Entering Link 1 = C:\G09W\l1.exe PID= 5976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NBO\NCH34_nbo.chk ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- N(CH3)4+ optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.10535 0.56296 0.86006 H 1.33646 -0.15154 1.65037 H 1.98526 0.7304 0.23861 H 0.76978 1.50496 1.29423 C 0.45108 -1.30599 -0.60777 H 0.6867 -2.00563 0.1944 H -0.35349 -1.70367 -1.22663 H 1.33648 -1.1246 -1.21746 C -0.33004 0.9796 -1.09989 H -1.12777 0.56334 -1.71541 H -0.65554 1.91806 -0.6506 H 0.56174 1.14438 -1.70486 C -1.22641 -0.23658 0.84758 H -1.54423 0.712 1.28073 H -2.01776 -0.64345 0.21772 H -0.97768 -0.94416 1.63876 N 0.00002 0. 0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105354 0.562958 0.860058 2 1 0 1.336456 -0.151539 1.650374 3 1 0 1.985256 0.730400 0.238611 4 1 0 0.769782 1.504957 1.294233 5 6 0 0.451083 -1.305987 -0.607773 6 1 0 0.686702 -2.005634 0.194397 7 1 0 -0.353487 -1.703666 -1.226626 8 1 0 1.336484 -1.124596 -1.217462 9 6 0 -0.330041 0.979597 -1.099887 10 1 0 -1.127769 0.563341 -1.715407 11 1 0 -0.655541 1.918064 -0.650595 12 1 0 0.561743 1.144378 -1.704857 13 6 0 -1.226412 -0.236581 0.847576 14 1 0 -1.544231 0.712004 1.280734 15 1 0 -2.017765 -0.643448 0.217723 16 1 0 -0.977679 -0.944160 1.638755 17 7 0 0.000021 -0.000004 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090166 1.786571 0.000000 4 H 1.090174 1.786599 1.786520 0.000000 5 C 2.464863 2.686236 2.686434 3.408900 0.000000 6 H 2.686268 2.445346 3.028874 3.679781 1.090183 7 H 3.408819 3.679964 3.679853 4.232225 1.090165 8 H 2.686512 3.028419 2.445826 3.680260 1.090209 9 C 2.464818 3.408902 2.685940 2.686526 2.465000 10 H 3.408791 4.232250 3.679269 3.680390 2.685891 11 H 2.686845 3.680458 3.029034 2.446336 3.408952 12 H 2.685581 3.679287 2.444347 3.027843 2.687029 13 C 2.465066 2.687007 3.408915 2.686493 2.464885 14 H 2.686909 3.029966 3.680168 2.446142 3.408815 15 H 3.409088 3.680388 4.232266 3.680344 2.686189 16 H 2.686410 2.446140 3.680155 3.028282 2.686851 17 N 1.509409 2.128995 2.128748 2.128937 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786752 0.000000 8 H 1.786557 1.786451 0.000000 9 C 3.408891 2.686357 2.686774 0.000000 10 H 3.679577 2.444942 3.028138 1.090185 0.000000 11 H 4.232143 3.679671 3.680664 1.090199 1.786645 12 H 3.680401 3.029473 2.446635 1.090146 1.786663 13 C 2.686298 2.686383 3.409015 2.464789 2.686724 14 H 3.680046 3.679699 4.232327 2.685744 3.028597 15 H 3.028240 2.445409 3.679978 2.686780 2.446513 16 H 2.446030 3.029336 3.680473 3.408877 3.680420 17 N 2.128816 2.128883 2.129120 1.509437 2.128856 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.685685 3.408732 0.000000 14 H 2.444255 3.679106 1.090159 0.000000 15 H 3.028362 3.680556 1.090181 1.786470 0.000000 16 H 3.679297 4.232204 1.090184 1.786628 1.786488 17 N 2.128867 2.128806 1.509444 2.128812 2.129052 16 17 16 H 0.000000 17 N 2.129017 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 1.105349 -0.562968 -0.860058 2 1 0 1.336457 0.151527 -1.650374 3 1 0 1.985250 -0.730418 -0.238611 4 1 0 0.769768 -1.504964 -1.294233 5 6 0 0.451095 1.305983 0.607773 6 1 0 0.686721 2.005627 -0.194397 7 1 0 -0.353472 1.703670 1.226626 8 1 0 1.336494 1.124584 1.217462 9 6 0 -0.330049 -0.979594 1.099887 10 1 0 -1.127774 -0.563331 1.715407 11 1 0 -0.655559 -1.918058 0.650595 12 1 0 0.561732 -1.144383 1.704857 13 6 0 -1.226410 0.236592 -0.847576 14 1 0 -1.544237 -0.711990 -1.280734 15 1 0 -2.017759 0.643467 -0.217723 16 1 0 -0.977670 0.944169 -1.638755 17 7 0 0.000021 0.000004 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177358 4.6175445 4.6169506 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0891525821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -214.181291812 A.U. after 12 cycles Convg = 0.3613D-08 -V/T = 2.0102 ********************************************************************** 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) (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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92557 -0.92556 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62249 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57935 -0.57933 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06664 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01164 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29165 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44840 0.44841 0.44843 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54826 0.62476 0.62478 Alpha virt. eigenvalues -- 0.62481 0.67847 0.67852 0.67857 0.67965 Alpha virt. eigenvalues -- 0.72999 0.73115 0.73117 0.73118 0.73824 Alpha virt. eigenvalues -- 0.73826 0.77914 0.77914 0.77917 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27488 1.27492 1.27507 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58819 1.61877 1.61880 Alpha virt. eigenvalues -- 1.61882 1.63902 1.63908 1.69273 1.69278 Alpha virt. eigenvalues -- 1.69280 1.82220 1.82225 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86854 1.86855 1.90599 1.91313 Alpha virt. eigenvalues -- 1.91315 1.91319 1.92355 1.92362 2.10496 Alpha virt. eigenvalues -- 2.10497 2.10498 2.21817 2.21824 2.21827 Alpha virt. eigenvalues -- 2.40720 2.40725 2.44136 2.44138 2.44145 Alpha virt. eigenvalues -- 2.47230 2.47828 2.47834 2.47842 2.66399 Alpha virt. eigenvalues -- 2.66406 2.66409 2.71262 2.71265 2.75269 Alpha virt. eigenvalues -- 2.75272 2.75274 2.95981 3.03756 3.03758 Alpha virt. eigenvalues -- 3.03763 3.20517 3.20520 3.20525 3.23321 Alpha virt. eigenvalues -- 3.23325 3.23326 3.32443 3.32448 3.96319 Alpha virt. eigenvalues -- 4.31129 4.33167 4.33175 4.33177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.00035 -0.28946 0.72436 0.61445 2 2S -0.00003 -0.00002 -0.01478 0.03674 0.03033 3 2PX -0.00020 -0.00005 0.00012 -0.00053 -0.00034 4 2PY 0.00010 -0.00014 -0.00010 0.00025 0.00018 5 2PZ 0.00015 0.00003 -0.00027 0.00033 0.00029 6 3S -0.00017 0.00001 0.00555 -0.01290 -0.00763 7 3PX 0.00005 0.00050 0.00029 0.00151 -0.00015 8 3PY -0.00002 0.00146 0.00023 -0.00058 0.00003 9 3PZ -0.00004 -0.00031 0.00155 -0.00029 -0.00010 10 4XX 0.00015 -0.00003 0.00245 -0.00647 -0.00560 11 4YY 0.00005 0.00008 0.00254 -0.00634 -0.00561 12 4ZZ 0.00010 -0.00004 0.00260 -0.00635 -0.00562 13 4XY -0.00008 -0.00005 0.00001 0.00007 0.00000 14 4XZ -0.00012 0.00005 -0.00009 0.00006 0.00001 15 4YZ 0.00006 0.00009 0.00005 -0.00003 -0.00001 16 2 H 1S -0.00002 -0.00014 0.00004 0.00007 -0.00015 17 2S -0.00004 -0.00071 -0.00042 0.00209 0.00134 18 3PX 0.00004 -0.00002 -0.00005 -0.00006 0.00003 19 3PY -0.00001 -0.00003 -0.00009 0.00012 0.00006 20 3PZ -0.00004 -0.00004 -0.00001 -0.00009 -0.00006 21 3 H 1S -0.00002 0.00000 -0.00018 -0.00004 -0.00013 22 2S -0.00004 0.00000 -0.00152 0.00154 0.00147 23 3PX 0.00005 -0.00003 -0.00001 0.00008 0.00007 24 3PY -0.00002 -0.00010 -0.00001 0.00000 -0.00001 25 3PZ -0.00002 0.00002 -0.00008 0.00013 0.00005 26 4 H 1S -0.00002 0.00014 0.00004 0.00007 -0.00016 27 2S -0.00004 0.00071 -0.00042 0.00209 0.00134 28 3PX 0.00003 0.00000 0.00001 -0.00013 -0.00002 29 3PY -0.00003 -0.00002 0.00009 -0.00008 -0.00008 30 3PZ -0.00003 0.00005 -0.00005 -0.00004 -0.00003 31 5 C 1S 0.00000 0.70294 0.56239 -0.11659 0.40251 32 2S -0.00003 0.03559 0.02835 -0.00584 0.01960 33 2PX -0.00008 -0.00020 -0.00016 -0.00012 -0.00010 34 2PY -0.00023 -0.00059 -0.00038 0.00013 -0.00025 35 2PZ -0.00011 -0.00018 -0.00031 0.00006 -0.00009 36 3S -0.00017 -0.01226 -0.00930 0.00177 -0.00394 37 3PX 0.00002 0.00051 0.00034 0.00146 -0.00003 38 3PY 0.00006 0.00150 0.00019 -0.00053 -0.00035 39 3PZ 0.00003 -0.00029 0.00150 -0.00023 -0.00039 40 4XX 0.00004 -0.00616 -0.00501 0.00099 -0.00374 41 4YY 0.00021 -0.00632 -0.00498 0.00109 -0.00373 42 4ZZ 0.00005 -0.00616 -0.00502 0.00105 -0.00374 43 4XY 0.00008 -0.00007 -0.00001 -0.00008 0.00000 44 4XZ 0.00004 0.00000 -0.00006 -0.00008 0.00000 45 4YZ 0.00010 -0.00001 -0.00012 0.00005 0.00003 46 6 H 1S -0.00002 -0.00008 0.00012 -0.00001 -0.00017 47 2S -0.00004 0.00136 0.00208 -0.00039 0.00072 48 3PX 0.00002 0.00001 -0.00001 -0.00010 0.00001 49 3PY 0.00005 0.00005 0.00002 0.00003 0.00005 50 3PZ 0.00001 -0.00013 -0.00011 0.00002 -0.00002 51 7 H 1S -0.00002 0.00006 -0.00006 0.00016 -0.00013 52 2S -0.00004 0.00207 0.00122 0.00047 0.00093 53 3PX 0.00000 -0.00012 -0.00012 -0.00001 -0.00002 54 3PY 0.00005 -0.00004 0.00005 0.00000 0.00003 55 3PZ 0.00003 0.00009 -0.00002 -0.00005 0.00004 56 8 H 1S -0.00002 0.00006 -0.00010 -0.00012 -0.00015 57 2S -0.00004 0.00207 0.00099 -0.00094 0.00085 58 3PX 0.00003 0.00007 0.00012 -0.00005 0.00003 59 3PY 0.00004 -0.00010 -0.00004 0.00002 0.00001 60 3PZ 0.00003 0.00009 0.00000 0.00005 0.00004 61 9 C 1S 0.00000 -0.70146 0.56407 -0.11674 0.40270 62 2S -0.00003 -0.03552 0.02843 -0.00584 0.01961 63 2PX 0.00006 -0.00016 0.00006 -0.00016 0.00006 64 2PY 0.00017 -0.00048 0.00025 0.00000 0.00020 65 2PZ -0.00020 0.00041 -0.00045 0.00009 -0.00019 66 3S -0.00017 0.01223 -0.00933 0.00177 -0.00394 67 3PX -0.00001 0.00051 0.00035 0.00145 0.00014 68 3PY -0.00004 0.00149 0.00021 -0.00056 0.00012 69 3PZ 0.00005 -0.00035 0.00149 -0.00023 -0.00049 70 4XX 0.00002 0.00614 -0.00500 0.00107 -0.00374 71 4YY 0.00012 0.00628 -0.00494 0.00101 -0.00375 72 4ZZ 0.00015 0.00618 -0.00511 0.00106 -0.00372 73 4XY 0.00004 0.00006 0.00004 0.00004 0.00000 74 4XZ -0.00005 -0.00003 0.00000 -0.00012 -0.00001 75 4YZ -0.00014 -0.00008 0.00008 0.00003 -0.00002 76 10 H 1S -0.00002 -0.00006 -0.00006 0.00016 -0.00013 77 2S -0.00004 -0.00206 0.00122 0.00047 0.00093 78 3PX -0.00002 0.00006 -0.00013 -0.00001 -0.00003 79 3PY -0.00002 -0.00013 0.00003 -0.00001 0.00001 80 3PZ 0.00004 -0.00006 -0.00001 -0.00005 0.00004 81 11 H 1S -0.00002 0.00008 0.00012 -0.00001 -0.00017 82 2S -0.00004 -0.00135 0.00209 -0.00039 0.00072 83 3PX -0.00002 0.00003 -0.00003 -0.00009 -0.00002 84 3PY -0.00004 0.00009 -0.00005 0.00005 -0.00005 85 3PZ 0.00003 0.00010 -0.00010 0.00002 0.00000 86 12 H 1S -0.00002 -0.00006 -0.00010 -0.00012 -0.00015 87 2S -0.00004 -0.00206 0.00099 -0.00094 0.00085 88 3PX 0.00000 -0.00013 0.00012 -0.00004 0.00003 89 3PY -0.00003 -0.00007 -0.00004 0.00003 -0.00001 90 3PZ 0.00004 -0.00005 0.00000 0.00005 0.00005 91 13 C 1S 0.00000 -0.00048 -0.51761 -0.65899 0.53277 92 2S -0.00003 -0.00002 -0.02633 -0.03330 0.02619 93 2PX 0.00022 -0.00005 -0.00034 -0.00054 0.00032 94 2PY -0.00004 -0.00014 0.00004 0.00013 -0.00005 95 2PZ 0.00015 0.00003 -0.00036 -0.00025 0.00025 96 3S -0.00017 0.00001 0.00953 0.01123 -0.00621 97 3PX -0.00005 0.00050 0.00042 0.00147 0.00031 98 3PY 0.00001 0.00146 0.00019 -0.00055 -0.00013 99 3PZ -0.00004 -0.00031 0.00155 -0.00023 -0.00010 100 4XX 0.00018 0.00005 0.00453 0.00595 -0.00487 101 4YY 0.00002 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-0.00040 -0.00527 0.00001 0.00007 0.00001 117 2S -0.00527 -0.01261 0.00001 0.00010 0.00006 118 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 119 3PY 0.00008 0.00020 0.00000 0.00001 0.00000 120 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00014 -0.00228 0.00001 0.00000 0.00001 124 2PY -0.00004 -0.00079 0.00000 0.00000 0.00000 125 2PZ -0.00010 -0.00169 0.00001 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00003 -0.00003 0.00001 127 3PX -0.00252 -0.00660 0.00009 -0.00003 0.00006 128 3PY -0.00010 -0.00144 -0.00001 0.00000 0.00000 129 3PZ -0.00156 -0.00456 0.00007 -0.00002 0.00002 130 4XX 0.00001 -0.00008 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 134 4XZ 0.00005 0.00008 0.00000 0.00000 0.00000 135 4YZ 0.00003 0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00033 114 3PY 0.00000 0.00000 0.00000 0.00018 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00002 0.00001 0.00006 117 2S -0.00527 -0.01263 -0.00001 0.00005 0.00014 118 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00026 -0.00430 0.00002 0.00000 