 0.09%) 0.0000 -0.4866 -0.0024 -0.0008 0.6642 0.0046 0.4685 -0.0104 -0.3186 0.0078 -0.0203 0.0147 0.0113 -0.0061 0.0083 ( 61.70%) -0.7855* H 11 s(100.00%) -1.0000 -0.0001 35. (0.00802) BD*( 1) C 10- H 12 ( 38.63%) 0.6215* C 10 s( 23.95%)p 3.17( 75.96%)d 0.00( 0.09%) 0.0000 -0.4894 -0.0033 -0.0007 0.0940 0.0149 -0.8236 0.0021 -0.2686 0.0056 0.0049 0.0015 -0.0157 0.0220 0.0105 ( 61.37%) -0.7834* H 12 s(100.00%) -1.0000 -0.0008 36. (0.00825) BD*( 1) C 10- H 13 ( 38.03%) 0.6167* C 10 s( 23.96%)p 3.17( 75.96%)d 0.00( 0.08%) 0.0000 -0.4894 -0.0042 -0.0007 0.0500 0.0117 0.0127 -0.0049 0.8699 -0.0033 0.0002 -0.0020 -0.0012 -0.0004 -0.0287 ( 61.97%) -0.7872* H 13 s(100.00%) -1.0000 -0.0021 37. (0.00276) RY ( 1) C 1 s( 0.03%)p99.99( 86.33%)d99.99( 13.64%) 0.0000 0.0010 0.0153 -0.0057 -0.0292 -0.9137 0.0019 0.1036 0.0037 0.1299 0.3591 -0.0212 -0.0560 0.0626 0.0008 38. (0.00245) RY ( 2) C 1 s( 19.19%)p 2.70( 51.90%)d 1.51( 28.92%) 0.0000 -0.0087 0.4371 -0.0271 -0.0044 0.0031 -0.0013 0.5159 -0.0268 -0.5021 0.0879 0.1123 0.4228 0.0323 0.2983 39. (0.00090) RY ( 3) C 1 s( 2.55%)p29.05( 74.18%)d 9.11( 23.26%) 0.0000 0.0099 -0.0483 0.1520 -0.0070 0.1624 -0.0291 0.3257 -0.0199 0.7798 0.0690 0.0872 0.3311 0.1625 0.2903 40. (0.00050) RY ( 4) C 1 s( 30.75%)p 0.84( 25.90%)d 1.41( 43.35%) 0.0000 0.0041 0.5440 -0.1073 -0.0043 0.1270 -0.0325 0.4294 -0.0002 0.2397 0.0213 -0.1207 -0.5390 -0.1400 -0.3292 41. (0.00005) RY ( 5) C 1 s( 2.16%)p 5.54( 11.94%)d39.85( 85.90%) 42. (0.00003) RY ( 6) C 1 s( 11.02%)p 1.59( 17.56%)d 6.48( 71.42%) 43. (0.00001) RY ( 7) C 1 s( 0.32%)p 4.83( 1.57%)d99.99( 98.11%) 44. (0.00001) RY ( 8) C 1 s( 21.15%)p 0.48( 10.11%)d 3.25( 68.74%) 45. (0.00000) RY ( 9) C 1 s( 20.62%)p 0.93( 19.08%)d 2.92( 60.30%) 46. (0.00000) RY (10) C 1 s( 92.18%)p 0.02( 1.86%)d 0.06( 5.96%) 47. (0.00550) RY ( 1) N 2 s( 11.60%)p 7.39( 85.79%)d 0.22( 2.61%) 0.0000 0.0191 0.3400 -0.0062 0.0072 0.2207 0.0007 -0.0048 0.0254 0.8992 0.0023 0.0336 -0.0034 -0.0026 0.1579 48. (0.00097) RY ( 2) N 2 s( 0.16%)p99.99( 78.40%)d99.99( 21.44%) 0.0000 -0.0053 0.0393 0.0058 0.0015 0.6907 0.0048 -0.5239 -0.0002 -0.1803 0.3265 -0.2044 0.0193 -0.2563 -0.0030 49. (0.00068) RY ( 3) N 2 s( 0.02%)p99.99( 69.06%)d99.99( 30.92%) 0.0000 0.0035 0.0003 0.0130 -0.0021 -0.4818 -0.0006 -0.6672 0.0006 0.1157 -0.1374 0.2648 0.2669 -0.3811 -0.0613 50. (0.00032) RY ( 4) N 2 s( 26.07%)p 0.32( 8.45%)d 2.51( 65.48%) 0.0000 -0.0043 0.5094 0.0338 -0.0095 0.1530 0.0015 0.1120 -0.0012 -0.2201 -0.7069 -0.1696 -0.0510 -0.3517 -0.0123 51. (0.00030) RY ( 5) N 2 s( 27.43%)p 0.43( 11.75%)d 2.22( 60.82%) 0.0000 -0.0029 0.5197 0.0650 0.0023 -0.0778 0.0095 -0.2913 -0.0031 -0.1626 0.0164 -0.1021 0.3068 0.7077 -0.0503 52. (0.00025) RY ( 6) N 2 s( 30.07%)p 0.18( 5.50%)d 2.14( 64.43%) 0.0000 -0.0039 0.5421 0.0822 -0.0053 -0.1307 0.0016 0.1206 -0.0016 -0.1529 0.4588 0.4352 -0.3983 -0.1961 -0.2174 53. (0.00011) RY ( 7) N 2 s( 2.66%)p 6.33( 16.85%)d30.22( 80.49%) 0.0000 -0.0007 0.1500 0.0643 0.0052 -0.0173 -0.0415 0.4047 -0.0021 -0.0514 0.3036 -0.0676 0.7796 -0.3152 0.0306 54. (0.00005) RY ( 8) N 2 s( 2.07%)p 9.71( 20.12%)d37.58( 77.81%) 55. (0.00001) RY ( 9) N 2 s( 90.52%)p 0.01( 1.03%)d 0.09( 8.45%) 56. (0.00000) RY (10) N 2 s( 9.48%)p 0.35( 3.33%)d 9.19( 87.18%) 57. (0.00289) RY ( 1) C 3 s( 1.27%)p66.06( 84.19%)d11.40( 14.53%) 0.0000 -0.0007 0.1125 -0.0095 -0.0184 -0.4382 -0.0231 -0.8052 -0.0026 -0.0256 0.1176 0.0142 -0.0695 0.3530 0.0431 58. (0.00226) RY ( 2) C 3 s( 15.94%)p 3.22( 51.32%)d 2.05( 32.74%) 0.0000 -0.0095 0.3981 -0.0281 0.0011 0.3998 0.0043 -0.1171 -0.0271 -0.5822 -0.0652 0.4621 -0.2481 -0.0129 0.2188 59. (0.00086) RY ( 3) C 3 s( 4.64%)p13.27( 61.53%)d 7.30( 33.84%) 0.0000 0.0091 -0.1338 0.1685 -0.0233 0.3246 0.0134 -0.1556 -0.0171 0.6962 0.1186 0.4400 -0.2575 0.0062 0.2537 60. (0.00041) RY ( 4) C 3 s( 34.23%)p 1.09( 37.36%)d 0.83( 28.41%) 0.0000 0.0055 0.5792 -0.0822 -0.0303 0.4711 0.0224 -0.2619 -0.0018 0.2858 -0.0978 -0.4296 0.2607 -0.0613 -0.1351 61. (0.00003) RY ( 5) C 3 s( 15.26%)p 1.69( 25.73%)d 3.87( 59.02%) 62. (0.00003) RY ( 6) C 3 s( 0.01%)p 1.00( 8.17%)d11.23( 91.82%) 63. (0.00001) RY ( 7) C 3 s( 14.67%)p 0.25( 3.70%)d 5.57( 81.64%) 64. (0.00000) RY ( 8) C 3 s( 20.34%)p 0.84( 17.18%)d 3.07( 62.47%) 65. (0.00000) RY ( 9) C 3 s( 8.02%)p 1.16( 9.28%)d10.31( 82.70%) 66. (0.00000) RY (10) C 3 s( 85.59%)p 0.02( 1.97%)d 0.15( 12.44%) 67. (0.00083) RY ( 1) H 4 s(100.00%) -0.0014 1.0000 68. (0.00088) RY ( 1) H 5 s(100.00%) -0.0015 1.0000 69. (0.00372) RY ( 1) H 6 s(100.00%) -0.0094 1.0000 70. (0.00404) RY ( 1) C 7 s( 1.15%)p76.47( 88.27%)d 9.16( 10.58%) 0.0000 -0.0088 0.1051 -0.0204 -0.0083 0.1187 -0.0300 -0.7089 -0.0190 -0.6039 -0.0582 -0.0506 -0.0614 0.2125 0.2256 71. (0.00260) RY ( 2) C 7 s( 26.39%)p 2.05( 54.07%)d 0.74( 19.54%) 0.0000 -0.0004 0.5112 -0.0506 -0.0022 -0.5823 0.0136 0.2973 -0.0210 -0.3355 0.0847 -0.1372 -0.1448 -0.2536 0.2901 72. (0.00112) RY ( 3) C 7 s( 6.20%)p 9.14( 56.65%)d 5.99( 37.15%) 0.0000 0.0054 0.2327 0.0886 0.0104 -0.1012 0.0095 -0.3745 -0.0205 0.6445 -0.2011 -0.4704 -0.1105 0.0016 0.3123 73. (0.00075) RY ( 4) C 7 s( 1.27%)p36.14( 45.94%)d41.53( 52.79%) 0.0000 0.0011 -0.0053 0.1126 -0.0076 0.6056 0.0058 0.2736 -0.0086 -0.1327 -0.3444 -0.0262 -0.1386 -0.4199 0.4615 74. (0.00033) RY ( 5) C 7 s( 36.35%)p 0.08( 2.81%)d 1.67( 60.84%) 0.0000 0.0055 0.5810 -0.1612 0.0259 0.0728 0.0240 -0.1244 -0.0073 0.0774 -0.5224 0.3733 0.1746 -0.1282 -0.3863 75. (0.00023) RY ( 6) C 7 s( 1.92%)p 6.86( 13.17%)d44.22( 84.91%) 0.0000 0.0030 -0.0059 0.1384 0.0178 -0.1220 0.0055 -0.2259 -0.0227 0.2549 0.2700 0.7590 -0.1097 -0.1529 0.4057 76. (0.00007) RY ( 7) C 7 s( 19.60%)p 1.01( 19.70%)d 3.10( 60.69%) 77. (0.00002) RY ( 8) C 7 s( 17.28%)p 0.29( 4.94%)d 4.50( 77.78%) 78. (0.00001) RY ( 9) C 7 s( 24.45%)p 0.53( 13.03%)d 2.56( 62.52%) 79. (0.00000) RY (10) C 7 s( 65.29%)p 0.03( 1.88%)d 0.50( 32.83%) 80. (0.00139) RY ( 1) H 8 s(100.00%) -0.0025 1.0000 81. (0.00421) RY ( 1) H 9 s(100.00%) -0.0104 0.9999 82. (0.00197) RY ( 1) C 10 s( 2.02%)p45.51( 92.11%)d 2.90( 5.86%) 0.0000 -0.0067 0.1419 -0.0078 -0.0088 -0.6341 -0.0112 -0.4905 0.0098 0.5274 -0.0983 0.1136 -0.0457 -0.1295 0.1312 83. (0.00133) RY ( 2) C 10 s( 0.08%)p99.99( 81.10%)d99.99( 18.82%) 0.0000 0.0002 0.0280 -0.0078 0.0015 0.0409 0.0135 0.6520 0.0142 0.6196 0.1913 0.2034 -0.0772 0.2009 0.2528 84. (0.00018) RY ( 3) C 10 s( 67.40%)p 0.26( 17.63%)d 0.22( 14.97%) 0.0000 -0.0029 0.8059 -0.1569 0.0141 -0.2853 -0.0028 0.2316 -0.0021 -0.2027 -0.0471 -0.0852 0.0873 0.2763 -0.2371 85. (0.00013) RY ( 4) C 10 s( 21.17%)p 3.54( 74.86%)d 0.19( 3.97%) 0.0000 0.0107 0.3271 -0.3234 -0.0157 0.6759 0.0063 -0.3884 -0.0064 0.3750 -0.0672 0.0983 -0.0114 0.0562 -0.1492 86. (0.00006) RY ( 5) C 10 s( 1.86%)p 4.85( 9.00%)d47.98( 89.14%) 87. (0.00001) RY ( 6) C 10 s( 1.87%)p 2.87( 5.37%)d49.55( 92.76%) 88. (0.00001) RY ( 7) C 10 s( 13.11%)p 0.64( 8.44%)d 5.99( 78.45%) 89. (0.00000) RY ( 8) C 10 s( 15.40%)p 0.36( 5.59%)d 5.13( 79.01%) 90. (0.00000) RY ( 9) C 10 s( 21.19%)p 0.06( 1.24%)d 3.66( 77.57%) 91. (0.00000) RY (10) C 10 s( 55.90%)p 0.09( 4.97%)d 0.70( 39.13%) 92. (0.00079) RY ( 1) H 11 s(100.00%) -0.0001 1.0000 93. (0.00076) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 94. (0.00164) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 95. (0.00072) RY ( 1) H 14 s(100.00%) -0.0009 1.0000 96. (0.00379) RY ( 1) H 15 s(100.00%) -0.0095 1.0000 97. (0.00085) RY ( 1) H 16 s(100.00%) -0.0014 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 =============================================================================== 6. LP ( 1) N 2 -- -- 171.0 180.4 -- -- -- -- 7. BD ( 1) C 1- N 2 106.4 262.0 -- -- -- 74.7 82.6 1.3 9. BD ( 1) C 1- H 15 10.3 33.8 9.5 26.6 1.5 -- -- -- 11. BD ( 1) N 2- C 3 80.2 326.9 81.5 326.8 1.2 -- -- -- 12. BD ( 