Entering Link 1 = C:\G09W\l1.exe PID= 4848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\Mini project\CN_MOs.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- [N(CH3)3(CH2CN)]+ MOs --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0.51898 -0.41899 0. C 1.02159 0.29384 1.23749 H 0.66016 -0.23506 2.11994 H 2.11111 0.28752 1.21712 H 0.65055 1.31839 1.23275 C 1.02159 0.29384 -1.23749 H 2.11111 0.28752 -1.21712 H 0.66016 -0.23506 -2.11994 H 0.65055 1.31839 -1.23275 C 1.02159 -1.8447 0. H 0.65818 -2.35073 0.89488 H 0.65818 -2.35073 -0.89488 H 2.11111 -1.82593 0. C -1.00669 -0.4576 0. H -1.32674 -1.0086 0.88873 H -1.32674 -1.0086 -0.88873 C -1.58117 0.8845 0. N -2.01598 1.95951 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.518984 -0.418994 0.000000 2 6 0 1.021586 0.293840 1.237490 3 1 0 0.660163 -0.235063 2.119945 4 1 0 2.111111 0.287521 1.217118 5 1 0 0.650551 1.318388 1.232755 6 6 0 1.021586 0.293840 -1.237490 7 1 0 2.111111 0.287521 -1.217118 8 1 0 0.660163 -0.235063 -2.119945 9 1 0 0.650551 1.318388 -1.232755 10 6 0 1.021586 -1.844700 0.000000 11 1 0 0.658180 -2.350727 0.894885 12 1 0 0.658180 -2.350727 -0.894885 13 1 0 2.111106 -1.825926 0.000000 14 6 0 -1.006693 -0.457602 0.000000 15 1 0 -1.326745 -1.008596 0.888728 16 1 0 -1.326745 -1.008596 -0.888728 17 6 0 -1.581172 0.884501 0.000000 18 7 0 -2.015983 1.959509 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513976 0.000000 3 H 2.132587 1.090455 0.000000 4 H 2.124948 1.089733 1.787019 0.000000 5 H 2.134360 1.089673 1.788969 1.787783 0.000000 6 C 1.513976 2.474980 3.418002 2.685555 2.699903 7 H 2.124948 2.685555 3.676184 2.434236 3.032787 8 H 2.132587 3.418002 4.239890 3.676184 3.695118 9 H 2.134360 2.699903 3.695118 3.032787 2.465510 10 C 1.511703 2.470776 2.686210 2.686038 3.415037 11 H 2.133492 2.691316 2.444752 3.029059 3.684647 12 H 2.133492 3.416552 3.683102 3.678575 4.241382 13 H 2.124690 2.685488 3.021630 2.438859 3.679622 14 C 1.526166 2.491980 2.705938 3.428890 2.724020 15 H 2.131709 2.707884 2.462124 3.688713 3.072931 16 H 2.131709 3.425172 3.687583 4.234779 3.718231 17 C 2.471792 2.941872 3.281947 3.933283 2.586219 18 N 3.476109 3.678677 4.058580 4.616256 3.006846 6 7 8 9 10 6 C 0.000000 7 H 1.089733 0.000000 8 H 1.090455 1.787019 0.000000 9 H 1.089673 1.787783 1.788969 0.000000 10 C 2.470776 2.686038 2.686210 3.415037 0.000000 11 H 3.416552 3.678575 3.683102 4.241382 1.090389 12 H 2.691316 3.029059 2.444752 3.684647 1.090389 13 H 2.685488 2.438859 3.021630 3.679622 1.089681 14 C 2.491980 3.428890 2.705938 2.724020 2.457226 15 H 3.425172 4.234779 3.687583 3.718231 2.646425 16 H 2.707884 3.688713 2.462124 3.072931 2.646425 17 C 2.941872 3.933283 3.281947 2.586219 3.771324 18 N 3.678677 4.616256 4.058580 3.006846 4.868145 11 12 13 14 15 11 H 0.000000 12 H 1.789770 0.000000 13 H 1.785281 1.785281 0.000000 14 C 2.675172 2.675172 3.404847 0.000000 15 H 2.396097 2.987058 3.643718 1.093556 0.000000 16 H 2.987058 2.396097 3.643718 1.093556 1.777456 17 C 4.035123 4.035123 4.580320 1.459885 2.106748 18 N 5.150738 5.150738 5.600213 2.619368 3.174040 16 17 18 16 H 0.000000 17 C 2.106748 0.000000 18 N 3.174040 1.159613 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.518984 0.418994 0.000000 2 6 0 -1.021586 -0.293840 1.237490 3 1 0 -0.660163 0.235063 2.119945 4 1 0 -2.111111 -0.287521 1.217118 5 1 0 -0.650551 -1.318388 1.232755 6 6 0 -1.021586 -0.293840 -1.237490 7 1 0 -2.111111 -0.287521 -1.217118 8 1 0 -0.660163 0.235063 -2.119945 9 1 0 -0.650551 -1.318388 -1.232755 10 6 0 -1.021586 1.844700 0.000000 11 1 0 -0.658180 2.350727 0.894885 12 1 0 -0.658180 2.350727 -0.894885 13 1 0 -2.111106 1.825926 0.000000 14 6 0 1.006693 0.457602 0.000000 15 1 0 1.326745 1.008596 0.888728 16 1 0 1.326745 1.008596 -0.888728 17 6 0 1.581172 -0.884501 0.000000 18 7 0 2.015983 -1.959509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764397 1.7564200 1.7397124 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9040413522 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393769336 A.U. after 13 cycles Convg = 0.9929D-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 -14.51513 -10.47138 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40305 -1.21469 -1.07873 -0.97240 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83535 -0.74403 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66916 -0.65220 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60041 -0.59332 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18179 -0.14117 -0.12379 -0.08301 -0.07811 Alpha virt. eigenvalues -- -0.07114 -0.06115 -0.04148 -0.03697 -0.03558 Alpha virt. eigenvalues -- -0.02095 -0.02032 -0.01663 0.00400 0.01308 Alpha virt. eigenvalues -- 0.02383 0.03357 0.03896 0.17181 0.27896 Alpha virt. eigenvalues -- 0.27951 0.28844 0.29391 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39358 0.41886 0.44264 0.47142 0.49056 Alpha virt. eigenvalues -- 0.52003 0.52639 0.54748 0.57868 0.58814 Alpha virt. eigenvalues -- 0.60943 0.61925 0.63642 0.64204 0.66901 Alpha virt. eigenvalues -- 0.68199 0.68242 0.69542 0.71481 0.72651 Alpha virt. eigenvalues -- 0.73285 0.74509 0.77623 0.77819 0.80143 Alpha virt. eigenvalues -- 0.81858 0.82393 0.99773 1.02751 1.09802 Alpha virt. eigenvalues -- 1.24645 1.25297 1.26086 1.26314 1.29059 Alpha virt. eigenvalues -- 1.30667 1.34492 1.37103 1.45172 1.52353 Alpha virt. eigenvalues -- 1.55045 1.60008 1.60933 1.61376 1.63353 Alpha virt. eigenvalues -- 1.65759 1.66696 1.68698 1.68947 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81552 1.82009 1.82652 1.83829 Alpha virt. eigenvalues -- 1.86019 1.86814 1.89076 1.89094 1.90511 Alpha virt. eigenvalues -- 1.90891 1.92042 1.94658 1.97163 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11247 2.16828 2.20412 2.21344 Alpha virt. eigenvalues -- 2.31453 2.38767 2.40791 2.43278 2.43655 Alpha virt. eigenvalues -- 2.45535 2.46557 2.47903 2.49428 2.53353 Alpha virt. eigenvalues -- 2.61618 2.65556 2.67045 2.67448 2.71134 Alpha virt. eigenvalues -- 2.71248 2.73178 2.76836 2.80020 2.94404 Alpha virt. eigenvalues -- 2.99811 3.03125 3.03348 3.15004 3.19420 Alpha virt. eigenvalues -- 3.20221 3.21975 3.22339 3.23271 3.29892 Alpha virt. eigenvalues -- 3.31101 3.90480 3.97318 4.09733 4.30691 Alpha virt. eigenvalues -- 4.32283 4.33549 4.54449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51513 -10.47138 -10.42988 -10.42457 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 0.00000 2 2S 0.03465 0.00002 0.00001 0.00025 0.00000 3 2PX 0.00007 0.00002 0.00004 0.00001 0.00000 4 2PY 0.00003 -0.00001 -0.00006 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00000 7 3PX -0.00015 0.00004 0.00139 -0.00020 0.00000 8 3PY -0.00011 0.00006 0.00044 0.00053 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 10 4XX -0.00835 0.00002 -0.00039 -0.00003 0.00000 11 4YY -0.00834 0.00000 -0.00006 -0.00037 0.00000 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00007 0.00015 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 16 2 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.70220 17 2S -0.00003 -0.00002 -0.00046 -0.00045 0.03555 18 2PX 0.00009 0.00000 -0.00016 0.00003 0.00018 19 2PY 0.00013 0.00000 -0.00005 -0.00015 0.00030 20 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 21 3S -0.00024 0.00011 0.00171 0.00150 -0.01216 22 3PX -0.00001 0.00005 0.00147 -0.00033 0.00001 23 3PY -0.00003 -0.00001 0.00031 0.00153 0.00001 24 3PZ 0.00008 -0.00002 -0.00020 -0.00014 0.00158 25 4XX 0.00004 -0.00001 -0.00003 -0.00014 -0.00615 26 4YY 0.00007 -0.00001 -0.00018 -0.00001 -0.00615 27 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00632 28 4XY 0.00005 0.00000 0.00005 0.00000 -0.00001 29 4XZ -0.00008 0.00000 -0.00007 0.00001 0.00003 30 4YZ -0.00012 0.00000 -0.00002 -0.00008 0.00004 31 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 32 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00133 33 3PX -0.00001 0.00000 -0.00008 0.00004 0.00007 34 3PY -0.00001 0.00000 -0.00001 -0.00008 0.00010 35 3PZ 0.00005 0.00000 0.00002 0.00002 0.00008 36 4 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00006 37 2S -0.00003 0.00001 0.00063 -0.00039 0.00208 38 3PX -0.00003 0.00000 0.00003 0.00001 -0.00012 39 3PY -0.00002 0.00000 -0.00002 -0.00009 -0.00001 40 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00009 41 5 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00005 42 2S -0.00001 -0.00004 -0.00035 0.00076 0.00213 43 3PX -0.00001 0.00001 -0.00011 -0.00002 0.00003 44 3PY -0.00003 -0.00001 -0.00002 0.00003 -0.00010 45 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.70220 47 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.03555 48 2PX 0.00009 0.00000 -0.00016 0.00003 -0.00018 49 2PY 0.00013 0.00000 -0.00005 -0.00015 -0.00030 50 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00061 51 3S -0.00024 0.00011 0.00171 0.00150 0.01216 52 3PX -0.00001 0.00005 0.00147 -0.00033 -0.00001 53 3PY -0.00003 -0.00001 0.00031 0.00153 -0.00001 54 3PZ -0.00008 0.00002 0.00020 0.00014 0.00158 55 4XX 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0.00208 Gross orbital populations: 1 1 1 N 1S 1.99180 2 2S 0.78080 3 2PX 0.80198 4 2PY 0.82969 5 2PZ 0.83211 6 3S 0.89655 7 3PX 0.41101 8 3PY 0.42201 9 3PZ 0.42409 10 4XX -0.00129 11 4YY -0.00296 12 4ZZ -0.00294 13 4XY 0.00836 14 4XZ 0.00894 15 4YZ 0.01089 16 2 C 1S 1.99208 17 2S 0.69456 18 2PX 0.74344 19 2PY 0.72638 20 2PZ 0.62058 21 3S 0.61498 22 3PX 0.32715 23 3PY 0.30651 24 3PZ 0.18363 25 4XX -0.00679 26 4YY -0.00823 27 4ZZ -0.00597 28 4XY 0.00440 29 4XZ 0.00565 30 4YZ 0.00986 31 3 H 1S 0.52550 32 2S 0.27895 33 3PX 0.00261 34 3PY 0.00306 35 3PZ 0.00620 36 4 H 1S 0.52488 37 2S 0.27568 38 3PX 0.00817 39 3PY 0.00209 40 3PZ 0.00164 41 5 H 1S 0.52215 42 2S 0.26127 43 3PX 0.00280 44 3PY 0.00768 45 3PZ 0.00165 46 6 C 1S 1.99208 47 2S 0.69456 48 2PX 0.74344 49 2PY 0.72638 50 2PZ 0.62058 51 3S 0.61498 52 3PX 0.32715 53 3PY 0.30651 54 3PZ 0.18363 55 4XX -0.00679 56 4YY -0.00823 57 4ZZ -0.00597 58 4XY 0.00440 59 4XZ 0.00565 60 4YZ 0.00986 61 7 H 1S 0.52488 62 2S 0.27568 63 3PX 0.00817 64 3PY 0.00209 65 3PZ 0.00164 66 8 H 1S 0.52550 67 2S 0.27895 68 3PX 0.00261 69 3PY 0.00306 70 3PZ 0.00620 71 9 H 1S 0.52215 72 2S 0.26127 73 3PX 0.00280 74 3PY 0.00768 75 3PZ 0.00165 76 10 C 1S 1.99212 77 2S 0.69527 78 2PX 0.74525 79 2PY 0.57800 80 2PZ 0.76729 81 3S 0.61009 82 3PX 0.32464 83 3PY 0.13231 84 3PZ 0.35023 85 4XX -0.00679 86 4YY -0.00382 87 4ZZ -0.00848 88 4XY 0.00648 89 4XZ 0.00366 90 4YZ 0.00823 91 11 H 1S 0.52536 92 2S 0.27732 93 3PX 0.00264 94 3PY 0.00324 95 3PZ 0.00605 96 12 H 1S 0.52536 97 2S 0.27732 98 3PX 0.00264 99 3PY 0.00324 100 3PZ 0.00605 101 13 H 1S 0.52434 102 2S 0.27392 103 3PX 0.00822 104 3PY 0.00143 105 3PZ 0.00228 106 14 C 1S 1.99236 107 2S 0.69446 108 2PX 0.57991 109 2PY 0.72111 110 2PZ 0.78777 111 3S 0.55951 112 3PX 0.11820 113 3PY 0.25543 114 3PZ 0.36888 115 4XX 0.00083 116 4YY -0.00586 117 4ZZ -0.00827 118 4XY 0.00886 119 4XZ 0.00584 120 4YZ 0.00957 121 15 H 1S 0.51998 122 2S 0.24857 123 3PX 0.00215 124 3PY 0.00359 125 3PZ 0.00619 126 16 H 1S 0.51998 127 2S 0.24857 128 3PX 0.00215 129 3PY 0.00359 130 3PZ 0.00619 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.65004 134 2PY 0.77377 135 2PZ 0.60709 136 3S 0.33041 137 3PX 0.29410 138 3PY -0.05392 139 3PZ 0.33939 140 4XX -0.01872 141 4YY 0.01015 142 4ZZ -0.02719 143 4XY 0.01063 144 4XZ 0.00158 145 4YZ 0.01254 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.66611 149 2PY 0.90420 150 2PZ 0.65763 151 3S 1.18699 152 3PX 0.36382 153 3PY 0.40770 154 3PZ 0.37854 155 4XX -0.01785 156 4YY -0.01119 157 4ZZ -0.02106 158 4XY 0.01279 159 4XZ 0.00222 160 4YZ 0.01233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853114 0.229818 -0.029750 -0.028138 -0.027968 0.229818 2 C 0.229818 4.953206 0.388592 0.389947 0.387887 -0.044237 3 H -0.029750 0.388592 0.497736 -0.022772 -0.021637 0.003662 4 H -0.028138 0.389947 -0.022772 0.490777 -0.020540 -0.003273 5 H -0.027968 0.387887 -0.021637 -0.020540 0.469189 -0.002689 6 C 0.229818 -0.044237 0.003662 -0.003273 -0.002689 4.953206 7 H -0.028138 -0.003273 0.000030 0.003261 -0.000363 0.389947 8 H -0.029750 0.003662 -0.000188 0.000030 0.000030 0.388592 9 H -0.027968 -0.002689 0.000030 -0.000363 0.002670 0.387887 10 C 0.234968 -0.043495 -0.002720 -0.002949 0.003514 -0.043495 11 H -0.028720 -0.002926 0.003100 -0.000406 0.000025 0.003736 12 H -0.028720 0.003736 0.000011 0.000033 -0.000174 -0.002926 13 H -0.028067 -0.003018 -0.000378 0.002973 -0.000007 -0.003018 14 C 0.221227 -0.042333 -0.001300 0.003876 -0.006119 -0.042333 15 H -0.031035 -0.002925 0.003123 -0.000046 -0.000255 0.003580 16 H -0.031035 0.003580 0.000016 -0.000144 0.000102 -0.002925 17 C -0.037536 -0.005716 -0.001211 0.000177 0.009662 -0.005716 18 N -0.001095 -0.001578 -0.000020 0.000025 0.002219 -0.001578 7 8 9 10 11 12 1 N -0.028138 -0.029750 -0.027968 0.234968 -0.028720 -0.028720 2 C -0.003273 0.003662 -0.002689 -0.043495 -0.002926 0.003736 3 H 0.000030 -0.000188 0.000030 -0.002720 0.003100 0.000011 4 H 0.003261 0.000030 -0.000363 -0.002949 -0.000406 0.000033 5 H -0.000363 0.000030 0.002670 0.003514 0.000025 -0.000174 6 C 0.389947 0.388592 0.387887 -0.043495 0.003736 -0.002926 7 H 0.490777 -0.022772 -0.020540 -0.002949 0.000033 -0.000406 8 H -0.022772 0.497736 -0.021637 -0.002720 0.000011 0.003100 9 H -0.020540 -0.021637 0.469189 0.003514 -0.000174 0.000025 10 C -0.002949 -0.002720 0.003514 4.926397 0.389351 0.389351 11 H 0.000033 0.000011 -0.000174 0.389351 0.495900 -0.023106 12 H -0.000406 0.003100 0.000025 0.389351 -0.023106 0.495900 13 H 0.002973 -0.000378 -0.000007 0.391932 -0.022235 -0.022235 14 C 0.003876 -0.001300 -0.006119 -0.045862 -0.003093 -0.003093 15 H -0.000144 0.000016 0.000102 -0.002249 0.003453 -0.000471 16 H -0.000046 0.003123 -0.000255 -0.002249 -0.000471 0.003453 17 C 0.000177 -0.001211 0.009662 0.004188 0.000126 0.000126 18 N 0.000025 -0.000020 0.002219 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028067 0.221227 -0.031035 -0.031035 -0.037536 -0.001095 2 C -0.003018 -0.042333 -0.002925 0.003580 -0.005716 -0.001578 3 H -0.000378 -0.001300 0.003123 0.000016 -0.001211 -0.000020 4 H 0.002973 0.003876 -0.000046 -0.000144 0.000177 0.000025 5 H -0.000007 -0.006119 -0.000255 0.000102 0.009662 0.002219 6 C -0.003018 -0.042333 0.003580 -0.002925 -0.005716 -0.001578 7 H 0.002973 0.003876 -0.000144 -0.000046 0.000177 0.000025 8 H -0.000378 -0.001300 0.000016 0.003123 -0.001211 -0.000020 9 H -0.000007 -0.006119 0.000102 -0.000255 0.009662 0.002219 10 C 0.391932 -0.045862 -0.002249 -0.002249 0.004188 -0.000043 11 H -0.022235 -0.003093 0.003453 -0.000471 0.000126 0.000001 12 H -0.022235 -0.003093 -0.000471 0.003453 0.000126 0.000001 13 H 0.488296 0.003616 -0.000017 -0.000017 -0.000216 0.000000 14 C 0.003616 5.056475 0.386253 0.386253 0.258767 -0.080183 15 H -0.000017 0.386253 0.471674 -0.020940 -0.029258 -0.000375 16 H -0.000017 0.386253 -0.020940 0.471674 -0.029258 -0.000375 17 C -0.000216 0.258767 -0.029258 -0.029258 4.680689 0.792444 18 N 0.000000 -0.080183 -0.000375 -0.000375 0.792444 6.682781 Mulliken atomic charges: 1 1 N -0.411027 2 C -0.208239 3 H 0.183678 4 H 0.187533 5 H 0.204452 6 C -0.208239 7 H 0.187533 8 H 0.183678 9 H 0.204452 10 C -0.194487 11 H 0.185394 12 H 0.185394 13 H 0.189804 14 C -0.088608 15 H 0.219515 16 H 0.219515 17 C 0.354104 18 N -0.394451 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411027 2 C 0.367424 6 C 0.367424 10 C 0.366105 14 C 0.350421 17 C 0.354104 18 N -0.394451 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.2068 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6598 Y= 4.4543 Z= 0.0000 Tot= 5.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0222 YY= -38.5502 ZZ= -34.6164 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3741 YY= -2.1539 ZZ= 1.7798 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8667 YYY= 24.6288 ZZZ= 0.0000 XYY= -15.9709 XXY= 14.3859 XXZ= 0.0000 XZZ= -5.0178 YZZ= 2.9705 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0397 YYYY= -380.1457 ZZZZ= -178.0791 XXXY= 120.5767 XXXZ= 0.0000 YYYX= 119.2988 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1978 XXZZ= -101.4353 YYZZ= -89.2418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9242 N-N= 3.159040413522D+02 E-N=-1.330067063635D+03 KE= 3.033941159215D+02 Symmetry A' KE= 2.542687200159D+02 Symmetry A" KE= 4.912539590554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668352 21.960816 2 O -14.515129 21.963301 3 O -10.471381 15.887312 4 O -10.429883 15.884228 5 O -10.424573 15.884854 6 O -10.424564 15.882892 7 O -10.403052 15.874282 8 O -1.214695 1.767790 9 O -1.078734 2.253425 10 O -0.972397 1.571623 11 O -0.940035 1.425612 12 O -0.937381 1.421633 13 O -0.835350 1.536458 14 O -0.744028 1.384194 15 O -0.723672 1.201564 16 O -0.717823 1.173998 17 O -0.669156 1.321112 18 O -0.652200 1.056811 19 O -0.617218 1.177349 20 O -0.608549 1.205643 21 O -0.600407 1.270048 22 O -0.593319 1.182083 23 O -0.591767 1.246042 24 O -0.591133 1.178512 25 O -0.525523 2.046964 26 O -0.508899 1.479348 27 O -0.500452 1.459163 28 V -0.181790 1.690377 29 V -0.141172 1.515011 30 V -0.123795 1.241933 31 V -0.083014 1.577256 32 V -0.078114 1.436230 33 V -0.071138 1.591476 34 V -0.061150 1.451997 35 V -0.041478 1.283762 36 V -0.036971 1.206752 37 V -0.035583 1.382018 38 V -0.020954 0.989902 39 V -0.020317 1.147687 40 V -0.016630 1.460563 41 V 0.004003 1.339122 42 V 0.013083 1.885335 43 V 0.023831 1.119074 44 V 0.033567 1.132597 45 V 0.038958 1.694022 46 V 0.171807 1.422123 47 V 0.278957 1.736585 48 V 0.279512 1.762845 49 V 0.288439 1.831134 50 V 0.293914 1.791653 51 V 0.349910 2.150479 52 V 0.360606 2.219436 53 V 0.393578 2.049342 54 V 0.418856 1.876107 55 V 0.442644 1.889608 56 V 0.471418 2.232770 57 V 0.490563 2.240792 58 V 0.520033 1.883286 59 V 0.526390 2.607125 60 V 0.547483 2.501752 61 V 0.578678 2.331519 62 V 0.588137 2.403137 63 V 0.609432 2.541620 64 V 0.619245 2.196096 65 V 0.636421 2.376432 66 V 0.642039 2.202295 67 V 0.669011 2.491870 68 V 0.681990 2.116526 69 V 0.682421 2.232146 70 V 0.695419 2.260222 71 V 0.714811 2.540932 72 V 0.726507 2.381117 73 V 0.732849 2.462665 74 V 0.745089 2.346937 75 V 0.776233 2.508562 76 V 0.778192 2.644587 77 V 0.801434 2.417325 78 V 0.818577 3.491820 79 V 0.823927 2.293035 80 V 0.997730 2.417234 81 V 1.027511 2.361887 82 V 1.098017 2.726505 83 V 1.246445 2.456860 84 V 1.252974 2.642172 85 V 1.260865 2.515186 86 V 1.263137 2.563552 87 V 1.290590 2.562815 88 V 1.306671 2.577364 89 V 1.344919 2.647979 90 V 1.371034 2.654088 91 V 1.451724 2.820693 92 V 1.523533 2.940757 93 V 1.550447 3.161981 94 V 1.600075 3.230374 95 V 1.609331 3.165231 96 V 1.613757 3.156012 97 V 1.633535 2.951039 98 V 1.657587 3.337713 99 V 1.666955 3.288204 100 V 1.686981 3.372218 101 V 1.689474 3.090053 102 V 1.764031 3.075157 103 V 1.771837 3.177945 104 V 1.815520 2.887317 105 V 1.820085 3.056504 106 V 1.826519 2.875015 107 V 1.838289 3.141737 108 V 1.860192 3.205528 109 V 1.868139 3.299845 110 V 1.890757 3.234228 111 V 1.890937 3.402778 112 V 1.905109 3.349565 113 V 1.908911 3.394647 114 V 1.920416 3.185154 115 V 1.946581 3.321775 116 V 1.971626 3.582560 117 V 2.075319 3.270070 118 V 2.102702 3.508335 119 V 2.112474 3.502206 120 V 2.168285 3.522287 121 V 2.204125 3.374433 122 V 2.213436 3.365677 123 V 2.314528 3.574275 124 V 2.387671 3.698824 125 V 2.407912 3.722974 126 V 2.432775 3.733403 127 V 2.436553 3.608526 128 V 2.455353 3.595292 129 V 2.465575 3.665962 130 V 2.479028 3.829705 131 V 2.494279 3.929223 132 V 2.533528 3.914950 133 V 2.616176 4.493533 134 V 2.655556 3.792829 135 V 2.670445 3.904725 136 V 2.674476 3.899267 137 V 2.711337 4.079929 138 V 2.712477 4.107408 139 V 2.731783 4.215375 140 V 2.768363 4.285496 141 V 2.800199 4.289703 142 V 2.944036 5.217821 143 V 2.998113 5.258005 144 V 3.031253 4.966913 145 V 3.033479 4.946365 146 V 3.150041 5.538847 147 V 3.194203 5.054434 148 V 3.202211 5.058112 149 V 3.219752 5.088059 150 V 3.223390 5.112462 151 V 3.232710 5.215972 152 V 3.298924 5.172269 153 V 3.311011 5.146320 154 V 3.904798 10.327550 155 V 3.973181 10.477689 156 V 4.097333 10.384499 157 V 4.306907 10.109515 158 V 4.322827 10.125364 159 V 4.335488 10.131166 160 V 4.544494 10.579195 Total kinetic energy from orbitals= 3.033941159215D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)3(CH2CN)]+ MOs Storage needed: 77950 in NPA, 103219 in NBO ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25953 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53826 4 N 1 S Ryd( 4S) 0.00001 3.83142 5 N 1 px Val( 2p) 1.31529 -0.51269 6 N 1 px Ryd( 3p) 0.00024 0.74762 7 N 1 py Val( 2p) 1.35285 -0.51642 8 N 1 py Ryd( 3p) 0.00053 0.81820 9 N 1 pz Val( 2p) 1.35548 -0.51535 10 N 1 pz Ryd( 3p) 0.00039 0.82642 11 N 1 dxy Ryd( 3d) 0.00071 1.83734 12 N 1 dxz Ryd( 3d) 0.00075 1.83560 13 N 1 dyz Ryd( 3d) 0.00095 1.98413 14 N 1 dx2y2 Ryd( 3d) 0.00109 2.07259 15 N 1 dz2 Ryd( 3d) 0.00103 2.01856 16 C 2 S Cor( 1S) 1.99946 -10.30176 17 C 2 S Val( 2S) 1.11896 -0.48847 18 C 2 S Ryd( 3S) 0.00134 1.10034 19 C 2 S Ryd( 4S) 0.00001 4.12378 20 C 2 px Val( 2p) 1.23345 -0.30879 21 C 2 px Ryd( 3p) 0.00307 0.51027 22 C 2 py Val( 2p) 1.18353 -0.30330 23 C 2 py Ryd( 3p) 0.00319 0.49071 24 C 2 pz Val( 2p) 0.93848 -0.28517 25 C 2 pz Ryd( 3p) 0.00334 0.43145 26 C 2 dxy Ryd( 3d) 0.00050 2.00069 27 C 2 dxz Ryd( 3d) 0.00055 1.95064 28 C 2 dyz Ryd( 3d) 0.00097 2.07856 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.29453 30 C 2 dz2 Ryd( 3d) 0.00085 2.14299 31 H 3 S Val( 1S) 0.72951 -0.10255 32 H 3 S Ryd( 2S) 0.00050 0.46721 33 H 3 px Ryd( 2p) 0.00008 2.22022 34 H 3 py Ryd( 2p) 0.00010 2.28854 35 H 3 pz Ryd( 2p) 0.00033 2.56872 36 H 4 S Val( 1S) 0.72526 -0.09951 37 H 4 S Ryd( 2S) 0.00048 0.46681 38 H 4 px Ryd( 2p) 0.00039 2.82474 39 H 4 py Ryd( 2p) 0.00005 2.14858 40 H 4 pz Ryd( 2p) 0.00005 2.10642 41 H 5 S Val( 1S) 0.71680 -0.09016 42 H 5 S Ryd( 2S) 0.00062 0.50393 43 H 5 px Ryd( 2p) 0.00009 2.23645 44 H 5 py Ryd( 2p) 0.00037 2.75948 45 H 5 pz Ryd( 2p) 0.00005 2.11660 46 C 6 S Cor( 1S) 1.99946 -10.30176 47 C 6 S Val( 2S) 1.11896 -0.48847 48 C 6 S Ryd( 3S) 0.00134 1.10034 49 C 6 S Ryd( 4S) 0.00001 4.12378 50 C 6 px Val( 2p) 1.23345 -0.30879 51 C 6 px Ryd( 3p) 0.00307 0.51027 52 C 6 py Val( 2p) 1.18353 -0.30330 53 C 6 py Ryd( 3p) 0.00319 0.49071 54 C 6 pz Val( 2p) 0.93848 -0.28517 55 C 6 pz Ryd( 3p) 0.00334 0.43145 56 C 6 dxy Ryd( 3d) 0.00050 2.00069 57 C 6 dxz Ryd( 3d) 0.00055 1.95064 58 C 6 dyz Ryd( 3d) 0.00097 2.07856 59 C 6 dx2y2 Ryd( 3d) 0.00085 2.29453 60 C 6 dz2 Ryd( 3d) 0.00085 2.14299 61 H 7 S Val( 1S) 0.72526 -0.09951 62 H 7 S Ryd( 2S) 0.00048 0.46681 63 H 7 px Ryd( 2p) 0.00039 2.82474 64 H 7 py Ryd( 2p) 0.00005 2.14858 65 H 7 pz Ryd( 2p) 0.00005 2.10642 66 H 8 S Val( 1S) 0.72951 -0.10255 67 H 8 S Ryd( 2S) 0.00050 0.46721 68 H 8 px Ryd( 2p) 0.00008 2.22022 69 H 8 py Ryd( 2p) 0.00010 2.28854 70 H 8 pz Ryd( 2p) 0.00033 2.56872 71 H 9 S Val( 1S) 0.71680 -0.09016 72 H 9 S Ryd( 2S) 0.00062 0.50393 73 H 9 px Ryd( 2p) 0.00009 2.23645 74 H 9 py Ryd( 2p) 0.00037 2.75948 75 H 9 pz Ryd( 2p) 0.00005 2.11660 76 C 10 S Cor( 1S) 1.99946 -10.30722 77 C 10 S Val( 2S) 1.11688 -0.49287 78 C 10 S Ryd( 3S) 0.00127 1.11987 79 C 10 S Ryd( 4S) 0.00001 4.12117 80 C 10 px Val( 2p) 1.23593 -0.31422 81 C 10 px Ryd( 3p) 0.00327 0.51222 82 C 10 py Val( 2p) 0.82969 -0.28130 83 C 10 py Ryd( 3p) 0.00337 0.40008 84 C 10 pz Val( 2p) 1.28867 -0.31677 85 C 10 pz Ryd( 3p) 0.00302 0.51325 86 C 10 dxy Ryd( 3d) 0.00059 1.94985 87 C 10 dxz Ryd( 3d) 0.00045 2.00746 88 C 10 dyz Ryd( 3d) 0.00066 2.16290 89 C 10 dx2y2 Ryd( 3d) 0.00111 2.17981 90 C 10 dz2 Ryd( 3d) 0.00092 2.16071 91 H 11 S Val( 1S) 0.72821 -0.10600 92 H 11 S Ryd( 2S) 0.00051 0.46544 93 H 11 px Ryd( 2p) 0.00008 2.21897 94 H 11 py Ryd( 2p) 0.00017 2.24764 95 H 11 pz Ryd( 2p) 0.00026 2.59765 96 H 12 S Val( 1S) 0.72821 -0.10600 97 H 12 S Ryd( 2S) 0.00051 0.46544 98 H 12 px Ryd( 2p) 0.00008 2.21897 99 H 12 py Ryd( 2p) 0.00017 2.24764 100 H 12 pz Ryd( 2p) 0.00026 2.59765 101 H 13 S Val( 1S) 0.72222 -0.10116 102 H 13 S Ryd( 2S) 0.00046 0.46233 103 H 13 px Ryd( 2p) 0.00039 2.82331 104 H 13 py Ryd( 2p) 0.00005 2.09594 105 H 13 pz Ryd( 2p) 0.00006 2.15930 106 C 14 S Cor( 1S) 1.99915 -10.34203 107 C 14 S Val( 2S) 1.05521 -0.47721 108 C 14 S Ryd( 3S) 0.00201 1.23105 109 C 14 S Ryd( 4S) 0.00004 4.18108 110 C 14 px Val( 2p) 0.81129 -0.30260 111 C 14 px Ryd( 3p) 0.00259 0.45062 112 C 14 py Val( 2p) 1.15689 -0.33122 113 C 14 py Ryd( 3p) 0.00257 0.47420 114 C 14 pz Val( 2p) 1.31920 -0.34818 115 C 14 pz Ryd( 3p) 0.00431 0.69603 116 C 14 dxy Ryd( 3d) 0.00070 1.98652 117 C 14 dxz Ryd( 3d) 0.00054 1.92625 118 C 14 dyz Ryd( 3d) 0.00083 2.18876 119 C 14 dx2y2 Ryd( 3d) 0.00135 2.04550 120 C 14 dz2 Ryd( 3d) 0.00095 2.10091 121 H 15 S Val( 1S) 0.68974 -0.10786 122 H 15 S Ryd( 2S) 0.00091 0.44782 123 H 15 px Ryd( 2p) 0.00010 2.18773 124 H 15 py Ryd( 2p) 0.00015 2.35191 125 H 15 pz Ryd( 2p) 0.00027 2.59101 126 H 16 S Val( 1S) 0.68974 -0.10786 127 H 16 S Ryd( 2S) 0.00091 0.44782 128 H 16 px Ryd( 2p) 0.00010 2.18773 129 H 16 py Ryd( 2p) 0.00015 2.35191 130 H 16 pz Ryd( 2p) 0.00027 2.59101 131 C 17 S Cor( 1S) 1.99940 -10.27350 132 C 17 S Val( 2S) 0.83804 -0.32310 133 C 17 S Ryd( 3S) 0.00738 0.93419 134 C 17 S Ryd( 4S) 0.00029 3.48955 135 C 17 px Val( 2p) 0.98350 -0.25594 136 C 17 px Ryd( 3p) 0.00507 0.51902 137 C 17 py Val( 2p) 0.98626 -0.14338 138 C 17 py Ryd( 3p) 0.01606 0.58135 139 C 17 pz Val( 2p) 0.95089 -0.27661 140 C 17 pz Ryd( 3p) 0.00233 0.46880 141 C 17 dxy Ryd( 3d) 0.00057 2.44329 142 C 17 dxz Ryd( 3d) 0.00007 1.67569 143 C 17 dyz Ryd( 3d) 0.00076 2.15143 144 C 17 dx2y2 Ryd( 3d) 0.00048 2.44469 145 C 17 dz2 Ryd( 3d) 0.00019 1.95619 146 N 18 S Cor( 1S) 1.99966 -14.24948 147 N 18 S Val( 2S) 1.59681 -0.75080 148 N 18 S Ryd( 3S) 0.00415 1.73391 149 N 18 S Ryd( 4S) 0.00000 3.91897 150 N 18 px Val( 2p) 1.06962 -0.30745 151 N 18 px Ryd( 3p) 0.00038 0.64791 152 N 18 py Val( 2p) 1.44027 -0.33543 153 N 18 py Ryd( 3p) 0.00209 0.64454 154 N 18 pz Val( 2p) 1.05917 -0.30479 155 N 18 pz Ryd( 3p) 0.00023 0.65137 156 N 18 dxy Ryd( 3d) 0.00408 1.94069 157 N 18 dxz Ryd( 3d) 0.00070 1.59871 158 N 18 dyz Ryd( 3d) 0.00363 1.70685 159 N 18 dx2y2 Ryd( 3d) 0.00411 1.96162 160 N 18 dz2 Ryd( 3d) 0.00137 1.78354 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28905 1.99950 5.28314 0.00641 7.28905 C 2 -0.48856 1.99946 4.47443 0.01467 6.48856 H 3 0.26948 0.00000 0.72951 0.00101 0.73052 H 4 0.27376 0.00000 0.72526 0.00098 0.72624 H 5 0.28207 0.00000 0.71680 0.00113 0.71793 C 6 -0.48856 1.99946 4.47443 0.01467 6.48856 H 7 0.27376 0.00000 0.72526 0.00098 0.72624 H 8 0.26948 0.00000 0.72951 0.00101 0.73052 H 9 0.28207 0.00000 0.71680 0.00113 0.71793 C 10 -0.48532 1.99946 4.47117 0.01468 6.48532 H 11 0.27077 0.00000 0.72821 0.00101 0.72923 H 12 0.27077 0.00000 0.72821 0.00101 0.72923 H 13 0.27682 0.00000 0.72222 0.00096 0.72318 C 14 -0.35763 1.99915 4.34259 0.01589 6.35763 H 15 0.30883 0.00000 0.68974 0.00143 0.69117 H 16 0.30883 0.00000 0.68974 0.00143 0.69117 C 17 0.20872 1.99940 3.75870 0.03319 5.79128 N 18 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * 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 ( 99.7550% of 54) Natural Rydberg Basis 0.13233 ( 