Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63853/Gau-411.inp -scrdir=/home/scan-user-1/run/63853/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 412. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2709796.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=nbo geom=connectivity nosymm ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=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=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; ------- NMe4 MO ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.27341 0.92476 1.23257 H -0.09549 1.95063 1.22245 H -0.09554 0.40355 2.11616 H 1.36356 0.91952 1.22348 C 0.27353 0.92467 -1.23258 H 1.36368 0.91971 -1.22322 H -0.09508 0.40321 -2.11616 H -0.09564 1.95046 -1.22272 C 0.27388 -1.21029 0.00007 H -0.09481 -1.7151 0.89327 H -0.09469 -1.71515 -0.89315 H 1.364 -1.19888 0.00014 C -1.7389 0.21317 -0.00007 H -2.09154 -0.30267 -0.89341 H -2.09163 -0.30252 0.89332 H -2.09103 1.24493 -0.00017 N -0.22935 0.21295 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273414 0.924758 1.232574 2 1 0 -0.095491 1.950634 1.222453 3 1 0 -0.095541 0.403547 2.116158 4 1 0 1.363562 0.919518 1.223483 5 6 0 0.273529 0.924671 -1.232576 6 1 0 1.363677 0.919708 -1.223224 7 1 0 -0.095084 0.403214 -2.116157 8 1 0 -0.095638 1.950456 -1.222719 9 6 0 0.273883 -1.210293 0.000074 10 1 0 -0.094807 -1.715098 0.893274 11 1 0 -0.094691 -1.715149 -0.893146 12 1 0 1.364000 -1.198882 0.000144 13 6 0 -1.738899 0.213173 -0.000072 14 1 0 -2.091541 -0.302667 -0.893413 15 1 0 -2.091629 -0.302519 0.893321 16 1 0 -2.091031 1.244926 -0.000173 17 7 0 -0.229354 0.212949 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090237 0.000000 3 H 1.090187 1.786669 0.000000 4 H 1.090199 1.786628 1.786638 0.000000 5 C 2.465150 2.686251 3.409076 2.687085 0.000000 6 H 2.686939 3.028748 3.680653 2.446707 1.090199 7 H 3.409076 3.679786 4.232315 3.680682 1.090187 8 H 2.686395 2.445172 3.679813 3.029192 1.090237 9 C 2.465258 3.409121 2.686776 2.687048 2.465257 10 H 2.686922 3.680482 2.446242 3.029370 3.409294 11 H 3.409295 4.232461 3.680323 3.680773 2.686903 12 H 2.686654 3.680164 3.029118 2.446259 2.686671 13 C 2.464786 2.685913 2.686130 3.408999 2.464784 14 H 3.408725 3.679466 3.679711 4.232343 2.686066 15 H 2.686024 3.028133 2.445041 3.679773 3.408724 16 H 2.685661 2.444385 3.027996 3.679326 2.685615 17 N 1.509531 2.128816 2.128933 2.129209 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786628 1.786670 0.000000 9 C 2.687194 2.686629 3.409120 0.000000 10 H 3.680888 3.680206 4.232459 1.090214 0.000000 11 H 3.029564 2.446062 3.680391 1.090215 1.786419 12 H 2.446437 3.028922 3.680254 1.090177 1.786694 13 C 3.408998 2.686272 2.685763 2.465268 2.686882 14 H 3.679879 2.445243 3.027976 2.686510 3.028887 15 H 4.232344 3.679838 3.679334 2.686557 2.445951 16 H 3.679215 3.028146 2.444174 3.408947 3.680339 17 N 2.129209 2.128932 2.128815 1.509591 2.129179 11 12 13 14 15 11 H 0.000000 12 H 1.786694 0.000000 13 C 2.686899 3.409089 0.000000 14 H 2.445918 3.680002 1.090186 0.000000 15 H 3.028985 3.680028 1.090187 1.786734 0.000000 16 H 3.680328 4.231955 1.090188 1.786874 1.786873 17 N 2.129180 2.128860 1.509545 2.128800 2.128802 16 17 16 H 0.000000 17 N 2.128572 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175744 4.6170421 4.6161192 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788103518 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. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272639 A.U. after 12 cycles Convg = 0.2388D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27517 1.30283 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21831 Alpha virt. eigenvalues -- 2.40721 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47832 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928690 0.390110 0.390117 0.390110 -0.045906 -0.002982 2 H 0.390110 0.499964 -0.023034 -0.023034 -0.002991 -0.000389 3 H 0.390117 -0.023034 0.499912 -0.023034 0.003860 0.000010 4 H 0.390110 -0.023034 -0.023034 0.499860 -0.002983 0.003150 5 C -0.045906 -0.002991 0.003860 -0.002983 4.928690 0.390110 6 H -0.002982 -0.000389 0.000010 0.003150 0.390110 0.499860 