Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102672/Gau-22672.inp" -scrdir="/home/scan-user-1/run/102672/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22673. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311511.cx1b/rwf -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ NCH34 6-31G Energy ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.37302 -0.32442 0.537 H -2.07775 -0.35952 -0.29403 H -1.33661 -1.29235 1.03729 H -1.66759 0.45108 1.24435 C 0.98713 0.05222 1.14085 H 1.00522 -0.91859 1.63656 H 1.9745 0.28702 0.74275 H 0.674 0.82483 1.84338 C 0.42137 -1.06669 -0.98151 H -0.29749 -1.09648 -1.80058 H 1.41306 -0.82307 -1.36324 H 0.44408 -2.02862 -0.46898 C -0.03549 1.33889 -0.69635 H -0.34026 2.1015 0.02062 H 0.95983 1.56337 -1.08036 H -0.75086 1.29074 -1.51759 N -0.00002 0.00001 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373015 -0.324418 0.537002 2 1 0 -2.077750 -0.359521 -0.294033 3 1 0 -1.336607 -1.292351 1.037294 4 1 0 -1.667587 0.451079 1.244350 5 6 0 0.987130 0.052219 1.140852 6 1 0 1.005217 -0.918588 1.636563 7 1 0 1.974501 0.287022 0.742746 8 1 0 0.673997 0.824826 1.843382 9 6 0 0.421370 -1.066690 -0.981514 10 1 0 -0.297488 -1.096475 -1.800581 11 1 0 1.413060 -0.823073 -1.363243 12 1 0 0.444080 -2.028616 -0.468982 13 6 0 -0.035487 1.338891 -0.696352 14 1 0 -0.340259 2.101496 0.020622 15 1 0 0.959829 1.563372 -1.080358 16 1 0 -0.750861 1.290736 -1.517592 17 7 0 -0.000017 0.000012 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090189 1.786588 0.000000 4 H 1.090188 1.786597 1.786608 0.000000 5 C 2.465111 3.409093 2.686698 2.686508 0.000000 6 H 2.686645 3.680277 2.446009 3.028812 1.090194 7 H 3.409113 4.232454 3.680301 3.680126 1.090194 8 H 2.686568 3.680127 3.028984 2.445719 1.090194 9 C 2.465091 2.686693 2.686446 3.409081 2.465052 10 H 2.686471 2.445837 3.028477 3.680177 3.409072 11 H 3.409076 3.680196 3.680145 4.232421 2.686642 12 H 2.686658 3.029210 2.445772 3.680154 2.686325 13 C 2.465104 2.686504 3.409087 2.686687 2.465074 14 H 2.686688 3.028942 3.680289 2.446055 2.686338 15 H 3.409071 3.680042 4.232401 3.680323 2.686653 16 H 2.686476 2.445625 3.680065 3.028817 3.409085 17 N 1.509558 2.129010 2.129010 2.129012 1.509556 6 7 8 9 10 6 H 0.000000 7 H 1.786593 0.000000 8 H 1.786609 1.786601 0.000000 9 C 2.686473 2.686601 3.409060 0.000000 10 H 3.680033 3.680287 4.232452 1.090190 0.000000 11 H 3.028910 2.445959 3.680249 1.090191 1.786613 12 H 2.445477 3.028639 3.679948 1.090186 1.786607 13 C 3.409072 2.686537 2.686611 2.465128 2.686815 14 H 3.680011 3.028513 2.445620 3.409070 3.680439 15 H 3.680196 2.445882 3.029093 2.686435 3.028919 16 H 4.232448 3.680240 3.680141 2.686813 2.446305 17 N 2.129015 2.129035 2.129019 1.509557 2.129041 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686470 3.409074 0.000000 14 H 3.679988 4.232343 1.090185 0.000000 15 H 2.445519 3.679967 1.090186 1.786607 0.000000 16 H 3.028955 3.680430 1.090190 1.786625 1.786607 17 N 2.129002 2.128963 1.509550 2.128949 2.128977 16 17 16 H 0.000000 17 N 2.129032 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -1.386271 -0.276314 0.529804 2 1 0 -2.087973 -0.283556 -0.304500 3 1 0 -1.387057 -1.246398 1.027246 4 1 0 -1.655979 0.507209 1.238224 5 6 0 0.983099 0.013261 1.145442 6 1 0 0.963922 -0.959022 1.638211 7 1 0 1.980112 0.213505 0.752517 8 1 0 0.694760 0.794579 1.848951 9 6 0 0.387198 -1.078288 -0.982915 10 1 0 -0.328481 -1.079742 -1.805299 11 1 0 1.388769 -0.869439 -1.359417 12 1 0 0.372884 -2.041911 -0.473277 13 6 0 0.015971 1.341343 -0.692343 14 1 0 -0.264438 2.112322 0.025617 15 1 0 1.020487 1.530944 -1.071164 16 1 0 -0.696878 1.321411 -1.516941 17 7 0 -0.000017 0.000013 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168497 4.6168467 4.6166942 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769192321 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181273170 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67850 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27487 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63903 1.63905 1.69268 