0.00000 124 2PY -0.00003 -0.00049 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00001 -0.00001 0.00001 127 3PX -0.00371 -0.01132 0.00015 0.00000 0.00002 128 3PY -0.00030 -0.00116 0.00001 0.00000 0.00000 129 3PZ -0.00016 -0.00012 0.00001 0.00000 -0.00003 130 4XX 0.00012 0.00055 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00021 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00010 0.00000 0.00000 0.00000 134 4XZ -0.00001 -0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10131 118 3PX 0.00000 0.00000 0.00011 119 3PY 0.00000 0.00000 0.00000 0.00029 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00005 -0.00068 0.00000 0.00000 0.00000 124 2PY -0.00006 -0.00112 0.00000 0.00000 0.00000 125 2PZ -0.00018 -0.00297 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00004 -0.00002 -0.00001 127 3PX -0.00135 -0.00261 0.00001 0.00000 0.00004 128 3PY -0.00057 -0.00250 0.00001 0.00000 0.00001 129 3PZ -0.00227 -0.00749 0.00007 0.00000 0.00004 130 4XX -0.00002 -0.00036 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00013 0.00000 0.00000 0.00000 132 4ZZ 0.00006 0.00041 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00003 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00018 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53115 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64203 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18059 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00140 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00013 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00007 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00141 132 4ZZ -0.00008 0.00123 133 4XY 0.00000 0.00000 0.00109 134 4XZ 0.00000 0.00000 0.00000 0.00134 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.65487 4 2PY 0.73721 5 2PZ 0.69879 6 3S 0.60778 7 3PX 0.22103 8 3PY 0.31717 9 3PZ 0.27227 10 4XX -0.00802 11 4YY -0.00955 12 4ZZ -0.01137 13 4XY 0.00618 14 4XZ 0.01249 15 4YZ 0.00986 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00223 19 3PY 0.00423 20 3PZ 0.00540 21 3 H 1S 0.52578 22 2S 0.28074 23 3PX 0.00612 24 3PY 0.00236 25 3PZ 0.00338 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00203 29 3PY 0.00669 30 3PZ 0.00315 31 5 C 1S 1.99207 32 2S 0.69480 33 2PX 0.74754 34 2PY 0.61084 35 2PZ 0.73244 36 3S 0.60787 37 3PX 0.32924 38 3PY 0.16971 39 3PZ 0.31162 40 4XX -0.00990 41 4YY -0.00616 42 4ZZ -0.01193 43 4XY 0.00644 44 4XZ 0.00959 45 4YZ 0.01156 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00255 49 3PY 0.00456 50 3PZ 0.00476 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00494 54 3PY 0.00272 55 3PZ 0.00420 56 8 H 1S 0.52574 57 2S 0.28073 58 3PX 0.00615 59 3PY 0.00156 60 3PZ 0.00415 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.75614 64 2PY 0.67873 65 2PZ 0.65597 66 3S 0.60780 67 3PX 0.33923 68 3PY 0.24888 69 3PZ 0.22233 70 4XX -0.00998 71 4YY -0.00846 72 4ZZ -0.01026 73 4XY 0.00521 74 4XZ 0.01038 75 4YZ 0.01270 76 10 H 1S 0.52577 77 2S 0.28076 78 3PX 0.00540 79 3PY 0.00239 80 3PZ 0.00407 81 11 H 1S 0.52576 82 2S 0.28076 83 3PX 0.00282 84 3PY 0.00669 85 3PZ 0.00236 86 12 H 1S 0.52578 87 2S 0.28074 88 3PX 0.00572 89 3PY 0.00214 90 3PZ 0.00400 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.62921 94 2PY 0.76096 95 2PZ 0.70069 96 3S 0.60782 97 3PX 0.19109 98 3PY 0.34489 99 3PZ 0.27457 100 4XX -0.00713 101 4YY -0.00976 102 4ZZ -0.01141 103 4XY 0.00561 104 4XZ 0.01306 105 4YZ 0.00922 106 14 H 1S 0.52578 107 2S 0.28074 108 3PX 0.00244 109 3PY 0.00628 110 3PZ 0.00314 111 15 H 1S 0.52576 112 2S 0.28073 113 3PX 0.00532 114 3PY 0.00311 115 3PZ 0.00343 116 16 H 1S 0.52576 117 2S 0.28073 118 3PX 0.00173 119 3PY 0.00472 120 3PZ 0.00541 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82469 124 2PY 0.82469 125 2PZ 0.82473 126 3S 0.88668 127 3PX 0.41425 128 3PY 0.41427 129 3PZ 0.41428 130 4XX -0.00362 131 4YY -0.00350 132 4ZZ -0.00474 133 4XY 0.00975 134 4XZ 0.01220 135 4YZ 0.01196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928664 0.390119 0.390122 0.390120 -0.045916 -0.002992 2 H 0.390119 0.499897 -0.023038 -0.023034 -0.002990 0.003158 3 H 0.390122 -0.023038 0.499918 -0.023035 -0.002991 -0.000389 4 H 0.390120 -0.023034 -0.023035 0.499890 0.003862 0.000010 5 C -0.045916 -0.002990 -0.002991 0.003862 4.928816 0.390123 6 H -0.002992 0.003158 -0.000389 0.000010 0.390123 0.499853 7 H 0.003862 0.000011 0.000010 -0.000192 0.390114 -0.023011 8 H -0.002987 -0.000390 0.003153 0.000011 0.390112 -0.023036 9 C -0.045896 0.003861 -0.003000 -0.002984 -0.045912 0.003862 10 H 0.003863 -0.000192 0.000011 0.000010 -0.002994 0.000011 11 H -0.002989 0.000010 -0.000389 0.003151 0.003863 -0.000192 12 H -0.002994 0.000011 0.003163 -0.000390 -0.002986 0.000010 13 C -0.045907 -0.002988 0.003862 -0.002986 -0.045929 -0.002986 14 H -0.002991 -0.000387 0.000010 0.003155 0.003863 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002991 -0.000390 16 H -0.002987 0.003154 0.000011 -0.000390 -0.002986 0.003154 17 N 0.240650 -0.028842 -0.028851 -0.028843 0.240677 -0.028853 7 8 9 10 11 12 1 C 0.003862 -0.002987 -0.045896 0.003863 -0.002989 -0.002994 2 H 0.000011 -0.000390 0.003861 -0.000192 0.000010 0.000011 3 H 0.000010 0.003153 -0.003000 0.000011 -0.000389 0.003163 4 H -0.000192 0.000011 -0.002984 0.000010 0.003151 -0.000390 5 C 0.390114 0.390112 -0.045912 -0.002994 0.003863 -0.002986 6 H -0.023011 -0.023036 0.003862 0.000011 -0.000192 0.000010 7 H 0.499885 -0.023047 -0.002993 0.003162 0.000010 -0.000388 8 H -0.023047 0.499869 -0.002982 -0.000390 0.000010 0.003151 9 C -0.002993 -0.002982 4.928624 0.390129 0.390113 0.390121 10 H 0.003162 -0.000390 0.390129 0.499884 -0.023029 -0.023026 11 H 0.000010 0.000010 0.390113 -0.023029 0.499926 -0.023045 12 H -0.000388 0.003151 0.390121 -0.023026 -0.023045 0.499919 13 C -0.002993 0.003861 -0.045924 -0.002986 -0.002998 0.003864 14 H 0.000011 -0.000192 -0.002997 -0.000389 0.003164 0.000011 