Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102676/Gau-24748.inp" -scrdir="/home/scan-user-1/run/102676/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24749. 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.8311539.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; --------------- CN 6-31G Energy --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58561 -0.88781 -1.23684 H -0.65633 -0.25175 -2.1198 H 0.3629 -1.42409 -1.23247 H -1.41699 -1.59191 -1.21502 C -1.97492 0.73916 -0.0007 H -2.7916 0.01765 -0.00036 H -2.02721 1.36041 0.89375 H -2.02694 1.35921 -0.89605 C -0.58597 -0.88601 1.23806 H 0.36254 -1.4224 1.23483 H -0.65686 -0.24877 2.1201 H -1.41745 -1.59014 1.21708 C 0.46828 1.00191 -0.00053 H 0.35376 1.62816 -0.88959 H 0.35378 1.62915 0.88791 N -0.6669 -0.01851 0.00003 C 1.77669 0.35443 -0.00018 N 2.8054 -0.18085 0.00009 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585607 -0.887811 -1.236842 2 1 0 -0.656333 -0.251754 -2.119803 3 1 0 0.362903 -1.424091 -1.232468 4 1 0 -1.416994 -1.591910 -1.215016 5 6 0 -1.974915 0.739163 -0.000701 6 1 0 -2.791602 0.017649 -0.000363 7 1 0 -2.027211 1.360412 0.893749 8 1 0 -2.026941 1.359212 -0.896050 9 6 0 -0.585966 -0.886013 1.238057 10 1 0 0.362544 -1.422399 1.234831 11 1 0 -0.656862 -0.248773 2.120096 12 1 0 -1.417453 -1.590143 1.217083 13 6 0 0.468280 1.001906 -0.000532 14 1 0 0.353755 1.628159 -0.889585 15 1 0 0.353784 1.629150 0.887914 16 7 0 -0.666901 -0.018514 0.000028 17 6 0 1.776692 0.354430 -0.000183 18 7 0 2.805401 -0.180852 0.000088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090500 0.000000 3 H 1.089627 1.789016 0.000000 4 H 1.089695 1.786970 1.787876 0.000000 5 C 2.470884 2.685362 3.415013 2.686957 0.000000 6 H 2.686104 3.020592 3.680706 2.440412 1.089752 7 H 3.416452 3.682374 4.241097 3.679057 1.090287 8 H 2.691226 2.443634 3.683925 3.030329 1.090329 9 C 2.474900 3.417961 2.700625 2.684486 2.470809 10 H 2.700730 3.696226 2.467300 3.032695 3.415056 11 H 3.417964 4.239900 3.696076 3.674886 2.685342 12 H 2.684583 3.674969 3.032745 2.432100 2.686899 13 C 2.492021 2.706978 2.722909 3.428864 2.457282 14 H 2.707969 2.463288 3.071463 3.689214 2.646343 15 H 3.425221 3.688428 3.717309 4.234761 2.646612 16 N 1.513979 2.132650 2.134289 2.124746 1.511614 17 C 2.941589 3.283270 2.584659 3.932390 3.771283 18 N 3.678141 4.059873 3.005101 4.614779 4.868044 6 7 8 9 10 6 H 0.000000 7 H 1.785145 0.000000 8 H 1.785148 1.789799 0.000000 9 C 2.686097 2.691126 3.416410 0.000000 10 H 3.680772 3.683925 4.241185 1.089675 0.000000 11 H 3.020669 2.443616 3.682373 1.090456 1.788933 12 H 2.440380 3.030202 3.679063 1.089775 1.787972 13 C 3.405230 2.675022 2.675023 2.491942 2.722968 14 H 3.643862 2.986799 2.395848 3.425054 3.717408 15 H 3.644094 2.396120 2.987180 2.707725 3.071218 16 N 2.125009 2.133218 2.133259 1.513876 2.134336 17 C 4.580691 4.034946 4.034822 2.941783 2.584994 18 N 5.600522 5.150560 5.150378 3.678477 3.005591 11 12 13 14 15 11 H 0.000000 12 H 1.786954 0.000000 13 C 2.706881 3.428891 0.000000 14 H 3.688143 4.234701 1.093492 0.000000 15 H 2.462980 3.689103 1.093563 1.777499 0.000000 16 N 2.132559 2.124751 1.526399 2.131826 2.131886 17 C 3.283538 3.932641 1.459852 2.106697 2.106726 18 N 4.060334 4.615157 2.619361 3.174052 3.174078 16 17 18 16 N 0.000000 17 C 2.471889 0.000000 18 N 3.476095 1.159642 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585607 -0.887811 -1.236842 2 1 0 -0.656333 -0.251754 -2.119803 3 1 0 0.362903 -1.424091 -1.232468 4 1 0 -1.416994 -1.591910 -1.215016 5 6 0 -1.974915 0.739163 -0.000701 6 1 0 -2.791602 0.017649 -0.000363 7 1 0 -2.027211 1.360412 0.893749 8 1 0 -2.026941 1.359212 -0.896050 9 6 0 -0.585966 -0.886013 1.238057 10 1 0 0.362544 -1.422399 1.234831 11 1 0 -0.656862 -0.248773 2.120096 12 1 0 -1.417453 -1.590143 1.217083 13 6 0 0.468280 1.001906 -0.000532 14 1 0 0.353755 1.628159 -0.889585 15 1 0 0.353784 1.629150 0.887914 16 7 0 -0.666901 -0.018514 0.000028 17 6 0 1.776692 0.354430 -0.000183 18 7 0 2.805401 -0.180852 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764922 1.7565331 1.7397952 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9074409344 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. 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) = -306.393763801 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0099 ********************************************************************** 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) (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) (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 -- -14.66835 -14.51516 -10.47139 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21468 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61721 -0.60854 Alpha occ. eigenvalues -- -0.60034 -0.59335 -0.59178 -0.59112 -0.52555 Alpha occ. eigenvalues -- -0.50891 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14119 -0.12382 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02021 -0.01672 0.00412 0.01288 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17191 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28842 0.29390 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41896 0.44265 0.47139 0.49040 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54756 0.57855 0.58817 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63653 0.64204 0.66894 Alpha virt. eigenvalues -- 0.68194 0.68249 0.69544 0.71479 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74518 0.77622 0.77827 0.80150 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99766 1.02748 1.09796 Alpha virt. eigenvalues -- 1.24650 1.25279 1.26099 1.26316 1.29060 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37107 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55027 1.60003 1.60935 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65749 