1.69270 Alpha virt. eigenvalues -- 1.69272 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86850 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92353 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10502 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44135 2.44137 2.44139 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32438 3.32439 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33169 4.33172 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928670 0.390115 0.390116 0.390116 -0.045902 -0.002987 2 H 0.390115 0.499898 -0.023036 -0.023035 0.003860 0.000010 3 H 0.390116 -0.023036 0.499899 -0.023035 -0.002987 0.003154 4 H 0.390116 -0.023035 -0.023035 0.499898 -0.002989 -0.000389 5 C -0.045902 0.003860 -0.002987 -0.002989 4.928683 0.390115 6 H -0.002987 0.000010 0.003154 -0.000389 0.390115 0.499905 7 H 0.003860 -0.000192 0.000010 0.000010 0.390116 -0.023037 8 H -0.002989 0.000010 -0.000388 0.003156 0.390114 -0.023034 9 C -0.045907 -0.002989 -0.002988 0.003860 -0.045913 -0.002990 10 H -0.002987 0.003155 -0.000389 0.000010 0.003861 0.000010 11 H 0.003860 0.000010 0.000010 -0.000192 -0.002987 -0.000389 12 H -0.002989 -0.000388 0.003155 0.000010 -0.002990 0.003157 13 C -0.045905 -0.002990 0.003860 -0.002986 -0.045908 0.003861 14 H -0.002987 -0.000389 0.000010 0.003154 -0.002989 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002988 0.000010 16 H -0.002989 0.003157 0.000011 -0.000389 0.003860 -0.000192 17 N 0.240649 -0.028835 -0.028838 -0.028837 0.240648 -0.028837 7 8 9 10 11 12 1 C 0.003860 -0.002989 -0.045907 -0.002987 0.003860 -0.002989 2 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000388 3 H 0.000010 -0.000388 -0.002988 -0.000389 0.000010 0.003155 4 H 0.000010 0.003156 0.003860 0.000010 -0.000192 0.000010 5 C 0.390116 0.390114 -0.045913 0.003861 -0.002987 -0.002990 6 H -0.023037 -0.023034 -0.002990 0.000010 -0.000389 0.003157 7 H 0.499899 -0.023035 -0.002987 0.000010 0.003154 -0.000389 8 H -0.023035 0.499901 0.003861 -0.000192 0.000010 0.000011 9 C -0.002987 0.003861 4.928679 0.390116 0.390116 0.390117 10 H 0.000010 -0.000192 0.390116 0.499892 -0.023034 -0.023035 11 H 0.003154 0.000010 0.390116 -0.023034 0.499902 -0.023035 12 H -0.000389 0.000011 0.390117 -0.023035 -0.023035 0.499905 13 C -0.002988 -0.002989 -0.045902 -0.002985 -0.002990 0.003861 14 H -0.000389 0.003156 0.003861 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000388 -0.002991 -0.000389 0.003157 0.000011 16 H 0.000010 0.000010 -0.002985 0.003152 -0.000389 0.000010 17 N -0.028835 -0.028836 0.240644 -0.028835 -0.028837 -0.028840 13 14 15 16 17 1 C -0.045905 -0.002987 0.003861 -0.002989 0.240649 2 H -0.002990 -0.000389 0.000010 0.003157 -0.028835 3 H 0.003860 0.000010 -0.000192 0.000011 -0.028838 4 H -0.002986 0.003154 0.000010 -0.000389 -0.028837 5 C -0.045908 -0.002989 -0.002988 0.003860 0.240648 6 H 0.003861 0.000011 0.000010 -0.000192 -0.028837 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028835 8 H -0.002989 0.003156 -0.000388 0.000010 -0.028836 9 C -0.045902 0.003861 -0.002991 -0.002985 0.240644 10 H -0.002985 0.000010 -0.000389 0.003152 -0.028835 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028837 12 H 0.003861 -0.000192 0.000011 0.000010 -0.028840 13 C 4.928667 0.390117 0.390116 0.390116 0.240645 14 H 0.390117 0.499905 -0.023035 -0.023033 -0.028842 15 H 0.390116 -0.023035 0.499902 -0.023034 -0.028839 16 H 0.390116 -0.023033 -0.023034 0.499889 -0.028835 17 N 0.240645 -0.028842 -0.028839 -0.028835 6.780554 Mulliken charges: 1 1 C -0.195605 2 H 0.181627 3 H 0.181627 4 H 0.181627 5 C -0.195603 6 H 0.181622 7 H 0.181628 8 H 0.181623 9 C -0.195602 10 H 0.181630 11 H 0.181623 12 H 0.181622 13 C -0.195599 14 H 0.181622 15 H 0.181624 16 H 0.181630 17 N -0.397095 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349270 9 C 0.349272 13 C 0.349277 17 N -0.397095 Electronic spatial extent (au): = 447.1677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8375 ZZ= -25.8375 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6173 YYY= 0.4229 ZZZ= 0.1379 