15 H 0.003157 0.000011 -0.002985 0.003151 -0.000389 0.000010 16 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 17 N -0.028839 -0.028832 0.240669 -0.028840 -0.028846 -0.028855 13 14 15 16 17 1 C -0.045907 -0.002991 0.003861 -0.002987 0.240650 2 H -0.002988 -0.000387 0.000010 0.003154 -0.028842 3 H 0.003862 0.000010 -0.000192 0.000011 -0.028851 4 H -0.002986 0.003155 0.000010 -0.000390 -0.028843 5 C -0.045929 0.003863 -0.002991 -0.002986 0.240677 6 H -0.002986 0.000011 -0.000390 0.003154 -0.028853 7 H -0.002993 0.000011 0.003157 -0.000388 -0.028839 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028832 9 C -0.045924 -0.002997 -0.002985 0.003862 0.240669 10 H -0.002986 -0.000389 0.003151 0.000010 -0.028840 11 H -0.002998 0.003164 -0.000389 0.000011 -0.028846 12 H 0.003864 0.000011 0.000010 -0.000192 -0.028855 13 C 4.928753 0.390111 0.390118 0.390121 0.240707 14 H 0.390111 0.499904 -0.023042 -0.023020 -0.028846 15 H 0.390118 -0.023042 0.499876 -0.023041 -0.028830 16 H 0.390121 -0.023020 -0.023041 0.499857 -0.028834 17 N 0.240707 -0.028846 -0.028830 -0.028834 6.780428 Mulliken atomic charges: 1 1 C -0.195601 2 H 0.181628 3 H 0.181624 4 H 0.181633 5 C -0.195733 6 H 0.181657 7 H 0.181629 8 H 0.181669 9 C -0.195570 10 H 0.181615 11 H 0.181618 12 H 0.181616 13 C -0.195700 14 H 0.181627 15 H 0.181658 16 H 0.181649 17 N -0.397021 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349223 9 C 0.349280 13 C 0.349234 17 N -0.397021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8367 YY= -25.8381 ZZ= -25.8391 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0013 YY= -0.0001 ZZ= -0.0011 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1639 YYY= 0.4169 ZZZ= 0.1153 XYY= 0.2730 XXY= -0.0647 XXZ= -0.7764 XZZ= -0.1098 YZZ= -0.3491 YYZ= 0.6599 XYZ= 0.5551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.8980 YYYY= -174.3743 ZZZZ= -179.5862 XXXY= -4.3203 XXXZ= 1.7415 YYYX= 4.5722 YYYZ= 1.9176 ZZZX= -1.2290 ZZZY= -3.2997 XXYY= -59.7203 XXZZ= -54.4629 YYZZ= -54.9806 XXYZ= 1.3847 YYXZ= -0.5109 ZZXY= -0.2519 N-N= 2.130891525821D+02 E-N=-9.116387351861D+02 KE= 2.120117545859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648791 21.960532 2 O -10.414355 15.884881 3 O -10.414352 15.884779 4 O -10.414348 15.884851 5 O -10.414332 15.881079 6 O -1.196446 1.779427 7 O -0.925569 1.425074 8 O -0.925562 1.425070 9 O -0.925529 1.425127 10 O -0.807451 1.477501 11 O -0.698958 1.209804 12 O -0.698957 1.209774 13 O -0.698947 1.209773 14 O -0.622488 1.005153 15 O -0.622457 1.005218 16 O -0.580357 1.123531 17 O -0.580349 1.123532 18 O -0.580335 1.123538 19 O -0.579355 1.322368 20 O -0.579334 1.322421 21 O -0.579326 1.322442 22 V -0.133035 1.097725 23 V -0.068629 1.894008 24 V -0.066640 1.237261 25 V -0.066632 1.236955 26 V -0.066621 1.236970 27 V -0.026318 1.422813 28 V -0.026312 1.422724 29 V -0.026303 1.422934 30 V -0.011637 0.925565 31 V -0.011609 0.925591 32 V -0.004282 1.250864 33 V -0.004271 1.250935 34 V -0.004256 1.250633 35 V 0.038853 1.082414 36 V 0.038871 1.082442 37 V 0.038879 1.082441 38 V 0.291624 1.860590 39 V 0.291649 1.860762 40 V 0.291657 1.860823 41 V 0.296777 1.612225 42 V 0.296787 1.612307 43 V 0.371301 2.562033 44 V 0.448396 1.799400 45 V 0.448411 1.799454 46 V 0.448428 1.799449 47 V 0.548238 2.690272 48 V 0.548245 2.690277 49 V 0.548256 2.690235 50 V 0.624763 2.184116 51 V 0.624784 2.184366 52 V 0.624807 2.185086 53 V 0.678467 2.039750 54 V 0.678518 2.039358 55 V 0.678571 2.039081 56 V 0.679647 2.464129 57 V 0.729993 2.008576 58 V 0.731150 2.542579 59 V 0.731166 2.542645 60 V 0.731177 2.542641 61 V 0.738239 2.409665 62 V 0.738260 2.409650 63 V 0.779138 2.515040 64 V 0.779144 2.514977 65 V 0.779171 2.514911 66 V 1.035882 2.366834 67 V 1.035901 2.366817 68 V 1.274882 2.475823 69 V 1.274924 2.475878 70 V 1.275071 2.475976 71 V 1.302857 2.559938 72 V 1.302864 2.559946 73 V 1.302867 2.559947 74 V 1.588193 3.270584 75 V 1.618774 3.118406 76 V 1.618797 3.118783 77 V 1.618820 3.118298 78 V 1.639022 2.948498 79 V 1.639080 2.948541 80 V 1.692733 3.372422 81 V 1.692780 3.372340 82 V 1.692805 3.372486 83 V 1.822205 2.892623 84 V 1.822247 2.892489 85 V 1.822253 2.892398 86 V 1.836580 2.834243 87 V 1.868493 3.234693 88 V 1.868538 3.234760 89 V 1.868553 3.234792 90 V 1.905989 3.698739 91 V 1.913134 3.202390 92 V 1.913147 3.202331 93 V 1.913188 3.202539 94 V 1.923552 3.138712 95 V 1.923621 3.138805 96 V 2.104964 3.465516 97 V 2.104968 3.465545 98 V 2.104983 3.465522 99 V 2.218171 3.347278 100 V 2.218243 3.347395 101 V 2.218265 3.347433 102 V 2.407199 3.679635 103 V 2.407254 3.679674 104 V 2.441359 3.627901 105 V 2.441377 3.627593 106 V 2.441450 3.627349 107 V 2.472299 3.568610 108 V 2.478282 3.769679 109 V 2.478345 3.769374 110 V 2.478423 3.769045 111 V 2.663994 3.788347 112 V 2.664057 3.788421 113 V 2.664088 3.788457 114 V 2.712622 4.020550 115 V 2.712652 4.020611 116 V 2.752692 4.201675 117 V 2.752717 4.201700 118 V 2.752738 4.201821 119 V 2.959808 4.909444 120 V 3.037560 4.951331 121 V 3.037576 4.951311 122 V 3.037631 4.951363 123 V 3.205167 5.056548 124 V 3.205196 5.056567 125 V 3.205248 5.056576 126 V 3.233213 5.098951 127 V 3.233255 5.098988 128 V 3.233264 5.099058 129 V 3.324435 5.147036 130 V 3.324477 5.147098 131 V 3.963193 10.541107 132 V 4.311289 10.095467 133 V 4.331672 10.115355 134 V 4.331746 10.115399 135 V 4.331773 10.115444 Total kinetic energy from orbitals= 2.120117545859D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4+ optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10839 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.01475 -0.28035 6 C 1 px Ryd( 3p) 0.00317 0.45656 7 C 1 py Val( 2p) 1.21695 -0.29602 8 C 1 py Ryd( 3p) 0.00310 0.50714 9 C 1 pz Val( 2p) 1.12258 -0.28870 10 C 1 pz Ryd( 3p) 0.00313 0.48352 11 C 1 dxy Ryd( 3d) 0.00062 2.00272 12 C 1 dxz Ryd( 3d) 0.00122 2.20299 13 C 1 dyz Ryd( 3d) 0.00095 2.25670 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.13251 