1.66707 1.68695 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77189 1.81554 1.82006 1.82652 1.83826 Alpha virt. eigenvalues -- 1.86025 1.86802 1.89080 1.89091 1.90516 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94659 1.97166 2.07533 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16833 2.20411 2.21353 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40796 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45539 2.46557 2.47907 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61612 2.65559 2.67041 2.67457 2.71160 Alpha virt. eigenvalues -- 2.71234 2.73172 2.76833 2.80026 2.94405 Alpha virt. eigenvalues -- 2.99817 3.03130 3.03353 3.15002 3.19425 Alpha virt. eigenvalues -- 3.20228 3.21976 3.22347 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31099 3.90476 3.97321 4.09730 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33553 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953243 0.388583 0.387882 0.389951 -0.043497 -0.003010 2 H 0.388583 0.497756 -0.021637 -0.022777 -0.002726 -0.000379 3 H 0.387882 -0.021637 0.469135 -0.020524 0.003514 -0.000007 4 H 0.389951 -0.022777 -0.020524 0.490783 -0.002939 0.002965 5 C -0.043497 -0.002726 0.003514 -0.002939 4.926259 0.391923 6 H -0.003010 -0.000379 -0.000007 0.002965 0.391923 0.488276 7 H 0.003737 0.000012 -0.000174 0.000032 0.389372 -0.022246 8 H -0.002931 0.003107 0.000025 -0.000404 0.389367 -0.022247 9 C -0.044239 0.003662 -0.002680 -0.003286 -0.043502 -0.003009 10 H -0.002682 0.000029 0.002657 -0.000363 0.003514 -0.000007 11 H 0.003663 -0.000188 0.000029 0.000030 -0.002728 -0.000379 12 H -0.003288 0.000030 -0.000363 0.003277 -0.002940 0.002966 13 C -0.042354 -0.001303 -0.006128 0.003877 -0.045876 0.003615 14 H -0.002917 0.003118 -0.000257 -0.000047 -0.002245 -0.000018 15 H 0.003578 0.000015 0.000103 -0.000144 -0.002246 -0.000018 16 N 0.229808 -0.029743 -0.027980 -0.028149 0.234974 -0.028042 17 C -0.005731 -0.001204 0.009693 0.000177 0.004182 -0.000216 18 N -0.001588 -0.000019 0.002231 0.000025 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003737 -0.002931 -0.044239 -0.002682 0.003663 -0.003288 2 H 0.000012 0.003107 0.003662 0.000029 -0.000188 0.000030 3 H -0.000174 0.000025 -0.002680 0.002657 0.000029 -0.000363 4 H 0.000032 -0.000404 -0.003286 -0.000363 0.000030 0.003277 5 C 0.389372 0.389367 -0.043502 0.003514 -0.002728 -0.002940 6 H -0.022246 -0.022247 -0.003009 -0.000007 -0.000379 0.002966 7 H 0.495936 -0.023096 -0.002931 0.000025 0.003108 -0.000404 8 H -0.023096 0.495944 0.003737 -0.000174 0.000012 0.000032 9 C -0.002931 0.003737 4.953262 0.387882 0.388587 0.389947 10 H 0.000025 -0.000174 0.387882 0.469148 -0.021644 -0.020521 11 H 0.003108 0.000012 0.388587 -0.021644 0.497766 -0.022778 12 H -0.000404 0.000032 0.389947 -0.020521 -0.022778 0.490794 13 C -0.003096 -0.003100 -0.042358 -0.006125 -0.001307 0.003878 14 H -0.000471 0.003455 0.003579 0.000103 0.000016 -0.000144 15 H 0.003453 -0.000470 -0.002918 -0.000257 0.003120 -0.000047 16 N -0.028729 -0.028726 0.229816 -0.027977 -0.029746 -0.028152 17 C 0.000126 0.000126 -0.005728 0.009687 -0.001202 0.000176 18 N 0.000001 0.000001 -0.001585 0.002228 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.042354 -0.002917 0.003578 0.229808 -0.005731 -0.001588 2 H -0.001303 0.003118 0.000015 -0.029743 -0.001204 -0.000019 3 H -0.006128 -0.000257 0.000103 -0.027980 0.009693 0.002231 4 H 0.003877 -0.000047 -0.000144 -0.028149 0.000177 0.000025 5 C -0.045876 -0.002245 -0.002246 0.234974 0.004182 -0.000043 6 H 0.003615 -0.000018 -0.000018 -0.028042 -0.000216 0.000000 7 H -0.003096 -0.000471 0.003453 -0.028729 0.000126 0.000001 8 H -0.003100 0.003455 -0.000470 -0.028726 0.000126 0.000001 9 C -0.042358 0.003579 -0.002918 0.229816 -0.005728 -0.001585 10 H -0.006125 0.000103 -0.000257 -0.027977 0.009687 0.002228 11 H -0.001307 0.000016 0.003120 -0.029746 -0.001202 -0.000019 12 H 0.003878 -0.000144 -0.000047 -0.028152 0.000176 0.000025 13 C 5.056407 0.386243 0.386230 0.221254 0.258853 -0.080165 14 H 0.386243 0.471655 -0.020935 -0.031020 -0.029253 -0.000374 15 H 0.386230 -0.020935 0.471663 -0.031019 -0.029251 -0.000373 16 N 0.221254 -0.031020 -0.031019 6.853245 -0.037561 -0.001098 17 C 0.258853 -0.029253 -0.029251 -0.037561 4.680746 0.792240 18 N -0.080165 -0.000374 -0.000373 -0.001098 0.792240 6.683002 Mulliken charges: 1 1 C -0.208210 2 H 0.183663 3 H 0.204479 4 H 0.187516 5 C -0.194361 6 H 0.189832 7 H 0.185346 8 H 0.185342 9 C -0.208236 10 H 0.204477 11 H 0.183661 12 H 0.187512 13 C -0.088543 14 H 0.219512 15 H 0.219515 16 N -0.411155 17 C 0.354140 18 N -0.394490 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367449 5 C 0.366159 9 C 0.367413 13 C 0.350484 16 N -0.411155 17 C 0.354140 18 N -0.394490 Electronic spatial extent (au): = 802.1728 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6746 Y= 1.0109 Z= -0.0006 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9013 YY= -33.6703 ZZ= -34.6167 XY= 1.8531 XZ= -0.0006 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5052 YY= 2.7258 ZZ= 1.7794 XY= 1.8531 XZ= -0.0006 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0441 YYY= 1.2380 ZZZ= 0.0022 XYY= -5.5351 XXY= 5.1586 XXZ= -0.0034 XZZ= -5.7464 YZZ= -0.9991 YYZ= -0.0023 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1506 YYYY= -189.5927 ZZZZ= -178.0722 XXXY= 9.8049 XXXZ= -0.0016 YYYX= 3.1035 YYYZ= 0.0130 ZZZX= -0.0007 ZZZY= -0.0089 XXYY= -126.8829 XXZZ= -134.7230 YYZZ= -55.9455 XXYZ= -0.0069 YYXZ= -0.0011 ZZXY= 0.0564 N-N= 3.159074409344D+02 E-N=-1.330073847862D+03 KE= 3.033942692780D+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: CN 6-31G Energy Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30175 2 C 1 S Val( 2S) 1.11896 -0.48845 3 C 1 S Ryd( 3S) 0.00134 1.10039 4 C 1 S Ryd( 4S) 0.00001 4.12379 5 C 1 px Val( 2p) 1.29633 -0.31274 6 C 1 px Ryd( 3p) 0.00298 0.51963 7 C 1 py Val( 2p) 1.12025 -0.29928 8 C 1 py Ryd( 3p) 0.00328 0.48117 9 C 1 pz Val( 2p) 0.93885 -0.28519 10 C 1 pz Ryd( 3p) 0.00334 0.43157 11 C 1 dxy Ryd( 3d) 0.00088 2.32155 12 C 1 dxz Ryd( 3d) 0.00017 1.84521 13 C 1 dyz Ryd( 3d) 0.00135 2.18394 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97363 15 C 1 dz2 Ryd( 3d) 0.00085 2.14317 16 H 2 S Val( 1S) 0.72951 -0.10259 17 H 2 S Ryd( 2S) 0.00050 0.46724 18 H 2 px Ryd( 2p) 0.00006 2.16572 19 H 2 py Ryd( 2p) 0.00012 2.34244 20 H 2 pz Ryd( 2p) 0.00033 2.56914 21 H 3 S Val( 1S) 0.71681 -0.09011 22 H 3 S Ryd( 2S) 0.00062 0.50403 23 H 3 px Ryd( 2p) 0.00030 2.66998 24 H 3 py Ryd( 2p) 0.00016 2.32601 25 H 3 pz Ryd( 2p) 0.00005 2.11680 26 H 4 S Val( 1S) 0.72528 -0.09948 27 H 4 S Ryd( 2S) 0.00048 0.46684 28 H 4 px Ryd( 2p) 0.00022 2.54482 29 H 4 py Ryd( 2p) 0.00022 2.42866 30 H 4 pz Ryd( 2p) 0.00005 2.10642 31 C 5 S Cor( 1S) 1.99946 -10.30719 32 C 5 S Val( 2S) 1.11682 -0.49282 33 C 5 S Ryd( 3S) 0.00127 1.11981 34 C 5 S Ryd( 4S) 0.00001 4.12126 35 C 5 px Val( 2p) 0.90259 -0.28771 36 C 5 px Ryd( 3p) 0.00338 0.42951 37 C 5 py Val( 2p) 1.16309 -0.30779 38 C 5 py Ryd( 3p) 0.00327 0.48282 39 C 5 pz Val( 2p) 1.28865 -0.31673 40 C 5 pz Ryd( 3p) 0.00302 0.51320 41 C 5 dxy Ryd( 3d) 0.00123 2.19099 42 C 5 dxz Ryd( 3d) 0.00017 1.85131 43 C 5 dyz Ryd( 3d) 0.00094 2.31919 44 C 5 dx2y2 Ryd( 3d) 0.00047 1.93859 45 C 5 dz2 Ryd( 3d) 0.00092 2.16087 46 H 6 S Val( 1S) 0.72218 -0.10118 47 H 6 S Ryd( 2S) 0.00046 0.46226 48 H 6 px Ryd( 2p) 0.00029 2.50020 49 H 6 py Ryd( 2p) 0.00015 2.41891 50 H 6 pz Ryd( 2p) 0.00006 2.15936 51 H 7 S Val( 1S) 0.72825 -0.10594 52 H 7 S Ryd( 2S) 0.00051 0.46544 53 H 7 px Ryd( 2p) 0.00006 2.10110 54 H 7 py Ryd( 2p) 0.00018 2.36609 55 H 7 pz Ryd( 2p) 0.00026 2.59740 56 H 8 S Val( 1S) 0.72825 -0.10598 57 H 8 S Ryd( 2S) 0.00051 0.46548 58 H 8 px Ryd( 2p) 0.00006 2.10105 59 H 8 py Ryd( 2p) 0.00018 2.36519 60 H 8 pz Ryd( 2p) 0.00026 2.59823 61 C 9 S Cor( 1S) 1.99946 -10.30174 62 C 9 S Val( 2S) 1.11893 -0.48844 63 C 9 S Ryd( 3S) 0.00134 1.10036 64 C 9 S Ryd( 4S) 0.00001 4.12385 65 C 9 px Val( 2p) 1.29635 -0.31277 66 C 9 px Ryd( 3p) 0.00299 0.51968 67 C 9 py Val( 2p) 1.12098 -0.29934 68 C 9 py Ryd( 3p) 0.00328 0.48132 69 C 9 pz Val( 2p) 0.93819 -0.28513 70 C 9 pz Ryd( 3p) 0.00334 0.43138 71 C 9 dxy Ryd( 3d) 0.00088 2.32154 72 C 9 dxz Ryd( 3d) 0.00017 1.84517 73 C 9 dyz Ryd( 3d) 0.00135 2.18424 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.97371 75 C 9 dz2 Ryd( 3d) 0.00085 2.14282 76 H 10 S Val( 1S) 0.71679 -0.09015 77 H 10 S Ryd( 2S) 0.00062 0.50401 78 H 10 px Ryd( 2p) 0.00030 2.66984 79 H 10 py Ryd( 2p) 0.00016 2.32609 80 H 10 pz Ryd( 2p) 0.00005 2.11673 81 H 11 S Val( 1S) 0.72951 -0.10255 82 H 11 S Ryd( 2S) 0.00050 0.46722 83 H 11 px Ryd( 2p) 0.00006 2.16578 84 H 11 py Ryd( 2p) 0.00012 2.34345 85 H 11 pz Ryd( 2p) 0.00033 2.56826 86 H 12 S Val( 1S) 0.72527 -0.09954 87 H 12 S Ryd( 2S) 0.00048 0.46689 88 H 12 px Ryd( 2p) 0.00022 2.54475 89 H 12 py Ryd( 2p) 0.00022 2.42863 90 H 12 pz Ryd( 2p) 0.00005 2.10629 91 C 13 S Cor( 1S) 1.99915 -10.34205 92 C 13 S Val( 2S) 1.05527 -0.47723 93 C 13 S Ryd( 3S) 0.00201 1.23120 94 C 13 S Ryd( 4S) 0.00004 4.18104 95 C 13 px Val( 2p) 0.92137 -0.31016 96 C 13 px Ryd( 3p) 0.00333 0.47121 97 C 13 py Val( 2p) 1.04672 -0.32368 98 C 13 py Ryd( 3p) 0.00184 0.45367 99 C 13 pz Val( 2p) 1.31920 -0.34817 100 C 13 pz Ryd( 3p) 0.00431 0.69614 101 C 13 dxy Ryd( 3d) 0.00140 2.07491 102 C 13 dxz Ryd( 3d) 0.00037 1.82424 103 C 13 dyz Ryd( 3d) 0.00100 2.29072 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95695 105 C 13 dz2 Ryd( 3d) 0.00095 2.10097 106 H 14 S Val( 1S) 0.68975 -0.10782 107 H 14 S Ryd( 2S) 0.00091 0.44774 108 H 14 px Ryd( 2p) 0.00006 2.16040 109 H 14 py Ryd( 2p) 0.00019 2.37892 110 H 14 pz Ryd( 2p) 0.00027 2.59147 111 H 15 S Val( 1S) 0.68973 -0.10788 112 H 15 S Ryd( 2S) 0.00091 0.44780 113 H 15 px Ryd( 2p) 0.00006 2.16040 114 H 15 py Ryd( 2p) 0.00019 2.37947 115 H 15 pz Ryd( 2p) 0.00027 2.59075 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25954 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53823 119 N 16 S Ryd( 4S) 0.00001 3.83137 120 N 16 px Val( 2p) 1.32830 -0.51445 121 N 16 px Ryd( 3p) 0.00033 0.76758 122 N 16 py Val( 2p) 1.33981 -0.51463 123 N 16 py Ryd( 3p) 0.00044 0.79824 124 N 16 pz Val( 2p) 1.35548 -0.51535 125 N 16 pz Ryd( 3p) 0.00039 0.82630 126 N 16 dxy Ryd( 3d) 0.00110 2.10121 127 N 16 dxz Ryd( 3d) 0.00070 1.70621 128 N 16 dyz Ryd( 3d) 0.00101 2.11361 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80863 130 N 16 dz2 Ryd( 3d) 0.00103 2.01858 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83806 -0.32315 133 C 17 S Ryd( 3S) 0.00738 0.93435 134 C 17 S Ryd( 4S) 0.00029 3.48951 135 C 17 px Val( 2p) 0.99191 -0.15440 136 C 17 px Ryd( 3p) 0.01578 0.56762 137 C 17 py Val( 2p) 0.97787 -0.24499 138 C 17 py Ryd( 3p) 0.00535 0.53279 139 C 17 pz Val( 2p) 0.95089 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46881 141 C 17 dxy Ryd( 3d) 0.00047 2.51503 142 C 17 dxz Ryd( 3d) 0.00055 2.09242 143 C 17 dyz Ryd( 3d) 0.00028 1.73466 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37284 145 C 17 dz2 Ryd( 3d) 0.00019 1.95617 146 N 18 S Cor( 1S) 1.99966 -14.24953 147 N 18 S Val( 2S) 1.59683 -0.75084 148 N 18 S Ryd( 3S) 0.00415 1.73388 149 N 18 S Ryd( 4S) 0.00000 3.91895 150 N 18 px Val( 2p) 1.39897 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64312 152 N 18 py Val( 2p) 1.11088 -0.31117 153 N 18 py Ryd( 3p) 0.00093 0.64928 154 N 18 pz Val( 2p) 1.05918 -0.30482 155 N 18 pz Ryd( 3p) 0.00023 0.65134 156 N 18 dxy Ryd( 3d) 0.00411 2.03442 157 N 18 dxz Ryd( 3d) 0.00350 1.69258 158 N 18 dyz Ryd( 3d) 0.00082 1.61293 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86780 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48852 1.99946 4.47439 0.01467 