1) N 2- C 7 64.7 207.8 -- -- -- 115.4 29.1 1.1 15. BD ( 1) C 3- H 6 14.6 346.8 13.2 349.1 1.5 -- -- -- 17. BD ( 1) C 7- H 9 3.9 37.0 5.2 36.9 1.3 -- -- -- 18. BD ( 1) C 7- C 10 107.8 155.8 107.9 154.8 1.0 -- -- -- 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 6. LP ( 1) N 2 23. BD*( 1) C 1- H 14 1.24 0.71 0.026 6. LP ( 1) N 2 24. BD*( 1) C 1- H 15 8.43 0.67 0.067 6. LP ( 1) N 2 25. BD*( 1) C 1- H 16 1.06 0.70 0.024 6. LP ( 1) N 2 28. BD*( 1) C 3- H 4 1.16 0.70 0.026 6. LP ( 1) N 2 29. BD*( 1) C 3- H 5 1.17 0.70 0.026 6. LP ( 1) N 2 30. BD*( 1) C 3- H 6 8.50 0.67 0.068 6. LP ( 1) N 2 31. BD*( 1) C 7- H 8 0.59 0.70 0.018 6. LP ( 1) N 2 32. BD*( 1) C 7- H 9 7.98 0.68 0.066 6. LP ( 1) N 2 33. BD*( 1) C 7- C 10 1.69 0.64 0.029 6. LP ( 1) N 2 38. RY ( 2) C 1 1.20 1.51 0.038 6. LP ( 1) N 2 58. RY ( 2) C 3 1.20 1.56 0.039 6. LP ( 1) N 2 59. RY ( 3) C 3 0.53 1.43 0.025 6. LP ( 1) N 2 71. RY ( 2) C 7 0.67 1.45 0.028 6. LP ( 1) N 2 72. RY ( 3) C 7 0.80 1.44 0.030 7. BD ( 1) C 1- N 2 28. BD*( 1) C 3- H 4 1.54 1.06 0.036 7. BD ( 1) C 1- N 2 31. BD*( 1) C 7- H 8 1.30 1.06 0.033 7. BD ( 1) C 1- N 2 57. RY ( 1) C 3 1.21 1.58 0.039 7. BD ( 1) C 1- N 2 70. RY ( 1) C 7 1.91 1.67 0.050 8. BD ( 1) C 1- H 14 26. BD*( 1) N 2- C 3 2.71 0.85 0.043 9. BD ( 1) C 1- H 15 47. RY ( 1) N 2 0.56 1.37 0.025 10. BD ( 1) C 1- H 16 27. BD*( 1) N 2- C 7 3.04 0.84 0.045 11. BD ( 1) N 2- C 3 23. BD*( 1) C 1- H 14 1.64 1.07 0.037 11. BD ( 1) N 2- C 3 33. BD*( 1) C 7- C 10 2.05 1.00 0.040 11. BD ( 1) N 2- C 3 37. RY ( 1) C 1 0.95 1.56 0.034 11. BD ( 1) N 2- C 3 71. RY ( 2) C 7 1.14 1.81 0.040 12. BD ( 1) N 2- C 7 25. BD*( 1) C 1- H 16 1.41 1.06 0.034 12. BD ( 1) N 2- C 7 29. BD*( 1) C 3- H 5 1.37 1.06 0.034 12. BD ( 1) N 2- C 7 34. BD*( 1) C 10- H 11 0.95 1.06 0.028 12. BD ( 1) N 2- C 7 37. RY ( 1) C 1 0.80 1.56 0.032 12. BD ( 1) N 2- C 7 57. RY ( 1) C 3 0.68 1.58 0.029 12. BD ( 1) N 2- C 7 58. RY ( 2) C 3 0.53 1.92 0.029 12. BD ( 1) N 2- C 7 82. RY ( 1) C 10 0.74 1.43 0.029 13. BD ( 1) C 3- H 4 22. BD*( 1) C 1- N 2 2.82 0.85 0.044 14. BD ( 1) C 3- H 5 27. BD*( 1) N 2- C 7 2.81 0.84 0.043 15. BD ( 1) C 3- H 6 47. RY ( 1) N 2 0.55 1.37 0.024 16. BD ( 1) C 7- H 8 22. BD*( 1) C 1- N 2 3.32 0.84 0.047 16. BD ( 1) C 7- H 8 35. BD*( 1) C 10- H 12 2.82 0.92 0.046 16. BD ( 1) C 7- H 8 83. RY ( 2) C 10 0.65 1.42 0.027 17. BD ( 1) C 7- H 9 36. BD*( 1) C 10- H 13 2.56 0.92 0.043 17. BD ( 1) C 7- H 9 47. RY ( 1) N 2 0.61 1.36 0.026 18. BD ( 1) C 7- C 10 26. BD*( 1) N 2- C 3 1.93 0.89 0.037 18. BD ( 1) C 7- C 10 47. RY ( 1) N 2 0.70 1.42 0.028 19. BD ( 1) C 10- H 11 27. BD*( 1) N 2- C 