15 C 1 dz2 Ryd( 3d) 0.00025 1.90874 16 H 2 S Val( 1S) 0.72993 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00008 2.16448 19 H 2 py Ryd( 2p) 0.00016 2.42979 20 H 2 pz Ryd( 2p) 0.00026 2.50821 21 H 3 S Val( 1S) 0.72995 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47462 23 H 3 px Ryd( 2p) 0.00031 2.58225 24 H 3 py Ryd( 2p) 0.00007 2.17741 25 H 3 pz Ryd( 2p) 0.00012 2.34289 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47453 28 H 4 px Ryd( 2p) 0.00006 2.17969 29 H 4 py Ryd( 2p) 0.00031 2.66372 30 H 4 pz Ryd( 2p) 0.00013 2.25910 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11520 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13157 35 C 5 px Val( 2p) 1.24233 -0.29800 36 C 5 px Ryd( 3p) 0.00309 0.51343 37 C 5 py Val( 2p) 0.90667 -0.27198 38 C 5 py Ryd( 3p) 0.00321 0.42960 39 C 5 pz Val( 2p) 1.20527 -0.29512 40 C 5 pz Ryd( 3p) 0.00310 0.50419 41 C 5 dxy Ryd( 3d) 0.00059 2.00151 42 C 5 dxz Ryd( 3d) 0.00094 2.30463 43 C 5 dyz Ryd( 3d) 0.00107 2.20317 44 C 5 dx2y2 Ryd( 3d) 0.00086 2.09177 45 C 5 dz2 Ryd( 3d) 0.00030 1.90247 46 H 6 S Val( 1S) 0.72993 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47459 48 H 6 px Ryd( 2p) 0.00008 2.19677 49 H 6 py Ryd( 2p) 0.00024 2.40666 50 H 6 pz Ryd( 2p) 0.00019 2.49898 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47459 53 H 7 px Ryd( 2p) 0.00020 2.51038 54 H 7 py Ryd( 2p) 0.00013 2.21285 55 H 7 pz Ryd( 2p) 0.00018 2.37926 56 H 8 S Val( 1S) 0.72991 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47453 58 H 8 px Ryd( 2p) 0.00028 2.60689 59 H 8 py Ryd( 2p) 0.00005 2.12265 60 H 8 pz Ryd( 2p) 0.00017 2.37290 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11520 -0.47639 63 C 9 S Ryd( 3S) 0.00132 1.10848 64 C 9 S Ryd( 4S) 0.00001 4.13160 65 C 9 px Val( 2p) 1.26342 -0.29963 66 C 9 px Ryd( 3p) 0.00308 0.51872 67 C 9 py Val( 2p) 1.07335 -0.28490 68 C 9 py Ryd( 3p) 0.00315 0.47124 69 C 9 pz Val( 2p) 1.01745 -0.28056 70 C 9 pz Ryd( 3p) 0.00317 0.45729 71 C 9 dxy Ryd( 3d) 0.00052 2.03796 72 C 9 dxz Ryd( 3d) 0.00094 2.28867 73 C 9 dyz Ryd( 3d) 0.00127 2.14889 74 C 9 dx2y2 Ryd( 3d) 0.00073 2.14082 75 C 9 dz2 Ryd( 3d) 0.00030 1.88732 76 H 10 S Val( 1S) 0.72993 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00023 2.52497 79 H 10 py Ryd( 2p) 0.00007 2.22120 80 H 10 pz Ryd( 2p) 0.00019 2.35625 81 H 11 S Val( 1S) 0.72994 -0.09196 82 H 11 S Ryd( 2S) 0.00050 0.47461 83 H 11 px Ryd( 2p) 0.00009 2.22799 84 H 11 py Ryd( 2p) 0.00034 2.64853 85 H 11 pz Ryd( 2p) 0.00007 2.22592 86 H 12 S Val( 1S) 0.72995 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00024 2.59722 89 H 12 py Ryd( 2p) 0.00007 2.15654 90 H 12 pz Ryd( 2p) 0.00019 2.34881 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11518 -0.47639 93 C 13 S Ryd( 3S) 0.00132 1.10841 94 C 13 S Ryd( 4S) 0.00001 4.13160 95 C 13 px Val( 2p) 0.95175 -0.27546 96 C 13 px Ryd( 3p) 0.00319 0.44086 97 C 13 py Val( 2p) 1.27528 -0.30055 98 C 13 py Ryd( 3p) 0.00307 0.52166 99 C 13 pz Val( 2p) 1.12728 -0.28908 100 C 13 pz Ryd( 3p) 0.00313 0.48471 101 C 13 dxy Ryd( 3d) 0.00050 2.03316 102 C 13 dxz Ryd( 3d) 0.00128 2.18132 103 C 13 dyz Ryd( 3d) 0.00088 2.27950 104 C 13 dx2y2 Ryd( 3d) 0.00085 2.10021 105 C 13 dz2 Ryd( 3d) 0.00026 1.90943 106 H 14 S Val( 1S) 0.72995 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47460 108 H 14 px Ryd( 2p) 0.00010 2.18474 109 H 14 py Ryd( 2p) 0.00027 2.65868 110 H 14 pz Ryd( 2p) 0.00013 2.25912 111 H 15 S Val( 1S) 0.72992 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00027 2.49068 114 H 15 py Ryd( 2p) 0.00010 2.26242 115 H 15 pz Ryd( 2p) 0.00012 2.34944 116 H 16 S Val( 1S) 0.72992 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47453 118 H 16 px Ryd( 2p) 0.00005 2.14376 119 H 16 py Ryd( 2p) 0.00019 2.44925 120 H 16 pz Ryd( 2p) 0.00026 2.50947 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25379 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57275 124 N 17 S Ryd( 4S) 0.00000 3.84422 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77520 129 N 17 pz Val( 2p) 1.34531 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77522 131 N 17 dxy Ryd( 3d) 0.00084 1.88426 132 N 17 dxz Ryd( 3d) 0.00104 2.11980 133 N 17 dyz Ryd( 3d) 0.00102 2.09648 134 N 17 dx2y2 Ryd( 3d) 0.00093 1.98650 135 N 17 dz2 Ryd( 3d) 0.00074 1.76251 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46945 0.01449 6.48341 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48344 1.99947 4.46948 0.01450 6.48344 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48338 1.99947 4.46942 0.01449 6.48338 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 C 13 -0.48345 1.99947 4.46949 0.01450 6.48345 H 14 0.26905 0.00000 0.72995 0.00100 0.73095 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29509 1.99950 5.28969 0.00591 7.29509 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1701 0.0166 0.5718 -0.0201 -0.6154 -0.0043 0.0040 -0.0031 -0.0194 -0.0100 0.0044 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0075 -0.0125 0.0178 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.6835 0.0075 -0.1260 -0.0077 0.5016 -0.0241 -0.0031 0.0196 -0.0032 0.0105 0.0033 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0203 0.0048 -0.0098 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2783 -0.0245 0.7388 -0.0031 0.3336 0.0093 -0.0137 -0.0059 -0.0112 0.0111 0.0073 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0036 -0.0200 -0.0109 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6506 -0.0276 0.3314 0.0141 0.5061 0.0215 -0.0192 -0.0293 0.0149 0.0140 -0.0005 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6340 -0.0001 -0.3229 0.0001 -0.4934 0.0001 -0.0084 -0.0129 0.0066 0.0061 -0.0002 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1812 0.0048 0.5386 0.0136 -0.6416 0.0221 0.0039 -0.0061 -0.0181 -0.0051 0.0109 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0173 0.0141 