XYY= 0.1393 XXY= -0.2530 XXZ= 0.7353 XZZ= 0.4776 YZZ= -0.1700 YYZ= -0.8735 XYZ= 0.2282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4039 YYYY= -171.6346 ZZZZ= -178.3884 XXXY= 2.8459 XXXZ= -1.5753 YYYX= -1.7318 YYYZ= -1.8657 ZZZX= 3.7243 ZZZY= 2.3151 XXYY= -62.2293 XXZZ= -55.4608 YYZZ= -55.2343 XXYZ= -0.4493 YYXZ= -2.1477 ZZXY= -1.1136 N-N= 2.130769192321D+02 E-N=-9.116143079711D+02 KE= 2.120109183072D+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: NCH34 6-31G Energy Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13152 5 C 1 px Val( 2p) 0.85848 -0.26823 6 C 1 px Ryd( 3p) 0.00323 0.41762 7 C 1 py Val( 2p) 1.27069 -0.30019 8 C 1 py Ryd( 3p) 0.00308 0.52051 9 C 1 pz Val( 2p) 1.22504 -0.29665 10 C 1 pz Ryd( 3p) 0.00309 0.50911 11 C 1 dxy Ryd( 3d) 0.00032 1.89835 12 C 1 dxz Ryd( 3d) 0.00100 2.18747 13 C 1 dyz Ryd( 3d) 0.00086 2.27524 14 C 1 dx2y2 Ryd( 3d) 0.00119 2.19908 15 C 1 dz2 Ryd( 3d) 0.00040 1.94328 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00024 2.40241 19 H 2 py Ryd( 2p) 0.00006 2.16771 20 H 2 pz Ryd( 2p) 0.00020 2.53233 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00005 2.10365 24 H 3 py Ryd( 2p) 0.00031 2.69437 25 H 3 pz Ryd( 2p) 0.00014 2.30441 26 H 4 S Val( 1S) 0.72994 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00009 2.15416 29 H 4 py Ryd( 2p) 0.00020 2.50036 30 H 4 pz Ryd( 2p) 0.00021 2.44791 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.07185 -0.28478 36 C 5 px Ryd( 3p) 0.00315 0.47088 37 C 5 py Val( 2p) 1.28771 -0.30151 38 C 5 py Ryd( 3p) 0.00307 0.52477 39 C 5 pz Val( 2p) 0.99465 -0.27879 40 C 5 pz Ryd( 3p) 0.00318 0.45162 41 C 5 dxy Ryd( 3d) 0.00028 1.92692 42 C 5 dxz Ryd( 3d) 0.00127 2.11329 43 C 5 dyz Ryd( 3d) 0.00083 2.26462 44 C 5 dx2y2 Ryd( 3d) 0.00097 2.27484 45 C 5 dz2 Ryd( 3d) 0.00040 1.92372 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00005 2.13643 49 H 6 py Ryd( 2p) 0.00030 2.69153 50 H 6 pz Ryd( 2p) 0.00015 2.27446 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00037 2.71253 54 H 7 py Ryd( 2p) 0.00007 2.19246 55 H 7 pz Ryd( 2p) 0.00006 2.19743 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00006 2.17473 59 H 8 py Ryd( 2p) 0.00021 2.50740 60 H 8 pz Ryd( 2p) 0.00023 2.42030 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.25425 -0.29892 66 C 9 px Ryd( 3p) 0.00308 0.51642 67 C 9 py Val( 2p) 1.02799 -0.28138 68 C 9 py Ryd( 3p) 0.00316 0.45991 69 C 9 pz Val( 2p) 1.07196 -0.28478 70 C 9 pz Ryd( 3p) 0.00315 0.47091 71 C 9 dxy Ryd( 3d) 0.00034 1.90481 72 C 9 dxz Ryd( 3d) 0.00087 2.24173 73 C 9 dyz Ryd( 3d) 0.00124 2.14109 74 C 9 dx2y2 Ryd( 3d) 0.00098 2.26781 75 C 9 dz2 Ryd( 3d) 0.00034 1.94798 76 H 10 S Val( 1S) 0.72993 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00017 2.43998 79 H 10 py Ryd( 2p) 0.00005 2.12999 80 H 10 pz Ryd( 2p) 0.00028 2.53245 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00034 2.72941 84 H 11 py Ryd( 2p) 0.00005 2.14771 85 H 11 pz Ryd( 2p) 0.00011 2.22531 86 H 12 S Val( 1S) 0.72995 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47459 88 H 12 px Ryd( 2p) 0.00006 2.16503 89 H 12 py Ryd( 2p) 0.00036 2.67126 90 H 12 pz Ryd( 2p) 0.00009 2.26614 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10844 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.28769 -0.30151 96 C 13 px Ryd( 3p) 0.00307 0.52475 97 C 13 py Val( 2p) 0.88583 -0.27035 98 C 13 py Ryd( 3p) 0.00322 0.42444 99 C 13 pz Val( 2p) 1.18069 -0.29321 100 C 13 pz Ryd( 3p) 0.00311 0.49805 101 C 13 dxy Ryd( 3d) 0.00027 1.91557 102 C 13 dxz Ryd( 3d) 0.00083 2.26478 103 C 13 dyz Ryd( 3d) 0.00114 2.16525 104 C 13 dx2y2 Ryd( 3d) 0.00117 2.20602 105 C 13 dz2 Ryd( 3d) 0.00036 1.95181 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00008 2.21352 109 H 14 py Ryd( 2p) 0.00027 2.46466 110 H 14 pz Ryd( 2p) 0.00015 2.42425 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00031 2.72752 114 H 15 py Ryd( 2p) 0.00008 2.13476 115 H 15 pz Ryd( 2p) 0.00011 2.24015 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00018 2.45034 119 H 16 py Ryd( 2p) 0.00005 2.10735 120 H 16 pz Ryd( 2p) 0.00026 