7 3.84 0.83 0.050 20. BD ( 1) C 10- H 12 31. BD*( 1) C 7- H 8 2.15 0.92 0.040 20. BD ( 1) C 10- H 12 70. RY ( 1) C 7 0.51 1.53 0.025 21. BD ( 1) C 10- H 13 32. BD*( 1) C 7- H 9 2.52 0.89 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H11N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19581 2. CR ( 1) N 2 2.00000 -14.31844 3. CR ( 1) C 3 1.99999 -10.19642 4. CR ( 1) C 7 1.99999 -10.20250 5. CR ( 1) C 10 1.99999 -10.17121 6. LP ( 1) N 2 1.87736 -0.24053 30(v),24(v),32(v),33(v) 23(v),38(v),58(v),29(v) 28(v),25(v),72(v),71(v) 31(v),59(v) 7. BD ( 1) C 1- N 2 1.98605 -0.59831 70(v),28(v),31(v),57(v) 8. BD ( 1) C 1- H 14 1.99092 -0.46894 26(v) 9. BD ( 1) C 1- H 15 1.99637 -0.46413 47(v) 10. BD ( 1) C 1- H 16 1.99063 -0.46770 27(v) 11. BD ( 1) N 2- C 3 1.98580 -0.59820 33(v),23(v),71(v),37(v) 12. BD ( 1) N 2- C 7 1.98352 -0.59578 25(v),29(v),34(v),37(v) 82(v),57(v),58(v) 13. BD ( 1) C 3- H 4 1.99081 -0.46813 22(v) 14. BD ( 1) C 3- H 5 1.99096 -0.46797 27(v) 15. BD ( 1) C 3- H 6 1.99654 -0.46460 47(v) 16. BD ( 1) C 7- H 8 1.98152 -0.46024 22(v),35(v),83(v) 17. BD ( 1) C 7- H 9 1.98809 -0.45740 36(v),47(v) 18. BD ( 1) C 7- C 10 1.99117 -0.51188 26(v),47(v) 19. BD ( 1) C 10- H 11 1.98714 -0.45792 27(v) 20. BD ( 1) C 10- H 12 1.99070 -0.45967 31(v),70(v) 21. BD ( 1) C 10- H 13 1.99045 -0.45449 32(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- N 2 0.01325 0.37694 23. BD*( 1) C 1- H 14 0.00925 0.46859 24. BD*( 1) C 1- H 15 0.03193 0.43163 25. BD*( 1) C 1- H 16 0.00825 0.46117 26. BD*( 1) N 2- C 3 0.01059 0.37751 27. BD*( 1) N 2- C 7 0.02365 0.37573 28. BD*( 1) C 3- H 4 0.00913 0.46143 29. BD*( 1) C 3- H 5 0.00897 0.46129 30. BD*( 1) C 3- H 6 0.03186 0.43296 31. BD*( 1) C 7- H 8 0.01387 0.46139 32. BD*( 1) C 7- H 9 0.03644 0.43576 33. BD*( 1) C 7- C 10 0.01066 0.40004 34. BD*( 1) C 10- H 11 0.00405 0.46007 35. BD*( 1) C 10- H 12 0.00802 0.46022 36. BD*( 1) C 10- H 13 0.00825 0.46545 37. RY ( 1) C 1 0.00276 0.96484 38. RY ( 2) C 1 0.00245 1.27408 39. RY ( 3) C 1 0.00090 0.99505 40. RY ( 4) C 1 0.00050 1.44457 41. RY ( 5) C 1 0.00005 1.83618 42. RY ( 6) C 1 0.00003 1.77835 43. RY ( 7) C 1 0.00001 2.01613 44. RY ( 8) C 1 0.00001 1.75879 45. RY ( 9) C 1 0.00000 1.70030 46. RY (10) C 1 0.00000 4.05670 47. RY ( 1) N 2 0.00550 0.90460 48. RY ( 2) N 2 0.00097 1.48429 49. RY ( 3) N 2 0.00068 1.60318 50. RY ( 4) N 2 0.00032 1.98136 51. RY ( 5) N 2 0.00030 1.93412 52. RY ( 6) N 2 0.00025 1.99747 53. RY ( 7) N 2 0.00011 1.95437 54. RY ( 8) N 2 0.00005 1.86892 55. RY ( 9) N 2 0.00001 3.51953 56. RY (10) N 2 0.00000 2.18368 57. RY ( 1) C 3 0.00289 