0.2450% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.72) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.72) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.72) C 14 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 15 1S( 0.69) H 16 1S( 0.69) 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 53.68740 0.31260 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69135 ( 99.228% of 40) ================== ============================ Total Lewis 53.68740 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23950 ( 0.444% of 54) Rydberg non-Lewis 0.07309 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31260 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98447) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2819 -0.0014 -0.4085 0.0000 0.7070 -0.0008 0.0043 -0.0077 -0.0118 -0.0017 0.0092 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4191 0.0187 -0.7269 -0.0328 0.0113 -0.0196 -0.0274 -0.0036 0.0204 2. (1.98447) BD ( 1) N 1 - C 6 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2819 -0.0014 -0.4085 0.0000 -0.7070 0.0008 0.0043 0.0077 0.0118 -0.0017 0.0092 ( 33.12%) 0.5755* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3006 0.0112 0.4191 0.0187 0.7269 0.0328 0.0113 0.0196 0.0274 -0.0036 0.0204 3. (1.98349) BD ( 1) N 1 - C 10 ( 66.64%) 0.8163* N 1 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 -0.2860 -0.0037 0.8159 -0.0023 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0124 -0.0094 ( 33.36%) 0.5776* C 10 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 0.3003 0.0096 -0.8373 -0.0370 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0270 -0.0207 4. (1.97748) BD ( 1) N 1 - C 14 ( 64.52%) 0.8033* N 1 s( 24.09%)p 3.15( 75.87%)d 0.00( 0.04%) 0.0000 0.4908 -0.0010 0.0003 0.8710 0.0008 0.0035 0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 0.0168 -0.0097 ( 35.48%) 0.5956* C 14 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.8872 -0.0303 -0.0490 0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 0.0315 -0.0197 5. (1.99102) BD ( 1) C 2 - H 3 ( 63.48%) 0.7968* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2925 -0.0147 0.4277 -0.0203 0.6829 0.0117 0.0086 0.0112 0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 -0.0211 6. (1.98976) BD ( 1) C 2 - H 4 ( 63.66%) 0.7979* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.8559 -0.0062 -0.0138 0.0134 0.0298 -0.0220 0.0029 -0.0051 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0020 0.0033 7. (1.98997) BD ( 1) C 2 - H 5 ( 64.14%) 0.8009* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.3001 0.0159 0.7995 -0.0021 0.0184 -0.0227 0.0142 0.0015 -0.0042 0.0129 0.0110 ( 35.86%) 0.5988* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 0.0033 8. (1.98976) BD ( 1) C 6 - H 7 ( 63.66%) 0.7979* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.8559 -0.0062 -0.0138 0.0134 -0.0298 0.0220 0.0029 0.0051 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0020 -0.0033 9. (1.99102) BD ( 1) C 6 - H 8 ( 63.48%) 0.7968* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2925 -0.0147 0.4277 -0.0203 -0.6829 -0.0117 0.0086 -0.0112 -0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 0.0211 10. (1.98997) BD ( 1) C 6 - H 9 ( 64.14%) 0.8009* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.3001 0.0159 0.7995 -0.0021 -0.0184 0.0227 0.0142 -0.0015 0.0042 0.0129 0.0110 ( 35.86%) 0.5988* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 -0.0033 11. (1.99104) BD ( 1) C 10 - H 11 ( 63.56%) 0.7972* C 10 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2963 -0.0159 0.3829 0.0195 0.7068 -0.0116 0.0059 0.0130 0.0121 0.0009 0.0133 ( 36.44%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 12. (1.99104) BD ( 1) C 10 - H 12 ( 63.56%) 0.7972* C 10 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2963 -0.0159 0.3829 0.0195 -0.7068 0.0116 0.0059 -0.0130 -0.0121 0.0009 0.0133 ( 36.44%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 13. (1.98974) BD ( 1) C 10 - H 13 ( 63.81%) 0.7988* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.8561 -0.0071 0.0302 -0.0256 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0190 0.0110 ( 36.19%) 0.6016* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0229 0.0036 0.0000 14. (1.97038) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.2377 0.0188 0.4265 0.0007 0.7067 -0.0193 0.0032 0.0090 0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0094 -0.0121 -0.0180 15. (1.97038) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.2377 0.0188 0.4265 0.0007 -0.7067 0.0193 0.0032 -0.0090 -0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0094 -0.0121 0.0180 16. (1.98885) BD ( 1) C 14 - C 17 ( 51.35%) 0.7166* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.3101 0.0166 -0.7955 0.0026 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0186 -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 -0.2764 0.0158 0.6346 -0.0012 0.0000 0.0000 -0.0140 0.0000 0.0000 -0.0093 -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 0.6910 -0.0450 -0.0044 0.2530 0.0277 -0.6724 -0.0586 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.2949 -0.0024 0.6767 0.0078 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.0358 -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 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0060 -0.0227 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 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0256 0.0584 0.0000 0.0000 19. (1.96829) 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 0.0255 -0.0157 -0.0026 0.9258 -0.0202 0.3757 -0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0128 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.46( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9204 0.0137 0.3852 0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0460 0.0003 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99915) CR ( 1) C 14 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 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 0.0000 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 0.0002 0.0000 -0.0005 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( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.2479 -0.0082 -0.6230 0.0262 0.0000 0.0000 0.0160 0.0000 0.0000 0.0158 0.0125 28. (0.00075) RY*( 1) N 1 s( 71.90%)p 0.09( 6.79%)d 0.30( 21.32%) 0.0000 0.0011 0.8479 -0.0031 0.0040 -0.0807 -0.0023 0.2477 0.0000 0.0000 0.3007 0.0000 0.0000 -0.3249 -0.1309 29. (0.00075) RY*( 2) N 1 s( 0.00%)p 1.00( 23.99%)d 3.17( 76.