2.54474 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57274 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77527 127 N 17 py Val( 2p) 1.34526 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34527 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00075 1.77243 132 N 17 dxz Ryd( 3d) 0.00100 2.07522 133 N 17 dyz Ryd( 3d) 0.00101 2.08540 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.11192 135 N 17 dz2 Ryd( 3d) 0.00077 1.80401 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 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 -0.48339 1.99947 4.46943 0.01449 6.48339 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28969 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 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5392 -0.0150 -0.0025 -0.0048 -0.6662 0.0212 -0.0005 0.0184 -0.0004 0.0057 0.0123 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 0.0009 0.0149 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 -0.0153 0.0248 0.7643 -0.0086 -0.3875 -0.0025 0.0040 -0.0021 0.0150 0.0159 0.0049 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0038 -0.0198 0.0112 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 -0.1974 -0.0211 0.6231 -0.0159 0.5544 -0.0004 -0.0046 -0.0033 0.0189 -0.0114 0.0023 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0091 -0.0146 -0.0153 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 -0.8158 -0.0346 -0.1626 -0.0069 0.3118 0.0132 -0.0118 0.0227 0.0045 -0.0285 0.0128 ( 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 0.7951 -0.0001 0.1585 0.0000 -0.3039 0.0000 -0.0052 0.0099 0.0020 -0.0125 0.0056 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 0.0265 -0.0179 0.7694 -0.0138 -0.3767 -0.0136 -0.0034 0.0019 0.0136 0.0167 0.0067 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0023 -0.0190 0.0128 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 0.7775 0.0037 0.1583 -0.0026 -0.3241 0.0260 0.0064 -0.0162 -0.0034 0.0138 -0.0043 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0222 -0.0040 0.0046 7. (1.99118) 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 -0.2395 0.0216 0.6180 -0.0107 0.5434 0.0107 -0.0101 -0.0084 0.0167 -0.0085 -0.0002 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0030 -0.0154 -0.0169 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 -0.5786 -0.0246 -0.0078 -0.0003 -0.6741 -0.0286 0.0004 0.0347 0.0005 0.0149 0.0148 ( 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 0.5639 -0.0001 0.0076 0.0000 0.6570 -0.0001 0.0002 0.0153 0.0002 0.0065 0.0065 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 -0.5707 0.0170 0.0113 -0.0193 -0.6393 -0.0061 -0.0021 0.0196 -0.0027 0.0099 0.0053 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0130 0.0030 0.0188 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 0.7880 -0.0071 0.1776 -0.0222 -0.2866 -0.0123 0.0103 -0.0099 -0.0035 0.0152 -0.0087 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0207 -0.0012 0.0101 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 -0.0158 0.0071 -0.7500 -0.0058 0.4145 -0.0247 0.0016 -0.0008 -0.0186 -0.0132 -0.0008 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0008 0.0218 -0.0073 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 0.2279 0.0097 -0.6346 -0.0269 -0.5784 -0.0245 0.0129 0.0117 -0.0327 0.0156 -0.0055 ( 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 -0.2221 0.0000 0.6185 -0.0001 0.5638 -0.0001 0.0057 0.0052 -0.0144 0.0069 -0.0024 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 -0.2221 0.0042 0.5946 0.0132 0.5760 -0.0225 -0.0065 -0.0077 0.0184 -0.0059 0.0071 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0055 -0.0188 -0.0122 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 0.7946 -0.0138 0.1346 0.0214 -0.2918 -0.0071 0.0028 -0.0113 -0.0005 0.0180 -0.0081 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0197 -0.0074 0.0093 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 0.5642 -0.0103 0.0312 -0.0243 0.6444 0.0009 -0.0033 -0.0193 -0.0039 -0.0090 -0.0067 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0139 0.0033 -0.0181 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.0094 -0.0004 -0.7894 -0.0335 0.4074 0.0173 0.0007 -0.0003 -0.0287 -0.0278 -0.0075 ( 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 0.0092 0.0000 0.7693 -0.0001 -0.3971 0.0001 0.0003 -0.0001 -0.0126 -0.0122 -0.0033 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0001 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 0.0002 0.0000 0.0000 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 -0.0002 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 0.0000 0.0000 0.0003 0.0000 -0.0001 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 0.0000 0.0000 -0.0041 -0.1773 0.0215 0.9321 0.0005 0.0224 0.2286 0.0316 -0.1804 -0.1107 -0.0274 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 0.0076 0.3312 0.0010 0.0417 0.0205 0.8884 0.0393 0.2546 0.0244 0.1412 -0.1091 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 0.0070 0.0402 -0.5578 0.0080 -0.1112 -0.0154 0.2132 0.0383 -0.0734 -0.0146 0.0923 -0.0415 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0310 0.7134 -0.0062 0.1422 0.0119 -0.2727 0.0474 -0.0908 -0.0181 0.1142 -0.0513 26. (0.00001) RY*( 5) C 1 s( 0.45%)p12.62( 5.66%)d99.99( 93.89%) 27. (0.00001) RY*( 6) C 1 s( 1.66%)p 4.16( 6.88%)d55.23( 91.46%) 28. (0.00001) RY*( 7) C 1 s( 0.05%)p64.67( 3.23%)d99.99( 96.72%) 29. (0.00001) RY*( 8) C 1 s( 2.94%)p 1.08( 3.19%)d31.89( 93.87%) 30. (0.00001) RY*( 9) C 1 s( 0.54%)p 2.27( 1.22%)d99.99( 98.24%) 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 -0.0351 -0.0018 -0.0299 33. (0.00006) 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 -0.0076 -0.0396 0.0224 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) 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 -0.0182 0.0293 0.0307 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 0.0000 0.0000 -0.0002 -0.0082 0.0219 0.9490 -0.0001 -0.0039 -0.1407 0.0263 -0.2774 -0.0335 -0.0153 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0166 -0.7201 -0.0001 -0.0037 0.0142 0.6182 0.0394 0.0092 -0.0314 0.2071 -0.2308 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 -0.0285 0.3956 -0.0004 0.0053 -0.0332 0.4608 0.0013 0.1126 0.0015 0.0483 0.0479 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 0.0220 -0.5060 0.0003 -0.0068 0.0256 -0.5895 0.0016 0.1393 0.0019 0.0598 0.0592 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 2.30%)d42.54( 97.70%) 49. (0.00002) RY*( 6) C 5 s( 4.16%)p 0.07( 0.31%)d22.98( 95.54%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.69%)d12.00( 92.31%) 51. (0.00001) RY*( 8) C 5 s( 0.71%)p 6.59( 4.71%)d99.99( 94.58%) 52. (0.00001) RY*( 9) C 5 s( 0.76%)p 6.80( 5.19%)d99.99( 94.04%) 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 0.0047 -0.0381 0.0256 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 0.0446 0.0079 -0.0091 59. (0.00006) 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 -0.0060 0.0308 0.0339 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 0.0000 0.0000 0.0207 0.8988 0.0070 0.3042 0.0005 0.0204 0.1216 0.2317 0.0463 -0.1620 0.0437 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0042 0.1834 -0.0136 -0.5904 0.0166 0.7201 0.0755 0.0231 0.0829 0.1763 0.2337 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0112 0.1559 0.0313 -0.4339 0.0285 -0.3954 -0.0417 -0.0381 0.1059 -0.0506 0.0179 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0087 -0.1993 -0.0241 0.5550 -0.0220 0.5058 -0.0517 -0.0471 0.1311 -0.0627 0.0221 70. (0.00001) RY*( 5) C 9 s( 0.54%)p 4.21( 2.29%)d99.99( 97.17%) 71. (0.00001) RY*( 6) C 9 s( 0.41%)p13.64( 5.55%)d99.99( 94.04%) 72. (0.00002) RY*( 7) C 9 s( 3.72%)p 0.31( 1.15%)d25.55( 95.12%) 73. (0.00001) RY*( 8) C 9 s( 0.86%)p 6.68( 5.78%)d99.99( 93.36%) 74. (0.00001) RY*( 9) C 9 s( 0.10%)p54.98( 5.42%)d99.99( 94.48%) 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 -0.0260 -0.0060 -0.0377 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 0.0415 0.0023 -0.0202 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 0.0015 -0.0437 0.0147 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 -0.0002 -0.0068 0.0002 0.0087 -0.2404 0.1906 0.0227 -0.0442 0.0471 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0046 0.0100 0.4353 0.0194 0.8433 0.0291 0.0546 -0.1993 0.1591 0.1731 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0005 0.0065 -0.0389 0.5398 0.0201 -0.2786 0.0022 -0.0011 -0.0928 -0.0899 -0.0243 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0004 -0.0082 0.0300 -0.6903 -0.0155 0.3563 0.0027 -0.0014 -0.1149 -0.1113 -0.0300 92. (0.00001) RY*( 5) C 13 s( 0.00%)p 1.00( 6.11%)d15.37( 93.89%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 94. (0.00001) RY*( 7) C 13 s( 2.74%)p 1.58( 4.34%)d33.89( 92.92%) 95. (0.00001) RY*( 8) C 13 s( 2.70%)p 1.08( 2.92%)d34.91( 94.38%) 96. (0.00001) RY*( 9) C 13 s( 0.19%)p15.86( 3.01%)d99.99( 96.80%) 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 -0.0109 0.0376 0.0245 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) 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 0.0396 0.0148 -0.0187 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 -0.0279 0.0065 -0.0362 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9243 0.0834 0.2642 -0.2605 0.0330 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0793 -0.3836 -0.2459 0.0215 0.8863 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 0.0000 0.0001 0.0000 0.0001 -0.0001 0.0006 0.0004 0.0004 -0.0002 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0003 0.0000 0.0060 0.0712 -0.0185 -0.2213 -0.0048 -0.0572 0.2544 0.1038 -0.9026 -0.0085 -0.2280 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0003 0.0000 -0.0085 -0.1013 -0.0070 -0.0843 0.0167 0.1997 -0.2452 -0.0051 -0.0669 -0.9365 0.0238 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0005 0.0000 0.0171 0.2049 0.0029 0.0353 0.0100 0.1189 0.0808 -0.8867 0.0184 -0.0275 -0.3852 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0048 -0.9709 -0.0558 -0.1162 0.0431 -0.1949 -0.0286 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 -0.0001 0.0000 -0.0048 0.9709 -0.0001 0.0107 0.0000 -0.0002 -0.0608 0.1795 0.0530 -0.0923 0.1003 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0107 -0.0048 0.9708 0.0000 -0.0067 0.0340 0.0526 -0.2125 -0.0826 -0.0371 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( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5392 0.0150 0.0025 0.0048 0.6662 -0.0212 0.0005 -0.0184 0.0004 -0.0057 -0.0123 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 -0.0009 -0.0149 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 0.0153 -0.0248 -0.7643 0.0086 0.3875 0.0025 -0.0040 0.0021 -0.0150 -0.0159 -0.0049 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0038 0.0198 -0.0112 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 0.1974 0.0211 -0.6231 0.0159 -0.5544 0.0004 0.0046 0.0033 -0.0189 0.0114 -0.0023 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0091 0.0146 0.0153 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 -0.8158 -0.0346 -0.1626 -0.0069 0.3118 0.0132 -0.0118 0.0227 0.0045 -0.0285 0.0128 ( 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 0.7951 -0.0001 0.1585 0.0000 -0.3039 0.0000 -0.0052 0.0099 0.0020 -0.0125 0.0056 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 -0.0265 0.0179 -0.7694 0.0138 0.3767 0.0136 0.0034 -0.0019 -0.0136 -0.0167 -0.0067 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0023 0.0190 -0.0128 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 -0.7775 -0.0037 -0.1583 0.0026 0.3241 -0.0260 -0.0064 0.0162 0.0034 -0.0138 0.0043 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0222 0.0040 -0.0046 126. (0.00458) 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 0.2395 -0.0216 -0.6180 0.0107 -0.5434 -0.0107 0.0101 0.0084 -0.0167 0.0085 0.0002 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0030 0.0154 0.0169 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 -0.5786 -0.0246 -0.0078 -0.0003 -0.6741 -0.0286 0.0004 0.0347 0.0005 0.0149 0.0148 ( 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 0.5639 -0.0001 0.0076 0.0000 0.6570 -0.0001 0.0002 0.0153 0.0002 0.0065 0.0065 