0.98028 58. RY ( 2) C 3 0.00226 1.32206 59. RY ( 3) C 3 0.00086 1.18687 60. RY ( 4) C 3 0.00041 1.22218 61. RY ( 5) C 3 0.00003 1.60381 62. RY ( 6) C 3 0.00003 1.84315 63. RY ( 7) C 3 0.00001 1.95631 64. RY ( 8) C 3 0.00000 1.87089 65. RY ( 9) C 3 0.00000 2.03394 66. RY (10) C 3 0.00000 3.81009 67. RY ( 1) H 4 0.00083 0.66444 68. RY ( 1) H 5 0.00088 0.65893 69. RY ( 1) H 6 0.00372 0.67800 70. RY ( 1) C 7 0.00404 1.07037 71. RY ( 2) C 7 0.00260 1.20833 72. RY ( 3) C 7 0.00112 1.19946 73. RY ( 4) C 7 0.00075 1.47644 74. RY ( 5) C 7 0.00033 1.99111 75. RY ( 6) C 7 0.00023 1.86913 76. RY ( 7) C 7 0.00007 1.70836 77. RY ( 8) C 7 0.00002 2.04620 78. RY ( 9) C 7 0.00001 2.35964 79. RY (10) C 7 0.00000 3.50593 80. RY ( 1) H 8 0.00139 0.67382 81. RY ( 1) H 9 0.00421 0.68030 82. RY ( 1) C 10 0.00197 0.83177 83. RY ( 2) C 10 0.00133 0.95988 84. RY ( 3) C 10 0.00018 1.39858 85. RY ( 4) C 10 0.00013 1.06332 86. RY ( 5) C 10 0.00006 1.95393 87. RY ( 6) C 10 0.00001 1.98797 88. RY ( 7) C 10 0.00001 1.80675 89. RY ( 8) C 10 0.00000 2.04627 90. RY ( 9) C 10 0.00000 2.53524 91. RY (10) C 10 0.00000 3.07748 92. RY ( 1) H 11 0.00079 0.66197 93. RY ( 1) H 12 0.00076 0.70542 94. RY ( 1) H 13 0.00164 0.66775 95. RY ( 1) H 14 0.00072 0.69996 96. RY ( 1) H 15 0.00379 0.67985 97. RY ( 1) H 16 0.00085 0.66138 ------------------------------- Total Lewis 41.71802 ( 99.3286%) Valence non-Lewis 0.22816 ( 0.5432%) Rydberg non-Lewis 0.05382 ( 0.1281%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2298878 words of 99959380 available 6 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 6 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.28198, f(w)=0.88735 converged after 45 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.28198 0.01509 0.88735 0.92182 0.92182 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. N 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 1 0 0 0 1 1 1 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.52 2 1.69 C 1- N 2, ( C 1- H 15), ( N 2), H 15 3 1.69 N 2- C 3, ( C 3- H 6), ( N 2), H 6 4 1.52 N 2- C 7, ( C 7- H 9), ( N 2), H 9 5 0.55 ( N 2- C 7), C 7- C 10, ( C 10- H 11), N 2 6 0.50 ( C 7- H 9), C 7- C 10, ( C 10- H 13), H 13 7 0.48 ( C 7- H 8), C 7- C 10, ( C 10- H 12), H 12 8 0.39 ( C 7- H 9), C 7- C 10, ( C 10- H 13), H 9 9 0.39 ( C 7- H 8), C 7- C 10, ( C 10- H 12), H 8 10 0.38 ( C 1- N 2), N 2- C 7, ( C 7- H 8), H 8 11 0.38 N 2- C 3, ( N 2- C 7), ( C 3- H 5), H 5 12 0.38 ( C 1- N 2), N 2- C 3, ( C 3- H 4), C 1 13 0.37 C 1- N 2, ( C 1- H 16), ( N 2- C 7), C 7 14 0.36 ( C 1- N 2), N 2- C 7, ( C 7- H 8), C 1 15 0.36 