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6418 0.0193 0.2997 0.0178 0.4826 0.0022 -0.0088 -0.0169 0.0054 0.0113 -0.0013 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0145 -0.0114 -0.0138 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6953 -0.0043 -0.1587 0.0259 0.4753 0.0023 -0.0089 0.0166 -0.0060 0.0115 -0.0017 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0186 0.0000 -0.0136 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2654 -0.0113 -0.7687 -0.0326 -0.3576 -0.0152 0.0182 0.0085 0.0245 -0.0232 -0.0104 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2588 0.0000 0.7491 -0.0001 0.3487 0.0000 0.0080 0.0037 0.0108 -0.0102 -0.0046 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6273 -0.0053 -0.3406 0.0234 -0.4744 -0.0111 0.0136 0.0140 -0.0096 -0.0063 0.0031 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0165 0.0055 0.0151 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2538 -0.0014 -0.7312 -0.0044 -0.3681 0.0260 0.0088 0.0058 0.0167 -0.0112 -0.0026 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0073 0.0211 0.0058 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7093 -0.0184 -0.1191 -0.0152 0.4661 0.0113 -0.0028 0.0168 -0.0010 0.0149 -0.0034 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0166 0.0059 -0.0149 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1943 -0.0082 -0.5765 -0.0245 0.6474 0.0275 -0.0100 0.0112 0.0333 0.0131 -0.0120 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1893 0.0000 0.5619 -0.0001 -0.6310 0.0001 -0.0044 0.0049 0.0146 0.0058 -0.0053 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2373 -0.0175 -0.7532 0.0175 -0.3330 -0.0091 0.0075 0.0023 0.0124 -0.0160 -0.0073 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0096 0.0180 0.0108 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6119 -0.0109 0.3192 -0.0015 0.5082 -0.0240 -0.0093 -0.0174 0.0096 0.0054 0.0036 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0189 -0.0086 -0.0100 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2110 -0.0255 0.5571 -0.0057 -0.6162 -0.0041 0.0086 -0.0093 -0.0174 -0.0065 0.0045 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0015 -0.0145 0.0178 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7218 -0.0307 0.1392 0.0059 -0.4988 -0.0212 0.0090 -0.0321 0.0062 -0.0223 0.0011 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7035 -0.0001 -0.1357 0.0000 0.4862 -0.0001 0.0039 -0.0141 0.0027 -0.0098 0.0005 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0101 0.4359 0.0194 0.8430 0.0002 0.0086 -0.0910 0.0762 0.2137 -0.1950 -0.0323 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0004 0.0000 0.0110 0.4773 -0.0059 -0.2547 0.0180 0.7797 0.1304 -0.1444 0.0164 -0.1335 0.2070 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0321 0.4447 0.0163 -0.2263 0.0249 -0.3464 -0.0624 -0.0950 0.0483 0.0455 -0.0019 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1910 0.0248 -0.5689 -0.0126 0.2897 -0.0193 0.4426 -0.0771 -0.1177 0.0599 0.0563 -0.0023 26. (0.00001) RY*( 5) C 1 s( 1.29%)p 2.15( 2.77%)d74.36( 95.94%) 27. (0.00001) RY*( 6) C 1 s( 2.97%)p 1.00( 2.95%)d31.72( 94.08%) 28. (0.00001) RY*( 7) C 1 s( 0.71%)p 6.73( 4.78%)d99.99( 94.51%) 29. (0.00001) RY*( 8) C 1 s( 0.68%)p 8.19( 5.55%)d99.99( 93.77%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 4.14%)d23.16( 95.86%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0151 0.0250 -0.0358 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0406 -0.0097 0.0197 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0071 -0.0401 -0.0218 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0208 0.9021 -0.0067 -0.2917 -0.0010 -0.0425 -0.1937 -0.1872 0.0763 -0.1428 0.0074 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0019 0.0806 0.0087 0.3760 -0.0200 -0.8677 -0.0903 0.0851 0.2204 0.1352 0.1287 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0131 0.1815 -0.0379 0.5255 -0.0176 0.2447 0.0589 0.0273 0.0793 -0.0752 -0.0338 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0101 -0.2321 0.0292 -0.6722 0.0136 -0.3128 0.0728 0.0338 0.0981 -0.0932 -0.0419 48. (0.00001) RY*( 5) C 5 s( 1.12%)p 4.34( 4.85%)d84.09( 94.03%) 49. (0.00001) RY*( 6) C 5 s( 0.20%)p21.50( 4.36%)d99.99( 95.44%) 50. (0.00001) RY*( 7) C 5 s( 2.09%)p 2.65( 5.53%)d44.26( 92.38%) 51. (0.00001) RY*( 8) C 5 s( 1.87%)p 2.09( 3.90%)d50.45( 94.24%) 52. (0.00001) RY*( 9) C 5 s( 0.36%)p 4.32( 1.56%)d99.99( 98.08%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0119 0.0345 -0.0283 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0291 0.0226 0.0279 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0372 0.0003 0.0275 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0213 0.9259 -0.0029 -0.1272 0.0038 0.1647 0.1445 -0.2542 0.0934 0.0386 -0.0562 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0003 0.0000 0.0003 0.0141 -0.0164 -0.7109 -0.0145 -0.6285 -0.0997 -0.0763 0.0003 0.1885 0.2181 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0096 -0.1330 0.0284 -0.3939 -0.0319 0.4428 0.0324 -0.0362 -0.1078 -0.0427 0.0389 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0074 0.1698 -0.0219 0.5042 0.0246 -0.5662 0.0401 -0.0450 -0.1334 -0.0527 0.0483 70. (0.00001) RY*( 5) C 9 s( 0.33%)p10.08( 3.35%)d99.99( 96.31%) 71. (0.00001) RY*( 6) C 9 s( 0.40%)p17.76( 7.09%)d99.99( 92.51%) 72. (0.00002) RY*( 7) C 9 s( 3.88%)p 0.28( 1.08%)d24.49( 95.04%) 73. (0.00001) RY*( 8) C 9 s( 0.55%)p 7.02( 3.86%)d99.99( 95.59%) 74. (0.00001) RY*( 9) C 9 s( 0.48%)p10.06( 4.82%)d99.99( 94.70%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0332 0.0111 0.0302 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0146 -0.0423 -0.0116 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0333 -0.0119 0.0297 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0027 -0.1162 -0.0216 -0.9372 -0.0021 -0.0937 -0.2224 -0.0841 -0.2040 -0.0242 0.0103 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0125 0.5409 0.0003 0.0108 -0.0180 -0.7797 -0.0728 -0.1209 0.0997 0.1619 -0.2068 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0356 -0.4935 -0.0068 0.0955 0.0246 -0.3409 -0.0288 0.1040 -0.0199 0.0724 -0.0035 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0275 0.6312 0.0053 -0.1217 -0.0190 0.4363 -0.0359 0.1287 -0.0248 0.0897 -0.0044 92. (0.00001) RY*( 5) C 13 s( 0.26%)p22.25( 5.77%)d99.99( 93.97%) 93. (0.00002) RY*( 6) C 13 s( 3.51%)p 0.68( 2.40%)d26.81( 94.10%) 94. (0.00001) RY*( 7) C 13 s( 0.11%)p45.79( 5.15%)d99.99( 94.73%) 95. (0.00001) RY*( 8) C 13 s( 1.75%)p 1.62( 2.83%)d54.40( 95.