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 0.5707 -0.0170 -0.0113 0.0193 0.6393 0.0061 0.0021 -0.0196 0.0027 -0.0099 -0.0053 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0130 -0.0030 -0.0188 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 -0.7880 0.0071 -0.1776 0.0222 0.2866 0.0123 -0.0103 0.0099 0.0035 -0.0152 0.0087 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0207 0.0012 -0.0101 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 0.0158 -0.0071 0.7500 0.0058 -0.4145 0.0247 -0.0016 0.0008 0.0186 0.0132 0.0008 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0008 -0.0218 0.0073 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 0.2279 0.0097 -0.6346 -0.0269 -0.5784 -0.0245 0.0129 0.0117 -0.0327 0.0156 -0.0055 ( 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 -0.2221 0.0000 0.6185 -0.0001 0.5638 -0.0001 0.0057 0.0052 -0.0144 0.0069 -0.0024 132. (0.00458) 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 0.2221 -0.0042 -0.5946 -0.0132 -0.5760 0.0225 0.0065 0.0077 -0.0184 0.0059 -0.0071 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0055 0.0188 0.0122 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 -0.7946 0.0138 -0.1346 -0.0214 0.2918 0.0071 -0.0028 0.0113 0.0005 -0.0180 0.0081 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0197 0.0074 -0.0093 134. (0.00458) 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 -0.5642 0.0103 -0.0312 0.0243 -0.6444 -0.0009 0.0033 0.0193 0.0039 0.0090 0.0067 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0139 -0.0033 0.0181 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.0094 -0.0004 -0.7894 -0.0335 0.4074 0.0173 0.0007 -0.0003 -0.0287 -0.0278 -0.0075 ( 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 0.0092 0.0000 0.7693 -0.0001 -0.3971 0.0001 0.0003 -0.0001 -0.0126 -0.0122 -0.0033 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.24 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.22 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.20 1.60 0.039 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 /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 /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 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.27 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.58 1.60 0.027 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.70 1.60 0.030 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.62 1.60 0.028 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.66 1.60 0.029 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 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 /134. BD*( 1) C 13 - H 16 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 0.84 1.60 0.033 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.73 1.60 0.031 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.55 1.60 0.026 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.19 1.60 0.039 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 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 /132. BD*( 1) C 13 - H 14 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 /131. BD*( 1) C 9 - N 17 2.62 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 1.06 1.60 0.037 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.14 1.60 0.038 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.16 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 /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 /117. RY*( 8) N 17 0.75 11.08 0.081 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 0.51 11.08 0.067 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 /118. RY*( 9) N 17 0.70 11.08 0.079 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 -0.71140 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 131(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),66(v),88(v),125(v) 129(v),133(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 23(v),128(v),134(v),120(v) 67(v),131(g),135(g),123(g) 89(v),88(v),66(v) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 89(v),122(v),126(v),132(v) 22(v),44(v),123(g),127(g) 