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.4897 0.0000 0.8563 -0.1637 0.0000 0.0000 30. (0.00068) RY*( 3) N 1 s( 14.71%)p 0.02( 0.22%)d 5.78( 85.07%) 0.0000 0.0008 0.3829 0.0226 0.0054 0.0060 0.0051 -0.0462 0.0000 0.0000 -0.5827 0.0000 0.0000 0.1405 0.7010 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.3147 0.0000 0.0013 0.9490 0.0000 0.0000 32. (0.00061) RY*( 5) N 1 s( 4.97%)p 7.90( 39.30%)d11.21( 55.73%) 0.0000 0.0008 0.2200 -0.0364 -0.0003 -0.0211 -0.0162 -0.6263 0.0000 0.0000 -0.4938 0.0000 0.0000 -0.1357 -0.5432 33. (0.00057) RY*( 6) N 1 s( 6.41%)p 0.40( 2.56%)d14.20( 91.03%) 0.0000 0.0000 0.2523 0.0207 -0.0213 0.0027 0.0031 0.1586 0.0000 0.0000 0.0006 0.0000 0.0000 0.9029 -0.3084 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.22( 53.52%)d26.98( 44.82%) 0.0000 0.0003 0.1155 -0.0571 0.0030 -0.1969 0.0106 -0.7045 0.0000 0.0000 0.5553 0.0000 0.0000 0.2008 0.3154 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.12%)d 0.51( 33.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8131 0.0000 -0.5163 -0.2688 0.0000 0.0000 36. (0.00021) RY*( 9) N 1 s( 0.91%)p99.99( 97.24%)d 2.01( 1.84%) 0.0000 0.0031 0.0951 0.0094 -0.0017 0.9766 0.0034 -0.1367 0.0000 0.0000 0.1303 0.0000 0.0000 0.0068 0.0373 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 -0.0082 -0.4251 -0.0140 -0.6718 -0.0128 -0.5273 -0.0574 0.0624 0.1164 0.0374 0.2579 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0193 -0.7968 0.0123 0.5234 0.0005 -0.0293 -0.0848 0.1512 -0.1036 -0.2208 0.0125 40. (0.00149) RY*( 3) C 2 s( 59.56%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0150 -0.1978 0.0224 -0.2660 -0.0378 0.5258 0.0368 -0.0769 -0.0837 0.0124 0.0391 41. (0.00029) RY*( 4) C 2 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0120 0.2544 -0.0161 0.3536 0.0291 -0.6290 0.0742 -0.0995 -0.1136 -0.0190 0.0900 42. (0.00002) RY*( 5) C 2 s( 1.39%)p 0.90( 1.24%)d70.04( 97.37%) 43. (0.00002) RY*( 6) C 2 s( 1.90%)p 1.55( 2.95%)d50.10( 95.15%) 44. (0.00002) RY*( 7) C 2 s( 1.70%)p 1.77( 3.02%)d56.02( 95.28%) 45. (0.00002) RY*( 8) C 2 s( 0.47%)p10.52( 4.91%)d99.99( 94.63%) 46. (0.00002) RY*( 9) C 2 s( 3.69%)p 1.70( 6.27%)d24.40( 90.04%) 47. (0.00000) RY*(10) C 2 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 48. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0082 0.0073 0.0407 49. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 50. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 52. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0073 0.0121 53. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 54. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 55. (0.00000) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 56. (0.00062) RY*( 1) H 5 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0329 -0.0193 0.0168 57. (0.00006) RY*( 2) H 5 s( 0.13%)p99.99( 99.87%) 58. (0.00005) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 59. (0.00001) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 -0.0082 -0.4251 -0.0140 -0.6718 0.0128 0.5273 -0.0574 -0.0624 -0.1164 0.0374 0.2579 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0193 -0.7968 0.0123 0.5234 -0.0005 0.0293 -0.0848 -0.1512 0.1036 -0.2208 0.0125 62. (0.00149) RY*( 3) C 6 s( 59.56%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0150 -0.1978 0.0224 -0.2660 0.0378 -0.5258 0.0368 0.0769 0.0837 0.0124 0.0391 63. (0.00029) RY*( 4) C 6 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0120 0.2544 -0.0161 0.3536 -0.0291 0.6290 0.0742 0.0995 0.1136 -0.0190 0.0900 64. (0.00002) RY*( 5) C 6 s( 1.39%)p 0.90( 1.24%)d70.04( 97.37%) 65. (0.00002) RY*( 6) C 6 s( 1.90%)p 1.55( 2.95%)d50.10( 95.15%) 66. (0.00002) RY*( 7) C 6 s( 1.70%)p 1.77( 3.02%)d56.02( 95.28%) 67. (0.00002) RY*( 8) C 6 s( 0.47%)p10.52( 4.91%)d99.99( 94.63%) 68. (0.00002) RY*( 9) C 6 s( 3.69%)p 1.70( 6.27%)d24.40( 90.04%) 69. (0.00000) RY*(10) C 6 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 70. (0.00048) RY*( 1) H 7 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0073 -0.0121 71. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.25%)p99.99( 99.75%) 74. (0.00050) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0082 0.0073 -0.0407 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 78. (0.00062) RY*( 1) H 9 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0329 -0.0193 -0.0168 79. (0.00006) RY*( 2) H 9 s( 0.13%)p99.99( 99.87%) 80. (0.00005) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 81. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 82. (0.00309) RY*( 1) C 10 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0025 0.0058 -0.0007 0.0226 0.9017 0.0057 0.3121 0.0000 0.0000 -0.1925 0.0000 0.0000 0.2160 -0.0727 83. (0.00303) RY*( 2) C 10 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 0.0169 -0.3103 0.0000 0.0000 84. (0.00137) RY*( 3) C 10 s( 61.05%)p 0.61( 37.06%)d 0.03( 1.88%) 0.0000 -0.0071 0.7813 0.0068 0.0134 -0.2078 -0.0420 0.5705 0.0000 0.0000 -0.0823 0.0000 0.0000 -0.0772 -0.0781 85. (0.00027) RY*( 4) C 10 s( 36.53%)p 1.66( 60.49%)d 0.08( 2.98%) 0.0000 0.0170 0.5738 0.1890 -0.0112 0.2419 0.0332 -0.7383 0.0000 0.0000 -0.1172 0.0000 0.0000 -0.0915 -0.0880 86. (0.00002) RY*( 5) C 10 s( 2.04%)p 1.98( 4.03%)d46.03( 93.93%) 87. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 88. (0.00002) RY*( 7) C 10 s( 2.44%)p 1.92( 4.70%)d37.98( 92.86%) 89. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 9.66%)d 9.35( 90.34%) 90. (0.00001) RY*( 9) C 10 s( 2.09%)p 0.27( 0.57%)d46.54( 97.34%) 91. (0.00000) RY*(10) C 10 s( 95.82%)p 0.02( 2.33%)d 0.02( 1.86%) 92. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0296 0.0340 93. (0.00006) RY*( 2) H 11 s( 0.02%)p99.99( 99.98%) 94. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 96. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0296 -0.0340 97. (0.00006) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 98. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 100. (0.00046) RY*( 1) H 13 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0424 0.0056 0.0000 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00006) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 104. (0.00384) RY*( 1) C 14 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 -0.2513 -0.1630 0.0000 0.0000 105. (0.00323) RY*( 2) C 14 s( 0.72%)p99.99( 88.43%)d15.01( 10.85%) 0.0000 -0.0011 0.0798 0.0293 -0.0178 0.3617 -0.0097 -0.8678 0.0000 0.0000 0.3178 0.0000 0.0000 -0.0331 0.0797 106. (0.00182) RY*( 3) C 14 s( 87.82%)p 0.12( 10.31%)d 0.02( 1.87%) 0.0000 0.0025 0.9370 0.0109 -0.0295 0.2386 -0.0130 0.2125 0.0000 0.0000 0.0696 0.0000 0.0000 -0.1098 -0.0425 107. (0.00063) RY*( 4) C 14 s( 1.68%)p30.94( 52.03%)d27.52( 46.28%) 0.0000 0.0128 0.1257 -0.0293 0.0068 -0.7120 -0.0022 -0.1152 0.0000 0.0000 0.3636 0.0000 0.0000 -0.5435 0.1877 108. (0.00038) RY*( 5) C 14 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0261 0.0000 -0.4734 0.8804 0.0000 0.0000 109. (0.00037) RY*( 6) C 14 s( 8.26%)p 4.67( 38.59%)d 6.43( 53.15%) 0.0000 0.0090 0.2872 -0.0051 0.0440 -0.5453 -0.0032 -0.2942 0.0000 0.0000 -0.1275 0.0000 0.0000 0.6860 -0.2113 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.46( 10.31%)d99.99( 89.03%) 111. (0.00003) RY*( 8) C 14 s( 97.36%)p 0.00( 0.17%)d 0.03( 2.46%) 112. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 113. (0.00001) RY*(10) C 14 s( 3.45%)p 0.13( 0.44%)d27.84( 96.11%) 114. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0773 -0.0968 0.0700 115. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 116. (0.00005) RY*( 3) H 15 s( 1.75%)p56.03( 98.25%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0773 -0.0968 -0.0700 119. (0.00005) RY*( 2) H 16 s( 0.03%)p99.99( 99.97%) 120. (0.00005) RY*( 3) H 16 s( 1.75%)p56.03( 98.25%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 0.0298 -0.3387 -0.0558 0.8338 0.0000 0.0000 -0.0552 0.0000 0.0000 -0.0405 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9241 0.0000 -0.1030 0.3673 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.18%)p 5.23( 79.43%)d 0.36( 5.39%) 0.0000 -0.0184 0.3821 0.0735 0.0366 0.8740 -0.0089 0.1701 0.0000 0.0000 0.1318 0.0000 0.0000 -0.1908 0.0126 125. (0.00086) RY*( 4) C 17 s( 67.50%)p 0.32( 21.76%)d 0.16( 10.74%) 0.0000 -0.0087 0.7566 0.3201 0.0109 -0.1893 -0.0305 -0.4251 0.0000 0.0000 -0.1627 0.0000 0.0000 0.2844 -0.0028 126. (0.00009) RY*( 5) C 17 s( 66.82%)p 0.06( 4.04%)d 0.44( 29.14%) 127. (0.00002) RY*( 6) C 17 s( 27.56%)p 0.12( 3.27%)d 2.51( 69.16%) 128. (0.00003) RY*( 7) C 17 s( 0.00%)p 1.00( 7.06%)d13.16( 92.94%) 129. (0.00001) RY*( 8) C 17 s( 0.00%)p 1.00( 7.55%)d12.25( 92.45%) 130. (0.00001) RY*( 9) C 17 s( 4.41%)p 2.32( 10.23%)d19.35( 85.36%) 131. (0.00000) RY*(10) C 17 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0120 0.0527 0.0343 -0.5164 0.0000 0.0000 0.0816 0.0000 0.0000 0.0227 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 -0.0020 -0.4877 0.0028 0.6145 0.0000 0.0000 -0.2014 0.0000 0.0000 -0.2954 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.61( 83.32%)d 1.52( 10.07%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.80%)d 0.00( 0.16%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00001) RY*( 6) N 18 s( 1.04%)p12.39( 12.89%)d82.69( 86.07%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 140. (0.00000) RY*( 9) N 18 s( 2.14%)p 3.57( 7.66%)d42.06( 90.19%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.64( 4.61%)d99.99( 94.57%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.2819 0.0014 0.4085 0.0000 -0.7070 0.0008 -0.0043 0.0077 0.0118 0.0017 -0.0092 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.3006 -0.0112 -0.4191 -0.0187 0.7269 0.0328 -0.0113 0.0196 0.0274 0.0036 -0.0204 143. (0.01787) BD*( 1) N 1 - C 6 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.2819 0.0014 0.4085 0.0000 0.7070 -0.0008 -0.0043 -0.0077 -0.0118 0.0017 -0.0092 ( 66.88%) -0.8178* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.3006 -0.0112 -0.4191 -0.0187 -0.7269 -0.0328 -0.0113 -0.0196 -0.0274 0.0036 -0.0204 144. (0.01631) BD*( 1) N 1 - C 10 ( 33.36%) 0.5776* N 1 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 0.2860 0.0037 -0.8159 0.0023 0.0000 0.0000 0.0088 0.0000 0.0000 0.0124 0.0094 ( 66.64%) -0.8163* C 10 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.3003 -0.0096 0.8373 0.0370 0.0000 0.0000 0.0223 0.0000 0.0000 0.0270 0.0207 145. (0.04328) BD*( 1) N 1 - C 14 ( 35.48%) 0.5956* N 1 s( 24.09%)p 3.15( 75.87%)d 0.00( 0.04%) 0.0000 -0.4908 0.0010 -0.0003 -0.8710 -0.0008 -0.0035 -0.0042 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0168 0.0097 ( 64.52%) -0.8033* C 14 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 0.8872 0.0303 0.0490 -0.0029 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0315 0.0197 146. (0.00443) BD*( 1) C 2 - H 3 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2925 0.0147 -0.4277 0.0203 -0.6829 -0.0117 -0.0086 -0.0112 -0.0167 0.0032 -0.0065 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 0.0211 147. (0.00412) BD*( 1) C 2 - H 4 ( 36.34%) 0.6028* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.8559 0.0062 0.0138 -0.0134 -0.0298 0.0220 -0.0029 0.0051 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0020 -0.0033 148. (0.00555) BD*( 1) C 2 - H 5 ( 35.86%) 0.5988* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.3001 -0.0159 -0.7995 0.0021 -0.0184 0.0227 -0.0142 -0.0015 0.0042 -0.0129 -0.0110 ( 64.14%) -0.8009* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 -0.0033 149. (0.00412) BD*( 1) C 6 - H 7 ( 36.34%) 0.6028* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.8559 0.0062 0.0138 -0.0134 0.0298 -0.0220 -0.0029 -0.0051 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0020 0.0033 150. (0.00443) BD*( 1) C 6 - H 8 ( 36.52%) 0.6043* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.2925 0.0147 -0.4277 0.0203 0.6829 0.0117 -0.0086 0.0112 0.0167 0.0032 -0.0065 ( 63.48%) -0.7968* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 -0.0211 151. (0.00555) BD*( 1) C 6 - H 9 ( 35.86%) 0.5988* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.3001 -0.0159 -0.7995 0.0021 0.0184 -0.0227 -0.0142 0.0015 -0.0042 -0.0129 -0.0110 ( 64.14%) -0.8009* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 0.0033 152. (0.00470) BD*( 1) C 10 - H 11 ( 36.44%) 0.6037* C 10 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2963 0.0159 -0.3829 -0.0195 -0.7068 0.0116 -0.0059 -0.0130 -0.0121 -0.0009 -0.0133 ( 63.56%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 153. (0.00470) BD*( 1) C 10 - H 12 ( 36.44%) 0.6037* C 10 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2963 0.0159 -0.3829 -0.0195 0.7068 -0.0116 -0.0059 0.0130 0.0121 -0.0009 -0.0133 ( 63.56%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 154. (0.00406) BD*( 1) C 10 - H 13 ( 36.19%) 0.6016* C 10 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.8561 0.0071 -0.0302 0.0256 0.0000 0.0000 0.0054 0.0000 0.0000 0.0190 -0.0110 ( 63.81%) -0.7988* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0229 -0.0036 0.0000 155. (0.01270) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.2377 -0.0188 -0.4265 -0.0007 -0.7067 0.0193 -0.0032 -0.0090 -0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0094 0.0121 0.0180 156. (0.01270) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.2377 -0.0188 -0.4265 -0.0007 0.7067 -0.0193 -0.0032 0.0090 0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0094 0.0121 -0.0180 157. (0.02337) BD*( 1) C 14 - C 17 ( 48.65%) 0.6975* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.3101 -0.0166 0.7955 -0.0026 0.0000 0.0000 0.0135 0.0000 0.0000 0.0186 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 0.2764 -0.0158 -0.6346 0.0012 0.0000 0.0000 0.0140 0.0000 0.0000 0.0093 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 0.6910 -0.0450 -0.0044 0.2530 0.0277 -0.6724 -0.0586 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.2949 -0.0024 0.6767 0.0078 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.0358 -0.0303 159. (0.02866) 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 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0060 -0.0227 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 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0256 0.0584 0.0000 0.0000 160. (0.01519) 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 0.0255 -0.0157 -0.0026 0.9258 -0.0202 0.3757 -0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0128 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.46( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9204 0.0137 0.3852 0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0460 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 ======================================================================================== 4. BD ( 1) N 1 - C 14 90.0 1.4 -- -- -- 90.0 182.9 1.4 17. BD ( 1) C 17 - N 18 90.0 292.0 90.0 291.0 1.0 90.0 113.5 1.5 18. BD ( 2) C 17 - N 18 90.0 292.