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 4.04%)d23.73( 95.95%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0193 -0.0360 -0.0216 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0380 0.0173 0.0198 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0030 0.0292 -0.0357 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00006) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0007 0.0000 -0.0002 0.0000 -0.0004 -0.7752 0.1897 -0.0606 -0.5996 -0.0037 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 0.0207 0.1174 0.3176 -0.0275 0.9403 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 -0.0005 0.0018 0.0022 0.0015 -0.0015 -0.0013 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0019 0.0000 0.0119 0.1424 0.0143 0.1708 -0.0073 -0.0876 0.0437 0.0227 -0.9185 0.0414 0.3076 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 0.0000 0.0000 0.0025 0.0000 0.0027 0.0329 0.0071 0.0846 0.0185 0.2206 -0.5935 0.0074 0.0161 0.7676 0.0291 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0025 -0.0001 -0.0159 -0.1881 0.0120 0.1437 -0.0023 -0.0274 -0.1476 -0.9462 0.0040 -0.1094 0.1169 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0024 0.0000 0.0087 -0.0048 0.9710 0.1349 -0.0246 -0.0854 -0.1744 0.0239 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0001 0.0000 -0.0047 0.9712 0.0000 0.0001 0.0000 0.0025 -0.0151 -0.1868 0.1346 -0.0541 -0.0239 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0048 0.9711 0.0000 -0.0085 0.0645 0.1357 0.1603 -0.0566 -0.0739 119. (0.00000) RY*(10) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1701 -0.0166 -0.5718 0.0201 0.6154 0.0043 -0.0040 0.0031 0.0194 0.0100 -0.0044 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0075 0.0125 -0.0178 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.6835 -0.0075 0.1260 0.0077 -0.5016 0.0241 0.0031 -0.0196 0.0032 -0.0105 -0.0033 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0203 -0.0048 0.0098 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2783 0.0245 -0.7388 0.0031 -0.3336 -0.0093 0.0137 0.0059 0.0112 -0.0111 -0.0073 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0036 0.0200 0.0109 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6506 -0.0276 0.3314 0.0141 0.5061 0.0215 -0.0192 -0.0293 0.0149 0.0140 -0.0005 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6340 -0.0001 -0.3229 0.0001 -0.4934 0.0001 -0.0084 -0.0129 0.0066 0.0061 -0.0002 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1812 -0.0048 -0.5386 -0.0136 0.6416 -0.0221 -0.0039 0.0061 0.0181 0.0051 -0.0109 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0173 -0.0141 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6418 -0.0193 -0.2997 -0.0178 -0.4826 -0.0022 0.0088 0.0169 -0.0054 -0.0113 0.0013 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0145 0.0114 0.0138 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6953 0.0043 0.1587 -0.0259 -0.4753 -0.0023 0.0089 -0.0166 0.0060 -0.0115 0.0017 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0186 0.0000 0.0136 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2654 -0.0113 -0.7687 -0.0326 -0.3576 -0.0152 0.0182 0.0085 0.0245 -0.0232 -0.0104 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2588 0.0000 0.7491 -0.0001 0.3487 0.0000 0.0080 0.0037 0.0108 -0.0102 -0.0046 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6273 0.0053 0.3406 -0.0234 0.4744 0.0111 -0.0136 -0.0140 0.0096 0.0063 -0.0031 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0165 -0.0055 -0.0151 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2538 0.0014 0.7312 0.0044 0.3681 -0.0260 -0.0088 -0.0058 -0.0167 0.0112 0.0026 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0073 -0.0211 -0.0058 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7093 0.0184 0.1191 0.0152 -0.4661 -0.0113 0.0028 -0.0168 0.0010 -0.0149 0.0034 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0166 -0.0059 0.0149 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1943 -0.0082 -0.5765 -0.0245 0.6474 0.0275 -0.0100 0.0112 0.0333 0.0131 -0.0120 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1893 0.0000 0.5619 -0.0001 -0.6310 0.0001 -0.0044 0.0049 0.0146 0.0058 -0.0053 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2373 0.0175 0.7532 -0.0175 0.3330 0.0091 -0.0075 -0.0023 -0.0124 0.0160 0.0073 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0096 -0.0180 -0.0108 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6119 0.0109 -0.3192 0.0015 -0.5082 0.0240 0.0093 0.0174 -0.0096 -0.0054 -0.0036 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0189 0.0086 0.0100 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2110 0.0255 -0.5571 0.0057 0.6162 0.0041 -0.0086 0.0093 0.0174 0.0065 -0.0045 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0015 0.0145 -0.0178 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7218 -0.0307 0.1392 0.0059 -0.4988 -0.0212 0.0090 -0.0321 0.0062 -0.0223 0.0011 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7035 -0.0001 -0.1357 0.0000 0.4862 -0.0001 0.0039 -0.0141 0.0027 -0.0098 0.0005 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.01 1.60 0.036 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.64 1.60 0.029 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.64 1.60 0.029 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.12 