7 H 0.003861 0.000011 -0.000192 0.000010 0.390117 -0.023034 8 H -0.002992 0.003160 0.000010 -0.000388 0.390110 -0.023034 9 C -0.045874 0.003861 -0.002985 -0.002985 -0.045875 -0.002984 10 H -0.002987 0.000011 0.003153 -0.000388 0.003858 0.000010 11 H 0.003858 -0.000192 0.000010 0.000010 -0.002989 -0.000388 12 H -0.002985 0.000010 -0.000389 0.003154 -0.002983 0.003153 13 C -0.045935 -0.002998 -0.002993 0.003861 -0.045935 0.003861 14 H 0.003864 0.000011 0.000011 -0.000192 -0.002989 0.000010 15 H -0.002991 -0.000390 0.003160 0.000010 0.003864 -0.000192 16 H -0.002995 0.003164 -0.000390 0.000011 -0.002996 0.000011 17 N 0.240665 -0.028853 -0.028846 -0.028827 0.240665 -0.028827 7 8 9 10 11 12 1 C 0.003861 -0.002992 -0.045874 -0.002987 0.003858 -0.002985 2 H 0.000011 0.003160 0.003861 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002985 0.003153 0.000010 -0.000389 4 H 0.000010 -0.000388 -0.002985 -0.000388 0.000010 0.003154 5 C 0.390117 0.390110 -0.045875 0.003858 -0.002989 -0.002983 6 H -0.023034 -0.023034 -0.002984 0.000010 -0.000388 0.003153 7 H 0.499912 -0.023034 -0.002985 0.000010 0.003154 -0.000389 8 H -0.023034 0.499965 0.003861 -0.000192 0.000011 0.000010 9 C -0.002985 0.003861 4.928721 0.390106 0.390106 0.390117 10 H 0.000010 -0.000192 0.390106 0.499868 -0.023052 -0.023024 11 H 0.003154 0.000011 0.390106 -0.023052 0.499868 -0.023024 12 H -0.000389 0.000010 0.390117 -0.023024 -0.023024 0.499874 13 C -0.002992 -0.002999 -0.045865 -0.002988 -0.002988 0.003860 14 H 0.003158 -0.000390 -0.002986 -0.000389 0.003155 0.000010 15 H 0.000010 0.000011 -0.002985 0.003154 -0.000389 0.000010 16 H -0.000390 0.003165 0.003862 0.000010 0.000010 -0.000193 17 N -0.028846 -0.028853 0.240664 -0.028829 -0.028828 -0.028855 13 14 15 16 17 1 C -0.045935 0.003864 -0.002991 -0.002995 0.240665 2 H -0.002998 0.000011 -0.000390 0.003164 -0.028853 3 H -0.002993 0.000011 0.003160 -0.000390 -0.028846 4 H 0.003861 -0.000192 0.000010 0.000011 -0.028827 5 C -0.045935 -0.002989 0.003864 -0.002996 0.240665 6 H 0.003861 0.000010 -0.000192 0.000011 -0.028827 7 H -0.002992 0.003158 0.000010 -0.000390 -0.028846 8 H -0.002999 -0.000390 0.000011 0.003165 -0.028853 9 C -0.045865 -0.002986 -0.002985 0.003862 0.240664 10 H -0.002988 -0.000389 0.003154 0.000010 -0.028829 11 H -0.002988 0.003155 -0.000389 0.000010 -0.028828 12 H 0.003860 0.000010 0.000010 -0.000193 -0.028855 13 C 4.928663 0.390123 0.390122 0.390125 0.240596 14 H 0.390123 0.499904 -0.023031 -0.023020 -0.028862 15 H 0.390122 -0.023031 0.499904 -0.023019 -0.028861 16 H 0.390125 -0.023020 -0.023019 0.499947 -0.028876 17 N 0.240596 -0.028862 -0.028861 -0.028876 6.780517 Mulliken atomic charges: 1 1 C -0.195627 2 H 0.181581 3 H 0.181619 4 H 0.181655 5 C -0.195627 6 H 0.181656 7 H 0.181619 8 H 0.181580 9 C -0.195773 10 H 0.181670 11 H 0.181669 12 H 0.181643 13 C -0.195518 14 H 0.181612 15 H 0.181612 16 H 0.181574 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349228 5 C 0.349228 9 C 0.349209 13 C 0.349280 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 461.8653 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1020 Y= 1.0231 Z= 0.0000 Tot= 1.5037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5883 YY= -25.6174 ZZ= -25.8381 XY= -0.2345 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0930 YY= 0.0639 ZZ= -0.1568 XY= -0.2345 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6086 YYY= -17.2805 ZZZ= 0.0001 XYY= 6.4466 XXY= -5.4519 XXZ= 0.0003 XZZ= 6.4978 YZZ= -4.7024 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.4514 YYYY= -179.2818 ZZZZ= -171.5519 XXXY= 3.5639 XXXZ= 0.0011 YYYX= -0.1702 YYYZ= -0.0007 ZZZX= -0.0022 ZZZY= 0.0015 XXYY= -63.1509 XXZZ= -61.9826 YYZZ= -58.0211 XXYZ= -0.0009 YYXZ= 0.0009 ZZXY= 5.7196 N-N= 2.130788103518D+02 E-N=-9.116179976574D+02 KE= 2.120108997129D+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: NMe4 MO Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11524 -0.47643 3 C 1 S Ryd( 3S) 0.00132 1.10847 4 C 1 S Ryd( 4S) 0.00001 4.13152 5 C 1 px Val( 2p) 1.23137 -0.29713 6 C 1 px Ryd( 3p) 0.00309 0.51082 7 C 1 py Val( 2p) 1.17449 -0.29275 8 C 1 py Ryd( 3p) 0.00311 0.49641 9 C 1 pz Val( 