N 2- C 3, ( N 2- C 7), ( C 3- H 5), C 7 16 0.35 C 1- N 2, ( C 1- H 16), ( N 2- C 7), H 16 17 0.33 C 1- N 2, ( C 1- H 14), ( N 2- C 3), C 3 18 0.32 ( N 2- C 3), N 2- C 7, ( C 7- C 10), C 10 19 0.32 ( N 2- C 3), N 2- C 7, ( C 7- C 10), C 3 20 0.31 N 2- C 3, ( C 3- H 4), ( N 2), H 4 21 0.30 N 2- C 7, ( C 7- C 10), ( N 2), C 10 22 0.29 C 1- N 2, ( C 1- H 14), ( N 2- C 3), H 14 23 0.26 C 1- N 2, ( C 1- H 14), ( N 2), H 14 24 0.24 ( C 1- N 2), N 2- C 3, ( C 3- H 4), H 4 25 0.16 N 2- C 3, ( C 3- H 5), ( N 2), H 5 26 0.15 C 1- N 2, ( C 1- H 16), ( N 2), H 16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 1.0209 0.9448 1.0224 0.0000 0.0000 0.0000 1.0120 0.0000 0.0000 c 0.7832 --- 0.7822 0.0000 0.0000 0.0000 0.7741 0.0000 0.0000 i 0.2376 --- 0.2402 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 3. C t 0.0000 1.0224 0.0065 0.9908 0.9911 0.9831 0.0000 0.0000 0.0000 c 0.0000 0.7822 --- 0.7643 0.7638 0.7764 0.0000 0.0000 0.0000 i 0.0000 0.2402 --- 0.2264 0.2273 0.2067 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9908 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7643 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2264 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9911 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7638 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2273 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0169 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7764 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2067 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.0120 0.0000 0.0000 0.0000 0.0000 0.0073 0.9838 0.9758 c 0.0000 0.7741 0.0000 0.0000 0.0000 0.0000 --- 0.7553 0.7660 i 0.0000 0.2378 0.0000 0.0000 0.0000 0.0000 --- 0.2285 0.2099 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0077 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7553 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9758 0.0000 0.0191 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7660 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2099 0.0000 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0137 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9862 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9912 0.9831 0.9913 c 0.0000 0.0000 0.0000 0.0000 0.7635 0.7773 0.7635 i 0.0000 0.0000 0.0000 0.0000 0.2276 0.2058 0.2278 2. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 1.