1.60 0.038 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.19 1.60 0.039 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.19 1.60 0.039 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.65 1.60 0.029 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.63 1.60 0.028 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.51 1.60 0.026 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.77 1.60 0.031 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.20 1.60 0.039 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.91 1.60 0.034 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.20 1.60 0.039 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.66 11.08 0.076 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.59 11.08 0.072 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 89(v),128(v),133(v),125(v) 44(v),131(g),135(g),127(g) 67(v),66(v) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90685 88(v),67(v),22(v),122(v) 129(v),132(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71143 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90686 45(v),120(v),134(v),124(v) 89(v),123(g),135(g),127(g) 22(v),23(v),88(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 23(v),66(v),126(v),130(v) 121(v),44(v),127(g),131(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69113 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91442 25. RY*( 4) C 1 0.00027 0.83230 26. RY*( 5) C 1 0.00001 1.96739 27. RY*( 6) C 1 0.00001 2.13236 28. RY*( 7) C 1 0.00001 2.14944 29. RY*( 8) C 1 0.00001 2.03038 30. RY*( 9) C 1 0.00001 1.86576 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00005 2.16797 34. RY*( 3) H 2 0.00005 2.16214 35. RY*( 4) H 2 0.00000 2.77205 36. RY*( 1) H 3 0.00050 0.46991 37. RY*( 2) H 3 0.00006 2.16986 38. RY*( 3) H 3 0.00005 2.16029 39. RY*( 4) H 3 0.00000 2.77208 40. RY*( 1) H 4 0.00050 0.46981 41. RY*( 2) H 4 0.00005 2.16115 42. RY*( 3) H 4 0.00006 2.16894 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83228 48. RY*( 5) C 5 0.00001 1.93606 49. RY*( 6) C 5 0.00001 2.19350 50. RY*( 7) C 5 0.00001 2.08777 51. RY*( 8) C 5 0.00001 2.02250 52. RY*( 9) C 5 0.00001 1.90542 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46987 55. RY*( 2) H 6 0.00006 2.17023 56. RY*( 3) H 6 0.00005 2.15985 57. RY*( 4) H 6 0.00000 2.77201 58. RY*( 1) H 7 0.00050 0.46987 59. RY*( 2) H 7 0.00005 2.16317 60. RY*( 3) H 7 0.00005 2.16694 61. RY*( 4) H 7 0.00000 2.77207 62. RY*( 1) H 8 0.00050 0.46982 63. RY*( 2) H 8 0.00005 2.16006 64. RY*( 3) H 8 0.00006 2.17002 65. RY*( 4) H 8 0.00000 2.77205 66. RY*( 1) C 9 0.00304 0.69114 67. RY*( 2) C 9 0.00304 0.69106 68. RY*( 3) C 9 0.00145 0.91463 69. RY*( 4) C 9 0.00027 0.83208 70. RY*( 5) C 9 0.00001 1.98759 71. RY*( 6) C 9 0.00001 2.14035 72. RY*( 7) C 9 0.00002 2.11716 73. RY*( 8) C 9 0.00001 2.06426 74. RY*( 9) C 9 0.00001 1.83586 75. RY*( 10) C 9 0.00000 3.88490 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00005 2.16830 78. RY*( 3) H 10 0.00005 2.16175 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46990 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77198 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16372 86. RY*( 3) H 12 0.00005 2.16645 87. RY*( 4) H 12 0.00000 2.77209 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69106 90. RY*( 3) C 13 0.00145 0.91446 91. RY*( 4) C 13 0.00027 0.83229 92. RY*( 5) C 13 0.00001 1.94756 93. RY*( 6) C 13 0.00002 2.11945 94. RY*( 7) C 13 0.00001 2.16409 95. RY*( 8) C 13 0.00001 2.04523 96. RY*( 9) C 13 0.00001 1.86903 97. RY*( 10) C 13 0.00000 3.88473 98. RY*( 1) H 14 0.00050 0.46988 99. RY*( 2) H 14 0.00005 2.16161 100. RY*( 3) H 14 0.00006 2.16855 101. RY*( 4) H 14 0.00000 2.77208 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.16986 104. RY*( 3) H 15 0.00005 2.16026 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00050 0.46981 107. RY*( 2) H 16 0.00005 2.16053 108. RY*( 3) H 16 0.00006 2.16954 109. RY*( 4) H 16 0.00000 2.77209 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71277 112. RY*( 3) N 17 0.00062 1.57246 113. RY*( 4) N 17 0.00058 2.12429 114. RY*( 5) N 17 0.00058 2.12454 115. RY*( 6) N 17 0.00058 2.12461 116. RY*( 7) N 17 0.00022 0.78994 117. RY*( 8) N 17 0.00022 0.78964 118. RY*( 9) N 17 0.00022 0.78981 119. RY*( 10) N 17 0.00000 3.84422 120. BD*( 1) C 1 - H 2 0.00459 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27781 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06158 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00459 0.27776 127. BD*( 1) C 5 - N 17 0.01804 0.06152 128. BD*( 1) C 9 - H 10 0.00459 0.27779 129. BD*( 1) C 9 - H 11 0.00459 0.27776 130. BD*( 1) C 9 - H 12 0.00459 0.27786 131. BD*( 1) C 9 - N 17 0.01803 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00459 0.27780 135. BD*( 1) C 13 - N 17 0.01804 0.06154 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MS408|06-Dec-2012 |0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N(CH3)4+ opt imisation||1,1|C,0,1.10535375,0.56295778,0.86005764|H,0,1.3364555,-0.1 5153868,1.650374|H,0,1.98525626,0.73040032,0.2386107|H,0,0.76978164,1. 50495734,1.29423255|C,0,0.45108299,-1.30598665,-0.60777333|H,0,0.68670 233,-2.0056337,0.19439681|H,0,-0.353487,-1.70366642,-1.22662574|H,0,1. 33648374,-1.12459629,-1.21746157|C,0,-0.33004055,0.97959707,-1.0998873 4|H,0,-1.12776869,0.56334079,-1.71540714|H,0,-0.65554123,1.91806442,-0 .65059539|H,0,0.56174251,1.14437816,-1.70485661|C,0,-1.22641209,-0.236 58064,0.84757589|H,0,-1.5442305,0.71200362,1.28073375|H,0,-2.01776474, -0.64344818,0.21772279|H,0,-0.97767883,-0.94415997,1.6387553|N,0,0.000 02063,-0.00000383,0.00004049||Version=EM64W-G09RevC.01|State=1-A|HF=-2 14.1812918|RMSD=3.613e-009|Dipole=-0.0000518,-0.0000928,-0.0000443|Qua drupole=0.0009333,-0.0000809,-0.0008525,-0.0001058,-0.0000132,0.000133 8|PG=C01 [X(C4H12N1)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 01:16:12 2012.