2p) 0.94836 -0.27520 10 C 1 pz Ryd( 3p) 0.00319 0.44003 11 C 1 dxy Ryd( 3d) 0.00048 2.00789 12 C 1 dxz Ryd( 3d) 0.00056 1.96855 13 C 1 dyz Ryd( 3d) 0.00095 2.08260 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.29225 15 C 1 dz2 Ryd( 3d) 0.00089 2.15207 16 H 2 S Val( 1S) 0.72996 -0.09201 17 H 2 S Ryd( 2S) 0.00050 0.47468 18 H 2 px Ryd( 2p) 0.00008 2.23142 19 H 2 py Ryd( 2p) 0.00037 2.75362 20 H 2 pz Ryd( 2p) 0.00005 2.11719 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00008 2.23151 24 H 3 py Ryd( 2p) 0.00010 2.29221 25 H 3 pz Ryd( 2p) 0.00032 2.57870 26 H 4 S Val( 1S) 0.72991 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47450 28 H 4 px Ryd( 2p) 0.00039 2.83251 29 H 4 py Ryd( 2p) 0.00006 2.15258 30 H 4 pz Ryd( 2p) 0.00005 2.11735 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47643 33 C 5 S Ryd( 3S) 0.00132 1.10847 34 C 5 S Ryd( 4S) 0.00001 4.13152 35 C 5 px Val( 2p) 1.23134 -0.29713 36 C 5 px Ryd( 3p) 0.00309 0.51081 37 C 5 py Val( 2p) 1.17452 -0.29275 38 C 5 py Ryd( 3p) 0.00311 0.49642 39 C 5 pz Val( 2p) 0.94835 -0.27520 40 C 5 pz Ryd( 3p) 0.00319 0.44003 41 C 5 dxy Ryd( 3d) 0.00048 2.00800 42 C 5 dxz Ryd( 3d) 0.00056 1.96842 43 C 5 dyz Ryd( 3d) 0.00095 2.08272 44 C 5 dx2y2 Ryd( 3d) 0.00088 2.29214 45 C 5 dz2 Ryd( 3d) 0.00089 2.15207 46 H 6 S Val( 1S) 0.72991 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47449 48 H 6 px Ryd( 2p) 0.00039 2.83251 49 H 6 py Ryd( 2p) 0.00006 2.15260 50 H 6 pz Ryd( 2p) 0.00005 2.11733 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00008 2.23138 54 H 7 py Ryd( 2p) 0.00010 2.29234 55 H 7 pz Ryd( 2p) 0.00032 2.57870 56 H 8 S Val( 1S) 0.72996 -0.09201 57 H 8 S Ryd( 2S) 0.00050 0.47469 58 H 8 px Ryd( 2p) 0.00008 2.23150 59 H 8 py Ryd( 2p) 0.00037 2.75351 60 H 8 pz Ryd( 2p) 0.00005 2.11721 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11525 -0.47643 63 C 9 S Ryd( 3S) 0.00132 1.10825 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.23115 -0.29713 66 C 9 px Ryd( 3p) 0.00309 0.51054 67 C 9 py Val( 2p) 0.83533 -0.26643 68 C 9 py Ryd( 3p) 0.00323 0.41182 69 C 9 pz Val( 2p) 1.28775 -0.30153 70 C 9 pz Ryd( 3p) 0.00307 0.52467 71 C 9 dxy Ryd( 3d) 0.00060 1.94884 72 C 9 dxz Ryd( 3d) 0.00044 2.02727 73 C 9 dyz Ryd( 3d) 0.00067 2.16001 74 C 9 dx2y2 Ryd( 3d) 0.00115 2.19487 75 C 9 dz2 Ryd( 3d) 0.00091 2.17227 76 H 10 S Val( 1S) 0.72992 -0.09195 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00008 2.23127 79 H 10 py Ryd( 2p) 0.00016 2.26061 80 H 10 pz Ryd( 2p) 0.00026 2.61047 81 H 11 S Val( 1S) 0.72992 -0.09195 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00008 2.23123 84 H 11 py Ryd( 2p) 0.00016 2.26064 85 H 11 pz Ryd( 2p) 0.00026 2.61048 86 H 12 S Val( 1S) 0.72993 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00039 2.83252 89 H 12 py Ryd( 2p) 0.00005 2.09967 90 H 12 pz Ryd( 2p) 0.00006 2.17019 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11528 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10869 94 C 13 S Ryd( 4S) 0.00001 4.13143 95 C 13 px Val( 2p) 0.77861 -0.26206 96 C 13 px Ryd( 3p) 0.00326 0.39775 97 C 13 py Val( 2p) 1.28771 -0.30150 98 C 13 py Ryd( 3p) 0.00307 0.52470 99 C 13 pz Val( 2p) 1.28773 -0.30151 100 C 13 pz Ryd( 3p) 0.00307 0.52484 101 C 13 dxy Ryd( 3d) 0.00041 1.99979 102 C 13 dxz Ryd( 3d) 0.00041 2.00003 103 C 13 dyz Ryd( 3d) 0.00070 2.18725 104 C 13 dx2y2 Ryd( 3d) 0.00134 2.14378 105 C 13 dz2 Ryd( 3d) 0.00091 2.17272 106 H 14 S Val( 1S) 0.72996 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47459 108 H 14 px Ryd( 2p) 0.00012 2.17462 109 H 14 py Ryd( 2p) 0.00012 2.31707 110 H 14 pz Ryd( 2p) 0.00026 2.61066 111 H 15 S Val( 1S) 0.72996 -0.09195 112 H 15 S Ryd( 2S) 0.00050 0.47459 113 H 15 px Ryd( 2p) 0.00012 2.17466 114 H 15 py Ryd( 2p) 0.00012 2.31699 115 H 15 pz Ryd( 2p) 0.00026 2.61071 116 H 16 S Val( 1S) 0.72999 -0.09199 117 H 16 S Ryd( 2S) 0.00050 0.47470 118 H 16 px Ryd( 2p) 0.00012 2.17439 119 H 16 py Ryd( 2p) 0.00033 2.75765 120 H 16 pz Ryd( 2p) 0.00006 2.17021 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25390 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57276 124 N 17 S Ryd( 4S) 0.00000 3.84410 125 N 17 px Val( 2p) 1.34529 -0.49703 