135(g),45(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 67(v),44(v),121(v),124(v) 130(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v),116(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69098 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83219 26. RY*( 5) C 1 0.00001 1.83706 27. RY*( 6) C 1 0.00001 2.05788 28. RY*( 7) C 1 0.00001 2.18455 29. RY*( 8) C 1 0.00001 2.12257 30. RY*( 9) C 1 0.00001 1.94317 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.16993 34. RY*( 3) H 2 0.00005 2.16016 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00005 2.16044 38. RY*( 3) H 3 0.00006 2.16962 39. RY*( 4) H 3 0.00000 2.77205 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16628 42. RY*( 3) H 4 0.00005 2.16378 43. RY*( 4) H 4 0.00000 2.77205 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91453 47. RY*( 4) C 5 0.00027 0.83214 48. RY*( 5) C 5 0.00001 1.90608 49. RY*( 6) C 5 0.00002 2.09856 50. RY*( 7) C 5 0.00001 2.11299 51. RY*( 8) C 5 0.00001 2.16403 52. RY*( 9) C 5 0.00001 1.86354 53. RY*( 10) C 5 0.00000 3.88483 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00005 2.16535 56. RY*( 3) H 6 0.00005 2.16471 57. RY*( 4) H 6 0.00000 2.77205 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15979 61. RY*( 4) H 7 0.00000 2.77205 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00005 2.16319 64. RY*( 3) H 8 0.00005 2.16688 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69100 67. RY*( 2) C 9 0.00304 0.69098 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83217 70. RY*( 5) C 9 0.00001 1.88879 71. RY*( 6) C 9 0.00001 2.12461 72. RY*( 7) C 9 0.00002 2.11170 73. RY*( 8) C 9 0.00001 2.14139 74. RY*( 9) C 9 0.00001 1.87872 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16558 78. RY*( 3) H 10 0.00005 2.16448 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16282 82. RY*( 3) H 11 0.00005 2.16725 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46987 85. RY*( 2) H 12 0.00006 2.16951 86. RY*( 3) H 12 0.00005 2.16057 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83220 92. RY*( 5) C 13 0.00001 1.84485 93. RY*( 6) C 13 0.00001 2.17035 94. RY*( 7) C 13 0.00001 2.07736 95. RY*( 8) C 13 0.00001 2.13199 96. RY*( 9) C 13 0.00001 1.92068 97. RY*( 10) C 13 0.00000 3.88479 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.16994 100. RY*( 3) H 14 0.00005 2.16013 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00005 2.16071 104. RY*( 3) H 15 0.00006 2.16936 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.16911 108. RY*( 3) H 16 0.00005 2.16096 109. RY*( 4) H 16 0.00000 2.77205 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57244 113. RY*( 4) N 17 0.00058 2.12404 114. RY*( 5) N 17 0.00058 2.12409 115. RY*( 6) N 17 0.00058 2.12399 116. RY*( 7) N 17 0.00022 0.79014 117. RY*( 8) N 17 0.00022 0.79016 118. RY*( 9) N 17 0.00022 0.79014 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27780 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27780 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27780 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\20-N ov-2014\0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid= ultrafine\\NCH34 6-31G Energy\\1,1\C,0,-1.373015,-0.324418,0.537002\H, 0,-2.07775,-0.359521,-0.294033\H,0,-1.336607,-1.292351,1.037294\H,0,-1 .667587,0.451079,1.24435\C,0,0.98713,0.052219,1.140852\H,0,1.005217,-0 .918588,1.636563\H,0,1.974501,0.287022,0.742746\H,0,0.673997,0.824826, 1.843382\C,0,0.42137,-1.06669,-0.981514\H,0,-0.297488,-1.096475,-1.800 581\H,0,1.41306,-0.823073,-1.363243\H,0,0.44408,-2.028616,-0.468982\C, 0,-0.035487,1.338891,-0.696352\H,0,-0.340259,2.101496,0.020622\H,0,0.9 59829,1.563372,-1.080358\H,0,-0.750861,1.290736,-1.517592\N,0,-0.00001 7,0.000012,-0.000014\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.18127 32\RMSD=5.355e-09\Dipole=-0.0000008,-0.0000079,-0.0000051\Quadrupole=0 .0002099,-0.000097,-0.0001129,0.0000485,0.0000905,0.000019\PG=C01 [X(C 4H12N1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 17.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:34:29 2014.