6.48852 H 2 0.26948 0.00000 0.72951 0.00101 0.73052 H 3 0.28206 0.00000 0.71681 0.00113 0.71794 H 4 0.27374 0.00000 0.72528 0.00098 0.72626 C 5 -0.48530 1.99946 4.47115 0.01468 6.48530 H 6 0.27686 0.00000 0.72218 0.00096 0.72314 H 7 0.27073 0.00000 0.72825 0.00101 0.72927 H 8 0.27074 0.00000 0.72825 0.00101 0.72926 C 9 -0.48858 1.99946 4.47445 0.01468 6.48858 H 10 0.28208 0.00000 0.71679 0.00113 0.71792 H 11 0.26948 0.00000 0.72951 0.00101 0.73052 H 12 0.27376 0.00000 0.72527 0.00098 0.72624 C 13 -0.35760 1.99915 4.34256 0.01589 6.35760 H 14 0.30882 0.00000 0.68975 0.00143 0.69118 H 15 0.30884 0.00000 0.68973 0.00143 0.69116 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20868 1.99940 3.75873 0.03319 5.79132 N 18 -0.18625 1.99966 5.16586 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87160 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87160 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68734 0.31266 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69128 ( 99.228% of 40) ================== ============================ Total Lewis 53.68734 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23956 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31266 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99102) BD ( 1) C 1 - H 2 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0569 0.0020 0.5146 -0.0250 -0.6833 -0.0117 -0.0019 0.0023 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 0.0211 2. (1.98996) BD ( 1) C 1 - H 3 ( 64.14%) 0.8009* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7482 -0.0135 -0.4117 -0.0088 0.0181 -0.0227 -0.0149 0.0039 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 0.0033 3. (1.98975) BD ( 1) C 1 - H 4 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6588 -0.0134 0.5465 0.0062 -0.0309 0.0220 -0.0184 0.0040 0.0034 -0.0058 0.0110 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0032 4. (1.98448) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0439 0.0037 -0.5145 -0.0216 -0.7265 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0203 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0512 0.0011 0.4942 0.0009 0.7066 -0.0008 0.0011 0.0019 -0.0140 0.0045 -0.0092 5. (1.98974) BD ( 1) C 5 - H 6 ( 63.82%) 0.7988* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6315 -0.0112 -0.5788 0.0241 0.0003 0.0000 0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 0.0000 6. (1.99104) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0234 -0.0248 0.4841 0.0045 0.7064 -0.0116 0.0018 0.0020 0.0177 -0.0057 0.0132 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 7. (1.99104) BD ( 1) C 5 - H 8 ( 63.55%) 0.7972* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0232 -0.0248 0.4831 0.0045 -0.7071 0.0116 0.0018 -0.0021 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 8. (1.98350) BD ( 1) C 5 - N 16 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4418 0.0219 -0.0004 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7474 0.0013 -0.4346 0.0042 0.0004 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 9. (1.98996) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7482 -0.0135 -0.4118 -0.0088 -0.0172 0.0227 -0.0149 -0.0039 0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0033 10. (1.99102) BD ( 1) C 9 - H 11 ( 63.48%) 0.7968* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0571 0.0020 0.5155 -0.0250 0.6826 0.0118 -0.0019 -0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 -0.0211 11. (1.98975) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6588 -0.0134 0.5465 0.0061 0.0302 -0.0220 -0.0184 -0.0040 -0.0033 -0.0058 0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 0.0032 12. (1.98448) BD ( 1) C 9 - N 16 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 0.0037 -0.5135 -0.0215 0.7272 0.0328 0.0018 -0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0510 0.0011 0.4932 0.0009 -0.7073 0.0008 0.0011 -0.0019 0.0140 0.0045 -0.0092 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.0962 0.0138 0.4783 0.0127 -0.7069 0.0193 -0.0025 0.0019 -0.0161 -0.0036 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 0.0180 14. (1.97039) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.0962 0.0139 0.4790 0.0127 0.7064 -0.0193 -0.0025 -0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0153 -0.0180 15. (1.97746) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.6428 -0.0249 -0.6135 -0.0174 0.0003 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 64.52%) 0.8033* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.6601 -0.0021 0.5685 0.0038 -0.0003 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.7524 0.0109 -0.4035 0.0128 0.0002 0.0000 -0.0205 0.0000 0.0000 0.0105 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6222 0.0128 0.3031 0.0093 -0.0002 0.0000 -0.0114 0.0000 0.0000 0.0124 -0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6290 0.0592 -0.3471 -0.0266 0.0002 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.14%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3231 0.0044 -0.0001 0.0000 -0.0412 0.0000 0.0000 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.9996 -0.0159 0.0000 0.0192 -0.0134 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0278 0.0000 0.0000 19. (1.96826) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4601 -0.0087 0.8868 -0.0209 -0.0005 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4499 0.0058 0.8905 0.0143 -0.0005 0.0000 -0.0386 0.0000 0.0000 -0.0506 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.5930 -0.0232 -0.3128 0.0146 0.0002 0.0000 0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0018 0.0029 0.1148 -0.0159 -0.7863 0.0128 0.5279 0.0282 0.0284 -0.1287 0.0626 0.2581 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0071 -0.0035 -0.0226 -0.9456 -0.0032 -0.1210 -0.0005 0.0303 -0.2313 -0.1820 -0.0196 0.0496 0.0128 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0225 0.0269 -0.3311 0.0378 -0.5255 0.0180 0.0041 0.1137 -0.0345 0.0389 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5871 0.1776 0.0013 -0.0362 -0.0200 0.4347 -0.0291 0.6287 -0.0071 0.0019 0.1511 -0.0762 0.0898 32. (0.00002) RY*( 5) C 1 s( 0.73%)p 7.87( 5.71%)d99.99( 93.57%) 33. (0.00002) RY*( 6) C 1 s( 0.14%)p22.61( 3.17%)d99.99( 96.69%) 34. (0.00002) RY*( 7) C 1 s( 3.54%)p 0.68( 2.43%)d26.54( 94.03%) 35. (0.00001) RY*( 8) C 1 s( 1.08%)p 0.72( 0.78%)d91.27( 98.15%) 36. (0.00002) RY*( 9) C 1 s( 3.65%)p 1.72( 6.30%)d24.64( 90.05%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 38. (0.00050) RY*( 1) H 2 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0013 0.0108 -0.0408 39. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 42. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0358 -0.0168 43. (0.00006) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 44. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 45. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 -0.0119 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 50. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0135 0.4833 0.0191 0.8228 0.0000 -0.0020 0.1831 -0.0004 0.0005 0.2238 -0.0727 51. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0007 0.0000 0.0020 0.0206 0.9503 0.0005 0.2143 -0.2248 0.0005 0.0002 52. (0.00137) RY*( 3) C 5 s( 61.04%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7812 0.0068 0.0375 -0.5285 -0.0232 0.2991 0.0000 -0.0002 -0.0893 0.0001 -0.0001 0.0690 -0.0779 53. (0.00027) RY*( 4) C 5 s( 36.54%)p 1.66( 60.47%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1891 -0.0301 0.6632 0.0180 -0.4045 0.0000 0.0004 -0.1089 0.0002 -0.0001 0.1014 -0.0880 54. (0.00002) RY*( 5) C 5 s( 2.93%)p 1.24( 3.64%)d31.90( 93.43%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 56. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 4.87%)d19.53( 95.13%) 57. (0.00002) RY*( 8) C 5 s( 1.51%)p 3.35( 5.07%)d61.79( 93.42%) 58. (0.00001) RY*( 9) C 5 s( 2.14%)p 0.28( 0.59%)d45.41( 97.27%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00046) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0362 -0.0229 0.0000 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0239 0.0183 0.0341 65. (0.00005) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 66. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00051) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0239 0.0182 -0.0341 69. (0.00005) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 70. (0.00005) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 71. (0.00000) RY*( 4) H 8 s( 0.24%)p99.99( 99.76%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0029 0.1150 -0.0159 -0.7871 -0.0128 -0.5267 0.0281 -0.0286 0.1294 0.0624 0.2578 73. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0073 -0.0035 -0.0226 -0.9456 -0.0032 -0.1211 0.0005 -0.0304 -0.2311 0.1823 0.0196 0.0495 0.0129 74. (0.00149) RY*( 3) C 9 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0031 0.0224 0.0268 -0.3303 -0.0378 0.5260 0.0181 -0.0042 -0.1136 -0.0344 0.0392 75. (0.00029) RY*( 4) C 9 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0013 -0.0360 -0.0200 0.4338 0.0292 -0.6293 -0.0070 -0.0020 -0.1510 -0.0760 0.0901 76. (0.00002) RY*( 5) C 9 s( 0.72%)p 7.87( 5.69%)d99.99( 93.58%) 77. (0.00002) RY*( 6) C 9 s( 0.14%)p22.48( 3.18%)d99.99( 96.68%) 78. (0.00002) RY*( 7) C 9 s( 3.54%)p 0.69( 2.45%)d26.59( 94.02%) 79. (0.00001) RY*( 8) C 9 s( 1.07%)p 0.72( 0.77%)d91.75( 98.16%) 80. (0.00002) RY*( 9) C 9 s( 3.67%)p 1.71( 6.28%)d24.56( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 82. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0358 0.0170 83. (0.00006) RY*( 2) H 10 s( 0.13%)p99.99( 99.87%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0013 0.0108 0.0408 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 0.0120 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0005 0.0324 0.9535 0.0000 -0.0852 -0.2872 0.0002 0.0003 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.86( 10.83%) 0.0000 -0.0011 0.0802 0.0293 -0.0072 0.8388 -0.0190 -0.4248 0.0000 0.0003 0.0169 -0.0001 -0.0001 -0.3189 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0108 -0.0140 0.0433 -0.0290 0.3169 0.0000 -0.0001 -0.0974 0.0000 -0.0001 -0.0853 -0.0427 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.66( 51.98%)d27.33( 46.33%) 0.0000 0.0128 0.1262 -0.0294 0.0065 -0.4664 0.0027 -0.5497 0.0000 0.0003 -0.4802 0.0003 -0.0001 -0.4444 0.1878 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0004 0.0000 0.0001 -0.0004 0.0000 -0.0008 -0.0100 0.0261 0.0005 -0.9318 0.3619 0.0001 -0.0006 99. (0.00037) RY*( 6) C 13 s( 8.26%)p 4.68( 38.62%)d 6.43( 53.12%) 0.0000 0.0090 0.2872 -0.0054 0.0355 -0.2237 0.0261 -0.5781 0.0000 0.0003 0.6574 0.0010 -0.0006 0.2333 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.43( 10.30%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1216 -0.0235 -0.0700 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.67( 98.64%) 106. (0.00005) RY*( 3) H 14 s( 0.43%)p99.99( 99.57%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.1216 -0.0234 0.0700 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.67( 98.64%) 110. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00075) RY*( 1) N 16 s( 72.08%)p 0.10( 6.86%)d 0.29( 21.06%) 0.0000 0.0011 0.8490 -0.0029 0.0045 -0.2228 0.0009 0.1377 0.0000 0.0002 -0.2731 -0.0001 0.0000 -0.3458 -0.1278 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.85%)d 3.19( 76.15%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0070 0.4883 0.0005 0.7600 0.4288 0.0001 0.0004 114. (0.00068) RY*( 3) N 16 s( 14.43%)p 0.02( 0.23%)d 5.91( 85.34%) 0.0000 0.0008 0.3792 0.0225 0.0008 0.0337 0.0074 -0.0328 0.0000 0.0005 0.0476 -0.0025 0.0029 0.5991 0.7016 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0017 0.0000 0.0000 0.0004 0.0000 -0.0006 -0.0163 -0.3164 0.0001 0.6122 -0.7245 0.0023 0.0024 116. (0.00061) RY*( 5) N 16 s( 5.13%)p 7.62( 39.11%)d10.87( 55.76%) 0.0000 0.0008 0.2236 -0.0362 0.0101 0.3906 -0.0126 -0.4881 0.0000 0.0005 -0.2047 -0.0003 0.0003 0.4667 -0.5458 117. (0.00057) RY*( 6) N 16 s( 6.33%)p 0.42( 2.64%)d14.37( 91.02%) 0.0000 0.0000 0.2508 0.0209 -0.0184 -0.1032 -0.0114 0.1237 0.0000 0.0000 0.8946 -0.0003 -0.0003 0.1362 -0.3023 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.24( 53.59%)d26.92( 44.75%) 0.0000 0.0004 0.1156 -0.0571 -0.0046 0.3069 0.0101 -0.6645 0.0000 0.0006 0.2820 -0.0006 -0.0002 -0.5176 0.3163 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0043 0.0000 0.0020 0.0092 -0.8133 0.0003 0.2182 0.5393 -0.0013 -0.0003 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.22%)d 2.02( 1.86%) 0.0000 0.0032 0.0955 0.0096 -0.0035 0.8314 0.0015 0.5300 0.0000 0.0038 0.0285 -0.0012 -0.0027 -0.1274 0.0398 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.97%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0589 -0.7990 -0.0231 0.4142 0.0000 -0.0002 -0.0486 0.0000 0.0000 0.0481 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0236 0.9240 -0.0001 -0.3170 0.2125 -0.0001 -0.0002 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.25( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3817 0.0734 0.0336 0.5541 0.0170 0.6972 0.0000 -0.0003 -0.1679 0.0000 0.0000 -0.1603 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.54%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3203 0.0281 0.1323 -0.0161 -0.4458 0.0000 0.0003 0.2554 -0.0001 0.0001 0.2051 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.84%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.00%)d13.28( 93.00%) 128. (0.00002) RY*( 7) C 17 s( 23.27%)p 0.28( 6.58%)d 3.01( 70.14%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.61%)d12.14( 92.39%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 -0.0314 0.3753 0.0183 -0.3587 0.0000 0.0002 0.0352 0.0000 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 -0.0034 -0.7699 0.0008 0.1507 0.0000 -0.0001 -0.3233 0.0002 -0.0001 0.1525 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.57( 83.23%)d 1.53( 10.15%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.88%)d30.20( 85.30%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.81( 8.97%)d99.99( 90.62%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 142. (0.00443) BD*( 1) C 1 - H 2 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0569 -0.0020 -0.5146 0.0250 0.6833 0.0117 0.0019 -0.0023 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 -0.0211 143. (0.00555) BD*( 1) C 1 - H 3 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7482 0.0135 0.4117 0.0088 -0.0181 0.0227 0.0149 -0.0039 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 -0.0033 144. (0.00412) BD*( 1) C 1 - H 4 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6588 0.0134 -0.5465 -0.0062 0.0309 -0.0220 0.0184 -0.0040 -0.0034 0.0058 -0.0110 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0032 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0439 0.0037 -0.5145 -0.0216 -0.7265 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0203 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0512 0.0011 0.4942 0.0009 0.7066 -0.0008 0.0011 0.0019 -0.0140 0.0045 -0.0092 146. (0.00406) BD*( 1) C 5 - H 6 ( 36.18%) 0.6015* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6315 0.0112 0.5788 -0.0241 -0.0003 0.0000 -0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0000 147. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0234 0.0248 -0.4841 -0.0045 -0.7064 0.0116 -0.0018 -0.0020 -0.0177 0.0057 -0.0132 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 148. (0.00470) BD*( 1) C 5 - H 8 ( 36.45%) 0.6037* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0232 0.0248 -0.4831 -0.0045 0.7071 -0.0116 -0.0018 0.0021 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 149. (0.01630) BD*( 1) C 5 - N 16 ( 66.64%) 0.8163* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4418 0.0219 -0.0004 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.7474 0.0013 -0.4346 0.0042 0.0004 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 150. (0.00556) BD*( 1) C 9 - H 10 ( 35.86%) 0.5988* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7482 0.0135 0.4118 0.0088 0.0172 -0.0227 0.0149 0.0039 -0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0033 151. (0.00444) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0571 -0.0020 -0.5155 0.0250 -0.6826 -0.0118 0.0019 0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 0.0211 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6588 0.0134 -0.5465 -0.0061 -0.0302 0.0220 0.0184 0.0040 0.0033 0.0058 -0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 -0.0032 153. (0.01787) BD*( 1) C 9 - N 16 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 0.0037 -0.5135 -0.0215 0.7272 0.0328 0.0018 -0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0510 0.0011 0.4932 0.0009 -0.7073 0.0008 0.0011 -0.0019 0.0140 0.0045 -0.0092 154. (0.01270) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.0962 -0.0138 -0.4783 -0.0127 0.7069 -0.0193 0.0025 -0.0019 0.0161 0.0036 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 -0.0180 155. (0.01270) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.0962 -0.0139 -0.4790 -0.0127 -0.7064 0.0193 0.0025 0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0153 0.0180 156. (0.04332) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.6428 -0.0249 -0.6135 -0.0174 0.0003 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 35.48%) -0.5956* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.6601 -0.0021 0.5685 0.0038 -0.0003 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 