126 N 17 px Ryd( 3p) 0.00024 0.77522 127 N 17 py Val( 2p) 1.34526 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77529 129 N 17 pz Val( 2p) 1.34525 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77527 131 N 17 dxy Ryd( 3d) 0.00082 1.85552 132 N 17 dxz Ryd( 3d) 0.00082 1.85535 133 N 17 dyz Ryd( 3d) 0.00094 1.99857 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10550 135 N 17 dz2 Ryd( 3d) 0.00097 2.03411 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 0.26903 0.00000 0.72996 0.00100 0.73097 H 3 0.26905 0.00000 0.72994 0.00100 0.73095 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26905 0.00000 0.72994 0.00100 0.73095 H 8 0.26903 0.00000 0.72996 0.00100 0.73097 C 9 -0.48344 1.99947 4.46949 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48328 1.99947 4.46932 0.01449 6.48328 H 14 0.26904 0.00000 0.72996 0.00100 0.73096 H 15 0.26904 0.00000 0.72996 0.00100 0.73096 H 16 0.26901 0.00000 0.72999 0.00100 0.73099 N 17 -0.29510 1.99950 5.28970 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 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 -0.2976 0.0142 0.8035 -0.0016 -0.0221 0.0222 -0.0141 0.0013 -0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 2. (1.99118) BD ( 1) C 1 - H 3 ( 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 -0.2977 0.0142 -0.4205 0.0200 0.6849 0.0097 0.0082 -0.0115 -0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 3. (1.99119) 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 0.8567 -0.0063 -0.0124 0.0128 -0.0214 0.0222 -0.0025 -0.0044 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2957 -0.0125 -0.4190 -0.0178 -0.7254 -0.0308 0.0110 0.0191 0.0271 -0.0039 0.0203 ( 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 5. (1.99119) 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 0.8567 -0.0063 -0.0122 0.0128 0.0216 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 0.0032 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 -0.2974 0.0142 -0.4207 0.0200 -0.6849 -0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 0.0207 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2978 0.0142 0.8034 -0.0016 0.0219 -0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0032 8. (1.98453) 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 -0.4551 0.0237 -0.0026 0.2958 0.0125 0.4189 0.0178 -0.7254 -0.0308 -0.0110 0.0191 0.0271 0.0039 -0.0203 ( 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 -0.2886 0.0000 -0.4082 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -0.0089 9. (1.99119) 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 -0.2974 0.0142 -0.3829 -0.0184 0.7068 -0.0125 0.0059 -0.0129 -0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 -0.0175 10. (1.99119) 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 -0.2974 0.0142 -0.3829 -0.0184 -0.7068 0.0125 0.0059 0.0129 0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 0.0175 11. (1.99119) 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 0.8567 -0.0062 0.0253 -0.0256 0.0001 0.0000 0.0051 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0228 0.0037 0.0000 12. (1.98453) 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 0.2963 0.0126 -0.8375 -0.0356 0.0000 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 ( 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 -0.2886 0.0000 0.8163 -0.0001 0.0000 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 13. (1.99119) 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 -0.2618 -0.0221 -0.4080 0.0072 -0.7068 0.0125 0.0041 0.0072 0.0162 -0.0043 0.0133 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 14. (1.99119) 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 -0.2619 -0.0221 -0.4079 0.0072 0.7068 -0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0133 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 15. (1.99118) 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 -0.2615 -0.0221 0.8162 -0.0144 -0.0001 0.0000 -0.0082 0.0000 0.0000 -0.0183 -0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4550 0.0237 -0.0026 -0.8884 -0.0377 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 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 