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0062 0.9945 0.9913 0.9911 0.0000 0.0000 0.0000 c --- 0.7618 0.7658 0.7539 0.0000 0.0000 0.0000 i --- 0.2327 0.2255 0.2372 0.0000 0.0000 0.0000 11. H t 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7618 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2327 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9913 0.0000 0.0048 0.0000 0.0000 0.0000 0.0000 c 0.7658 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2255 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.9911 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 c 0.7539 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2372 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9864 3.0876 0.8988 2. N 3.0552 2.3395 0.7157 3. C 3.9874 3.0867 0.9006 4. H 0.9908 0.7643 0.2264 5. H 0.9911 0.7638 0.2273 6. H 0.9831 0.7764 0.2067 7. C 3.9854 3.2816 0.7037 8. H 0.9838 0.7553 0.2285 9. H 0.9758 0.7660 0.2099 10. C 3.9906 3.2676 0.7229 11. H 0.9945 0.7618 0.2327 12. H 0.9913 0.7658 0.2255 13. H 0.9911 0.7539 0.2372 14. H 0.9912 0.7635 0.2276 15. H 0.9831 0.7773 0.2058 16. H 0.9913 0.7635 0.2278 $NRTSTR STR ! Wgt = 87.52% LONE 2 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 10 11 S 10 12 S 10 13 END END $END Maximum scratch memory used by NBO was 2594989 words (19.80 MB) Maximum scratch memory used by G09NBO was 56282 words (0.43 MB) Read Unf file /scratch/webmo-13362/226470/Gau-27649.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H11N ethyldimethylamine NAtoms= 16 NBasis= 97 NBsUse= 97 ICharg= 0 Multip= 1 NE= 42 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -213.788585977 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H11N1\BESSELMAN\26-Feb-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H11N ethyldimethylamine\\0,1\C\N,1,1.456709424\C,2,1.456325091,1,11 0.666972\H,3,1.095625918,2,109.805853,1,-176.2766125,0\H,3,1.095733689 ,2,109.6777812,1,-57.70411235,0\H,3,1.109087736,2,113.409839,1,62.8676 3767,0\C,2,1.463958144,1,112.788325,3,125.222818,0\H,7,1.097016303,2,1 07.0105754,1,-172.7027455,0\H,7,1.110462168,2,111.4168765,1,-56.850535 2,0\C,7,1.529439887,2,113.5656754,1,67.54117441,0\H,10,1.095856922,7,1 09.9704901,2,172.7640134,0\H,10,1.095124232,7,112.4520515,2,-67.764258 32,0\H,10,1.095174314,7,110.3573004,2,53.14081646,0\H,1,1.09363689,2,1 10.5874082,3,174.4485333,0\H,1,1.10940995,2,113.0848741,3,-64.2218285, 0\H,1,1.095433954,2,109.4113635,3,56.07776831,0\\Version=EM64L-G09RevD .01\State=1-A\HF=-213.788586\RMSD=9.278e-09\Dipole=0.0846873,0.1842925 ,-0.0520173\Quadrupole=0.3389844,-1.0099453,0.6709609,-0.7520737,0.153 256,0.6318538\PG=C01 [X(C4H11N1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 41.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:06:07 2018.