157. (0.02336) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.7524 -0.0109 0.4035 -0.0128 -0.0002 0.0000 0.0205 0.0000 0.0000 -0.0105 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6222 -0.0128 -0.3031 -0.0093 0.0002 0.0000 0.0114 0.0000 0.0000 -0.0124 0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6290 0.0592 -0.3471 -0.0266 0.0002 0.0000 -0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.14%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3231 0.0044 -0.0001 0.0000 -0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.9996 -0.0159 0.0000 0.0192 -0.0134 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0278 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4601 -0.0087 0.8868 -0.0209 -0.0005 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4499 0.0058 0.8905 0.0143 -0.0005 0.0000 -0.0386 0.0000 0.0000 -0.0506 0.0003 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 ======================================================================================== 15. BD ( 1) C 13 - N 16 90.0 222.0 90.0 223.4 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 332.5 90.0 331.5 1.0 90.0 154.0 1.5 18. BD ( 2) C 17 - N 18 90.0 332.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 332.5 90.0 62.5 90.0 90.0 63.3 89.2 27. LP ( 1) N 18 -- -- 90.0 332.4 -- -- -- -- 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 /153. BD*( 1) C 9 - N 16 2.59 0.77 0.040 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 5 - N 16 2.58 0.76 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 72. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 9 - H 11 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - N 16 0.64 0.96 0.022 4. BD ( 1) C 1 - N 16 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 16 2.55 0.77 0.040 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 16 / 73. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 1 - H 3 1.05 1.20 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 8. BD ( 1) C 5 - N 16 /150. BD*( 1) C 9 - H 10 1.05 1.20 0.032 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - N 16 0.68 0.97 0.023 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 8. BD ( 1) C 5 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 16 2.58 0.76 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 11. BD ( 1) C 9 - H 12 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 12. BD ( 1) C 9 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 9 - N 16 / 51. RY*( 2) C 5 0.95 1.60 0.035 12. BD ( 1) C 9 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 16 /142. BD*( 1) C 1 - H 2 1.01 1.19 0.031 12. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 12. BD ( 1) C 9 - N 16 /148. BD*( 1) C 5 - H 8 1.06 1.18 0.032 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.71 0.96 0.023 12. BD ( 1) C 9 - N 16 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 12. BD ( 1) C 9 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /153. BD*( 1) C 9 - N 16 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 1 - N 16 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 50. RY*( 1) C 5 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 / 73. RY*( 2) C 9 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /146. BD*( 1) C 5 - H 6 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /153. BD*( 1) C 9 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 13 - C 17 /149. BD*( 1) C 5 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.03 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.53 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.62 10.81 0.073 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.55 10.76 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.54 10.77 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.77 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.53 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /120. RY*( 9) N 16 0.74 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.76 15.43 0.097 24. CR ( 1) N 16 / 74. RY*( 3) C 9 0.78 15.39 0.098 25. CR ( 1) C 17 / 95. RY*( 2) C 13 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /157. BD*( 1) C 13 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /157. BD*( 1) C 13 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99102 -0.72197 153(v) 2. BD ( 1) C 1 - H 3 1.98996 -0.72018 149(v) 3. BD ( 1) C 1 - H 4 1.98975 -0.72136 156(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92010 72(v),94(v),147(v),151(v) 155(v),51(v),149(g),153(g) 156(g) 5. BD ( 1) C 5 - H 6 1.98974 -0.72522 156(v) 6. BD ( 1) C 5 - H 7 1.99104 -0.72683 145(v) 7. BD ( 1) C 5 - H 8 1.99104 -0.72681 153(v) 8. BD ( 1) C 5 - N 16 1.98350 -0.92282 157(v),95(v),150(v),143(v) 73(v),29(v),156(g),153(g) 145(g) 9. BD ( 1) C 9 - H 10 1.98996 -0.72016 149(v) 10. BD ( 1) C 9 - H 11 1.99102 -0.72198 145(v) 11. BD ( 1) C 9 - H 12 1.98975 -0.72132 156(v) 12. BD ( 1) C 9 - N 16 1.98448 -0.92018 28(v),94(v),148(v),142(v) 154(v),51(v),149(g),145(g) 156(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74005 159(v),158(v),153(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74002 159(v),158(v),145(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97746 -0.92411 160(v),158(v),50(v),146(v) 152(v),144(v),73(v),29(v) 124(v),153(g),145(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91563 158(g),132(v),149(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21717 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50921 154(v),155(v) 19. BD ( 3) C 17 - N 18 1.96826 -0.50995 156(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30162 42(v),46(v),38(v) 21. CR ( 1) C 5 1.99946 -10.30705 60(v),64(v),68(v) 22. CR ( 1) C 9 1.99945 -10.30162 82(v),90(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34249 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99950 -14.50022 74(v),30(v),52(v) 25. CR ( 1) C 17 1.99940 -10.27374 