0.8659 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 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 0.0001 0.0000 -0.0002 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 -0.0003 0.0000 0.0000 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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 0.0003 0.0000 0.0181 0.7851 -0.0123 -0.5331 -0.0003 -0.0120 -0.0836 -0.1617 0.1102 -0.2313 0.0062 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4296 0.0149 0.6451 -0.0126 -0.5477 -0.0632 -0.0784 -0.1185 0.0283 0.2717 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0145 0.2019 -0.0206 0.2866 -0.0357 0.4959 0.0358 0.0620 0.0877 -0.0127 0.0658 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0112 -0.2587 0.0159 -0.3664 0.0276 -0.6344 0.0443 0.0767 0.1084 -0.0158 0.0815 26. (0.00001) RY*( 5) C 1 s( 0.43%)p 2.79( 1.19%)d99.99( 98.39%) 27. (0.00001) RY*( 6) C 1 s( 1.19%)p 2.91( 3.47%)d79.96( 95.34%) 28. (0.00001) RY*( 7) C 1 s( 2.39%)p 1.29( 3.09%)d39.51( 94.51%) 29. (0.00001) RY*( 8) C 1 s( 0.05%)p99.99( 5.23%)d99.99( 94.72%) 30. (0.00001) RY*( 9) C 1 s( 1.58%)p 4.56( 7.21%)d57.72( 91.21%) 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 -0.0117 0.0442 0.0063 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 -0.0117 -0.0167 0.0414 37. (0.00005) 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 0.0456 0.0037 0.0064 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) 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 0.0003 0.0000 0.0181 0.7850 -0.0123 -0.5332 0.0003 0.0120 -0.0836 0.1616 -0.1103 -0.2313 0.0062 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4297 0.0148 0.6450 0.0126 0.5477 -0.0632 0.0784 0.1185 0.0282 0.2717 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0145 0.2020 -0.0206 0.2866 0.0357 -0.4959 0.0358 -0.0620 -0.0877 -0.0127 0.0658 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0112 -0.2588 0.0159 -0.3664 -0.0276 0.6344 0.0443 -0.0768 -0.1084 -0.0157 0.0815 48. (0.00001) RY*( 5) C 5 s( 0.43%)p 2.79( 1.19%)d99.99( 98.39%) 49. (0.00001) RY*( 6) C 5 s( 1.19%)p 2.91( 3.47%)d79.95( 95.34%) 50. (0.00001) RY*( 7) C 5 s( 2.39%)p 1.29( 3.10%)d39.51( 94.51%) 51. (0.00001) RY*( 8) C 5 s( 0.05%)p99.99( 5.23%)d99.99( 94.72%) 52. (0.00001) RY*( 9) C 5 s( 1.58%)p 4.56( 7.21%)d57.72( 91.21%) 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 0.0456 0.0038 -0.0064 55. (0.00005) 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 -0.0117 -0.0167 -0.0414 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 -0.0117 0.0442 -0.0063 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0206 -0.8946 -0.0073 -0.3167 0.0000 0.0000 -0.2071 0.0000 0.0000 0.2239 -0.0761 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9491 0.0000 -0.0178 0.3138 0.0000 0.0000 68. (0.00145) RY*( 3) C 9 s( 61.15%)p 0.61( 37.12%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 -0.0146 0.2029 0.0413 -0.5728 0.0000 0.0000 -0.0715 0.0000 0.0000 -0.0886 -0.0658 69. (0.00027) RY*( 4) C 9 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5765 0.1911 0.0113 -0.2591 -0.0318 0.7322 0.0000 0.0000 -0.0887 0.0000 0.0000 -0.1095 -0.0815 70. (0.00002) RY*( 5) C 9 s( 1.69%)p 2.70( 4.55%)d55.62( 93.76%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 73. (0.00001) RY*( 8) C 9 s( 2.60%)p 1.95( 5.07%)d35.52( 92.33%) 74. (0.00001) RY*( 9) C 9 s( 1.35%)p 0.46( 0.62%)d72.59( 98.03%) 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 -0.0119 -0.0278 0.0349 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 -0.0119 -0.0278 -0.0349 81. (0.00005) 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 0.0457 -0.0070 0.0000 85. (0.00006) 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0007 -0.0219 -0.9490 0.0000 0.0000 -0.3019 0.0000 0.0000 -0.0441 -0.0762 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0000 0.3020 0.0879 0.0000 0.0000 90. (0.00145) RY*( 3) C 13 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0437 -0.6072 0.0000 0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.1139 -0.0658 91. (0.00027) RY*( 4) C 13 s( 36.85%)p 1.64( 60.50%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1908 -0.0338 0.7771 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.1409 -0.0814 92. (0.00001) RY*( 5) C 13 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 94. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 95. (0.00002) RY*( 8) C 13 s( 4.29%)p 0.10( 0.42%)d22.23( 95.30%) 96. (0.00001) RY*( 9) C 13 s( 1.35%)p 0.48( 0.65%)d72.45( 98.00%) 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 -0.0218 -0.0206 -0.0352 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 -0.0218 -0.0205 0.0352 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00006) 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 -0.0217 0.0408 0.0000 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) 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 0.0034 -0.0001 0.0000 0.0001 0.0000 0.0006 0.0000 0.0000 0.8164 0.0000 0.0000 -0.2889 -0.5000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.8173 -0.5762 0.0000 0.0000 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 -0.0010 0.0000 0.0014 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0009 0.0021 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0200 -0.2391 0.0000 0.5594 0.7934 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0003 -0.0001 0.0163 0.1962 -0.0116 -0.1366 0.0000 0.0002 0.3239 0.0000 0.0000 0.9152 -0.0002 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0004 0.0000 0.0115 0.1396 0.0164 0.1942 0.0000 0.0000 -0.4581 0.0000 0.0000 0.1610 -0.8406 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 -0.0001 0.1377 0.1954 -0.0001 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.21%)d 0.06( 5.79%) 0.0000 0.0000 0.0009 0.0000 -0.0048 0.9706 0.0000 0.0003 0.0000 0.0000 0.0004 -0.0001 -0.0001 -0.2081 0.1211 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0014 0.0000 0.0000 0.0006 0.0047 -0.9714 0.0000 0.0000 -0.1366 -0.0001 -0.0001 -0.0968 -0.1683 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 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 0.2976 -0.0142 -0.8035 0.0016 0.0221 -0.0222 0.0141 -0.0013 0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 121. (0.00458) BD*( 1) C 1 - H 3 ( 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 0.2977 -0.0142 0.4205 -0.0200 -0.6849 -0.0097 -0.0082 0.0115 0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 122. (0.00458) 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 -0.8567 0.0063 0.0124 -0.0128 0.0214 -0.0222 0.0025 0.0044 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2957 -0.0125 -0.4190 -0.0178 -0.7254 -0.0308 0.0110 0.0191 0.0271 -0.0039 0.0203 ( 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 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 -0.8567 0.0063 0.0122 -0.0128 -0.0216 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 -0.0032 125. (0.00458) 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 0.2974 -0.0142 0.4207 -0.0200 0.6849 0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 -0.0207 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2978 -0.0142 -0.8034 0.0016 -0.0219 0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0032 127. (0.01803) 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 -0.4551 0.0237 -0.0026 0.2958 0.0125 0.4189 0.0178 -0.7254 -0.0308 -0.0110 0.0191 0.0271 0.0039 -0.0203 ( 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 -0.2886 0.0000 -0.4082 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -0.0089 128. (0.00458) 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 0.2974 -0.0142 0.3829 0.0184 -0.7068 0.0125 -0.0059 0.0129 0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 0.0175 129. (0.00458) 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 0.2974 -0.0142 0.3829 0.0184 0.7068 -0.0125 -0.0059 -0.0129 -0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 -0.0175 130. (0.00458) 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 -0.8567 0.0062 -0.0253 0.0256 -0.0001 0.0000 -0.0051 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0228 -0.0037 0.0000 131. (0.01804) 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 0.2963 0.0126 -0.8375 -0.0356 0.0000 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 ( 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 -0.2886 0.0000 0.8163 -0.0001 0.0000 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 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 0.2618 0.0221 0.4080 -0.0072 0.7068 -0.0125 -0.0041 -0.0072 -0.0162 0.0043 -0.0133 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 133. (0.00459) 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 0.2619 0.0221 0.4079 -0.0072 -0.7068 0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0133 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 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 0.2615 0.0221 -0.8162 0.0144 0.0001 0.0000 0.0082 0.0000 0.0000 0.0183 0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 135. (0.01802) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4550 0.0237 -0.0026 -0.8884 -0.0377 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 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 0.8659 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 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 2.63 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.96 1.60 0.035 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 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /135. BD*( 1) C 13 - N 17 2.62 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 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 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 /128. BD*( 1) C 9 - H 10 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 /133. BD*( 1) C 13 - H 15 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 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 0.93 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.93 1.60 0.035 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 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 /126. BD*( 1) C 5 - H 8 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.99 1.60 0.036 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.99 1.60 0.036 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 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 /124. BD*( 1) C 5 - H 6 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 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.59 11.08 0.072 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 /116. RY*( 7) N 17 0.59 11.08 0.072 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 19. CR ( 1) C 9 /118. RY*( 9) N 17 0.79 11.08 0.083 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 0.89 11.08 0.088 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 1.99118 -0.71138 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 45(v),129(v),132(v),125(v) 67(v),89(v),135(g),127(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71138 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 23(v),128(v),133(v),121(v) 67(v),89(v),135(g),123(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 88(v),120(v),126(v),134(v) 44(v),22(v),135(g),123(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71143 123(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71143 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71143 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90674 66(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29154 116(v),36(v),40(v),32(v) 18. CR ( 1) C 5 1.99946 -10.29154 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29155 118(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 68(v),24(v),46(v),90(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69098 24. RY*( 3) C 1 0.00145 0.91459 25. RY*( 4) C 1 0.00027 0.83213 26. RY*( 5) C 1 0.00001 1.99807 27. RY*( 6) C 1 0.00001 1.93093 28. RY*( 7) C 1 0.00001 2.03086 29. RY*( 8) C 1 0.00001 2.16779 30. RY*( 9) C 1 0.00001 2.01748 31. RY*( 10) C 1 0.00000 3.88477 32. RY*( 1) H 2 0.00050 0.46997 33. RY*( 2) H 2 0.00005 2.16756 34. RY*( 3) H 2 0.00005 2.16241 35. RY*( 4) H 2 0.00000 2.77194 36. RY*( 1) H 3 0.00050 0.46987 37. RY*( 2) H 3 0.00005 2.16669 38. RY*( 3) H 3 0.00005 2.16338 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46978 41. RY*( 2) H 4 0.00005 2.16751 42. RY*( 3) H 4 0.00005 2.16260 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69106 45. RY*( 2) C 5 0.00304 0.69098 46. RY*( 3) C 5 0.00145 0.91459 47. RY*( 4) C 5 0.00027 0.83213 48. RY*( 5) C 5 0.00001 1.99816 49. RY*( 6) C 5 0.00001 1.93084 50. RY*( 7) C 5 0.00001 2.03094 51. RY*( 8) C 5 0.00001 2.16770 52. RY*( 9) C 5 0.00001 2.01748 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46977 55. RY*( 2) H 6 0.00005 2.16752 56. RY*( 3) H 6 0.00005 2.16258 57. RY*( 4) H 6 0.00000 2.77203 58. RY*( 1) H 7 0.00050 0.46987 59. RY*( 2) H 7 0.00005 2.16670 60. RY*( 3) H 7 0.00005 2.16337 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46997 63. RY*( 2) H 8 0.00005 2.16755 64. RY*( 3) H 8 0.00005 2.16242 65. RY*( 4) H 8 0.00000 2.77194 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69085 68. RY*( 3) C 9 0.00145 0.91404 69. RY*( 4) C 9 0.00027 0.83259 70. RY*( 5) C 9 0.00002 1.89936 71. RY*( 6) C 9 0.00001 2.02925 72. RY*( 7) C 9 0.00001 1.98716 73. RY*( 8) C 9 0.00001 2.09332 74. RY*( 9) C 9 0.00001 2.13594 75. RY*( 10) C 9 0.00000 3.88462 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00005 2.16700 78. RY*( 3) H 10 0.00005 2.16302 79. RY*( 4) H 10 0.00000 2.77202 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16700 82. RY*( 3) H 11 0.00005 2.16303 83. RY*( 4) H 11 0.00000 2.77201 84. RY*( 1) H 12 0.00050 0.46982 85. RY*( 2) H 12 0.00006 2.17019 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69121 90. RY*( 3) C 13 0.00145 0.91508 91. RY*( 4) C 13 0.00027 0.83164 92. RY*( 5) C 13 0.00001 1.87060 93. RY*( 6) C 13 0.00001 1.87076 94. RY*( 7) C 13 0.00001 2.14546 95. RY*( 8) C 13 0.00002 2.12078 96. RY*( 9) C 13 0.00001 2.13750 97. RY*( 10) C 13 0.00000 3.88498 98. RY*( 1) H 14 0.00050 0.46987 99. RY*( 2) H 14 0.00005 2.16100 100. RY*( 3) H 14 0.00006 2.16911 101. RY*( 4) H 14 0.00000 2.77194 102. RY*( 1) H 15 0.00050 0.46987 103. RY*( 2) H 15 0.00005 2.16100 104. RY*( 3) H 15 0.00006 2.16911 105. RY*( 4) H 15 0.00000 2.77193 106. RY*( 1) H 16 0.00050 0.46998 107. RY*( 2) H 16 0.00006 2.17021 108. RY*( 3) H 16 0.00005 2.15988 109. RY*( 4) H 16 0.00000 2.77186 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57246 113. RY*( 4) N 17 0.00058 2.12417 114. RY*( 5) N 17 0.00058 2.12414 115. RY*( 6) N 17 0.00058 2.12421 116. RY*( 7) N 17 0.00022 0.79003 117. RY*( 8) N 17 0.00022 0.79069 118. RY*( 9) N 17 0.00022 0.78937 119. RY*( 10) N 17 0.00000 3.84410 120. BD*( 1) C 1 - H 2 0.00458 0.27768 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27781 123. BD*( 1) C 1 - N 17 0.01803 0.06148 124. BD*( 1) C 5 - H 6 0.00458 0.27781 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27768 127. BD*( 1) C 5 - N 17 0.01803 0.06148 128. BD*( 1) C 9 - H 10 0.00458 0.27775 129. BD*( 1) C 9 - H 11 0.00458 0.27775 130. BD*( 1) C 9 - H 12 0.00458 0.27782 131. BD*( 1) C 9 - N 17 0.01804 0.06143 132. BD*( 1) C 13 - H 14 0.00459 0.27780 133. BD*( 1) C 13 - H 15 0.00459 0.27780 134. BD*( 1) C 13 - H 16 0.00459 0.27775 135. BD*( 1) C 13 - N 17 0.01802 0.06146 ------------------------------- Total Lewis 41.82967 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-30-6-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\18-Oc t-2012\0\\# rb3lyp/6-31g(d,p) pop=nbo geom=connectivity nosymm\\NMe4 M O\\1,1\C,0,0.27341389,0.92475793,1.23257383\H,0,-0.09549115,1.95063436 ,1.22245264\H,0,-0.09554071,0.40354729,2.11615768\H,0,1.36356243,0.919 51829,1.22348321\C,0,0.27352941,0.92467076,-1.23257581\H,0,1.36367672, 0.91970802,-1.22322393\H,0,-0.09508393,0.40321423,-2.11615715\H,0,-0.0 9563784,1.95045588,-1.22271893\C,0,0.27388341,-1.2102927,0.00007393\H, 0,-0.09480695,-1.71509761,0.89327358\H,0,-0.09469064,-1.71514863,-0.89 314573\H,0,1.36400028,-1.19888248,0.00014391\C,0,-1.73889897,0.2131734 3,-0.00007206\H,0,-2.0915414,-0.30266706,-0.89341276\H,0,-2.0916286,-0 .30251851,0.89332074\H,0,-2.09103123,1.24492565,-0.00017347\N,0,-0.229 35357,0.21294928,0.00000034\\Version=EM64L-G09RevC.01\HF=-214.1812726\ RMSD=2.388e-09\Dipole=0.0001173,-0.0001393,0.0000007\Quadrupole=0.0691 326,0.0474732,-0.1166058,-0.1743378,0.0000012,0.0000059\PG=C01 [X(C4H1 2N1)]\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 4 minutes 33.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 13:33:34 2012.