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25140 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68179 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00309 0.66729 29. RY*( 2) C 1 0.00283 0.67224 30. RY*( 3) C 1 0.00149 0.89014 31. RY*( 4) C 1 0.00029 0.83114 32. RY*( 5) C 1 0.00002 2.20332 33. RY*( 6) C 1 0.00002 1.83017 34. RY*( 7) C 1 0.00002 2.11209 35. RY*( 8) C 1 0.00001 1.97544 36. RY*( 9) C 1 0.00002 2.07582 37. RY*( 10) C 1 0.00000 3.83414 38. RY*( 1) H 2 0.00050 0.46298 39. RY*( 2) H 2 0.00006 2.16408 40. RY*( 3) H 2 0.00005 2.14666 41. RY*( 4) H 2 0.00000 2.76586 42. RY*( 1) H 3 0.00062 0.50560 43. RY*( 2) H 3 0.00006 2.18108 44. RY*( 3) H 3 0.00005 2.16964 45. RY*( 4) H 3 0.00001 2.75525 46. RY*( 1) H 4 0.00048 0.46247 47. RY*( 2) H 4 0.00005 2.16550 48. RY*( 3) H 4 0.00005 2.14718 49. RY*( 4) H 4 0.00000 2.76657 50. RY*( 1) C 5 0.00310 0.67160 51. RY*( 2) C 5 0.00304 0.67754 52. RY*( 3) C 5 0.00137 0.93113 53. RY*( 4) C 5 0.00027 0.82969 54. RY*( 5) C 5 0.00002 2.12007 55. RY*( 6) C 5 0.00001 1.80891 56. RY*( 7) C 5 0.00001 2.19242 57. RY*( 8) C 5 0.00002 1.86326 58. RY*( 9) C 5 0.00001 2.13795 59. RY*( 10) C 5 0.00000 3.86290 60. RY*( 1) H 6 0.00046 0.45760 61. RY*( 2) H 6 0.00005 2.15429 62. RY*( 3) H 6 0.00006 2.15936 63. RY*( 4) H 6 0.00000 2.76444 64. RY*( 1) H 7 0.00051 0.46150 65. RY*( 2) H 7 0.00005 2.15117 66. RY*( 3) H 7 0.00005 2.15467 67. RY*( 4) H 7 0.00000 2.75766 68. RY*( 1) H 8 0.00051 0.46154 69. RY*( 2) H 8 0.00005 2.15114 70. RY*( 3) H 8 0.00005 2.15466 71. RY*( 4) H 8 0.00000 2.75758 72. RY*( 1) C 9 0.00309 0.66731 73. RY*( 2) C 9 0.00283 0.67231 74. RY*( 3) C 9 0.00149 0.89004 75. RY*( 4) C 9 0.00029 0.83131 76. RY*( 5) C 9 0.00002 2.20344 77. RY*( 6) C 9 0.00002 1.82993 78. RY*( 7) C 9 0.00002 2.11194 79. RY*( 8) C 9 0.00001 1.97556 80. RY*( 9) C 9 0.00002 2.07579 81. RY*( 10) C 9 0.00000 3.83415 82. RY*( 1) H 10 0.00062 0.50558 83. RY*( 2) H 10 0.00006 2.18103 84. RY*( 3) H 10 0.00005 2.16959 85. RY*( 4) H 10 0.00001 2.75523 86. RY*( 1) H 11 0.00050 0.46296 87. RY*( 2) H 11 0.00006 2.16411 88. RY*( 3) H 11 0.00005 2.14668 89. RY*( 4) H 11 0.00000 2.76599 90. RY*( 1) H 12 0.00048 0.46252 91. RY*( 2) H 12 0.00005 2.16546 92. RY*( 3) H 12 0.00005 2.14713 93. RY*( 4) H 12 0.00000 2.76643 94. RY*( 1) C 13 0.00384 0.88534 95. RY*( 2) C 13 0.00324 0.64938 96. RY*( 3) C 13 0.00182 1.19159 97. RY*( 4) C 13 0.00064 1.18566 98. RY*( 5) C 13 0.00038 1.94419 99. RY*( 6) C 13 0.00037 1.33350 100. RY*( 7) C 13 0.00004 1.99917 101. RY*( 8) C 13 0.00003 4.09623 102. RY*( 9) C 13 0.00001 1.97674 103. RY*( 10) C 13 0.00001 1.99138 104. RY*( 1) H 14 0.00094 0.47817 105. RY*( 2) H 14 0.00005 2.15888 106. RY*( 3) H 14 0.00005 2.19136 107. RY*( 4) H 14 0.00001 2.74353 108. RY*( 1) H 15 0.00094 0.47823 109. RY*( 2) H 15 0.00005 2.15886 110. RY*( 3) H 15 0.00005 2.19135 111. RY*( 4) H 15 0.00001 2.74339 112. RY*( 1) N 16 0.00075 1.51332 113. RY*( 2) N 16 0.00075 1.57219 114. RY*( 3) N 16 0.00068 1.71976 115. RY*( 4) N 16 0.00065 1.94731 116. RY*( 5) N 16 0.00061 1.72956 117. RY*( 6) N 16 0.00057 2.03455 118. RY*( 7) N 16 0.00040 1.26526 119. RY*( 8) N 16 0.00022 1.12452 120. RY*( 9) N 16 0.00021 0.77733 121. RY*( 10) N 16 0.00001 3.81907 122. RY*( 1) C 17 0.01850 0.52133 123. RY*( 2) C 17 0.00266 0.70694 124. RY*( 3) C 17 0.00211 0.69745 125. RY*( 4) C 17 0.00086 0.93527 126. RY*( 5) C 17 0.00009 3.80466 127. RY*( 6) C 17 0.00003 1.72112 128. RY*( 7) C 17 0.00002 2.41724 129. RY*( 8) C 17 0.00001 2.26270 130. RY*( 9) C 17 0.00001 1.86717 131. RY*( 10) C 17 0.00000 1.71778 132. RY*( 1) N 18 0.00222 1.54131 133. RY*( 2) N 18 0.00016 1.12171 134. RY*( 3) N 18 0.00002 0.98191 135. RY*( 4) N 18 0.00000 3.81606 136. RY*( 5) N 18 0.00001 0.64922 137. RY*( 6) N 18 0.00000 1.82092 138. RY*( 7) N 18 0.00000 1.69335 139. RY*( 8) N 18 0.00000 1.61323 140. RY*( 9) N 18 0.00000 1.68658 141. RY*( 10) N 18 0.00000 1.64816 142. BD*( 1) C 1 - H 2 0.00443 0.26679 143. BD*( 1) C 1 - H 3 0.00555 0.27694 144. BD*( 1) C 1 - H 4 0.00412 0.26952 145. BD*( 1) C 1 - N 16 0.01787 0.04437 146. BD*( 1) C 5 - H 6 0.00406 0.26664 147. BD*( 1) C 5 - H 7 0.00470 0.26309 148. BD*( 1) C 5 - H 8 0.00470 0.26302 149. BD*( 1) C 5 - N 16 0.01630 0.04342 150. BD*( 1) C 9 - H 10 0.00556 0.27686 151. BD*( 1) C 9 - H 11 0.00444 0.26686 152. BD*( 1) C 9 - H 12 0.00412 0.26939 153. BD*( 1) C 9 - N 16 0.01787 0.04447 154. BD*( 1) C 13 - H 14 0.01270 0.24921 155. BD*( 1) C 13 - H 15 0.01270 0.24909 156. BD*( 1) C 13 - N 16 0.04332 0.01926 157. BD*( 1) C 13 - C 17 0.02336 0.25343 158. BD*( 1) C 17 - N 18 0.00989 0.71758 159. BD*( 2) C 17 - N 18 0.02867 -0.07053 160. BD*( 3) C 17 - N 18 0.01520 -0.07049 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23956 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\20-N ov-2014\0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid= ultrafine\\CN 6-31G Energy\\1,1\C,0,-0.585607,-0.887811,-1.236842\H,0, -0.656333,-0.251754,-2.119803\H,0,0.362903,-1.424091,-1.232468\H,0,-1. 416994,-1.59191,-1.215016\C,0,-1.974915,0.739163,-0.000701\H,0,-2.7916 02,0.017649,-0.000363\H,0,-2.027211,1.360412,0.893749\H,0,-2.026941,1. 359212,-0.89605\C,0,-0.585966,-0.886013,1.238057\H,0,0.362544,-1.42239 9,1.234831\H,0,-0.656862,-0.248773,2.120096\H,0,-1.417453,-1.590143,1. 217083\C,0,0.46828,1.001906,-0.000532\H,0,0.353755,1.628159,-0.889585\ H,0,0.353784,1.62915,0.887914\N,0,-0.666901,-0.018514,0.000028\C,0,1.7 76692,0.35443,-0.000183\N,0,2.805401,-0.180852,0.000088\\Version=ES64L -G09RevD.01\State=1-A\HF=-306.3937638\RMSD=5.253e-09\Dipole=-2.2325792 ,0.3977272,-0.0002393\Quadrupole=-3.3495127,2.0265754,1.3229373,1.3777 532,-0.0004642,-0.0003146\PG=C01 [X(C5H11N2)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 2 minutes 6.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 19:03:43 2014.