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 292.0 90.0 22.0 90.0 90.0 22.8 89.2 27. LP ( 1) N 18 -- -- 90.0 291.9 -- -- -- -- 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) N 1 - C 2 / 60. RY*( 1) C 6 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 / 83. RY*( 2) C 10 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 /104. RY*( 1) C 14 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 10 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 10 - H 12 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 2. BD ( 1) N 1 - C 6 / 38. RY*( 1) C 2 1.27 1.59 0.040 2. BD ( 1) N 1 - C 6 / 83. RY*( 2) C 10 0.95 1.60 0.035 2. BD ( 1) N 1 - C 6 /104. RY*( 1) C 14 1.22 1.81 0.042 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 2. BD ( 1) N 1 - C 6 /144. BD*( 1) N 1 - C 10 0.71 0.96 0.023 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 2. BD ( 1) N 1 - C 6 /146. BD*( 1) C 2 - H 3 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 10 - H 11 1.06 1.18 0.032 2. BD ( 1) N 1 - C 6 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 3. BD ( 1) N 1 - C 10 / 39. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 / 61. RY*( 2) C 6 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 /105. RY*( 2) C 14 1.13 1.57 0.038 3. BD ( 1) N 1 - C 10 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 3. BD ( 1) N 1 - C 10 /143. BD*( 1) N 1 - C 6 0.68 0.97 0.023 3. BD ( 1) N 1 - C 10 /145. BD*( 1) N 1 - C 14 0.71 0.94 0.023 3. BD ( 1) N 1 - C 10 /148. BD*( 1) C 2 - H 5 1.05 1.20 0.032 3. BD ( 1) N 1 - C 10 /151. BD*( 1) C 6 - H 9 1.05 1.20 0.032 3. BD ( 1) N 1 - C 10 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 4. BD ( 1) N 1 - C 14 / 39. RY*( 2) C 2 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 61. RY*( 2) C 6 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 82. RY*( 1) C 10 1.30 1.60 0.041 4. BD ( 1) N 1 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 4. BD ( 1) N 1 - C 14 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /143. BD*( 1) N 1 - C 6 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /147. BD*( 1) C 2 - H 4 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /149. BD*( 1) C 6 - H 7 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /154. BD*( 1) C 10 - H 13 0.97 1.19 0.030 4. BD ( 1) N 1 - C 14 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 4. BD ( 1) N 1 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 5. BD ( 1) C 2 - H 3 /143. BD*( 1) N 1 - C 6 2.59 0.77 0.040 6. BD ( 1) C 2 - H 4 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 7. BD ( 1) C 2 - H 5 /144. BD*( 1) N 1 - C 10 2.58 0.76 0.040 8. BD ( 1) C 6 - H 7 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 10. BD ( 1) C 6 - H 9 /144. BD*( 1) N 1 - C 10 2.58 0.76 0.040 11. BD ( 1) C 10 - H 11 /143. BD*( 1) N 1 - C 6 2.55 0.77 0.040 12. BD ( 1) C 10 - H 12 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 13. BD ( 1) C 10 - H 13 /145. BD*( 1) N 1 - C 14 2.64 0.74 0.040 14. BD ( 1) C 14 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 14 - H 15 /143. BD*( 1) N 1 - C 6 2.64 0.78 0.041 14. BD ( 1) C 14 - H 15 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 14. BD ( 1) C 14 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 14 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 14 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 14 - H 16 /123. RY*( 2) C 17 1.12 1.45 0.036 15. BD ( 1) C 14 - H 16 /142. BD*( 1) N 1 - C 2 2.64 0.78 0.041 15. BD ( 1) C 14 - H 16 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 15. BD ( 1) C 14 - H 16 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 15. BD ( 1) C 14 - H 16 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 15. BD ( 1) C 14 - H 16 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 16. BD ( 1) C 14 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 14 - C 17 /144. BD*( 1) N 1 - C 10 1.54 0.96 0.034 16. BD ( 1) C 14 - C 17 /155. BD*( 1) C 14 - H 15 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /156. BD*( 1) C 14 - H 16 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 /106. RY*( 3) C 14 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 14 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 14 - H 15 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /156. BD*( 1) C 14 - H 16 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 /107. RY*( 4) C 14 0.50 1.69 0.026 19. BD ( 3) C 17 - N 18 /145. BD*( 1) N 1 - C 14 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 14 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 14 - H 16 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 62. RY*( 3) C 6 0.78 15.39 0.098 20. CR ( 1) N 1 / 84. RY*( 3) C 10 0.76 15.43 0.097 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.53 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.54 10.76 0.068 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.62 10.81 0.073 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.54 10.76 0.068 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.53 10.76 0.068 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.62 10.81 0.073 23. CR ( 1) C 10 / 92. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 10 / 96. RY*( 1) H 12 0.54 10.77 0.068 23. CR ( 1) C 10 /100. RY*( 1) H 13 0.55 10.76 0.069 24. CR ( 1) C 14 / 36. RY*( 9) N 1 0.74 11.12 0.081 24. CR ( 1) C 14 /114. RY*( 1) H 15 0.56 10.82 0.069 24. CR ( 1) C 14 /118. RY*( 1) H 16 0.56 10.82 0.069 24. CR ( 1) C 14 /122. RY*( 1) C 17 1.23 10.86 0.104 24. CR ( 1) C 14 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 25. CR ( 1) C 17 /105. RY*( 2) C 14 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 14 - 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 14 - 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) N 1 - C 2 1.98447 -0.92011 60(v),104(v),153(v),150(v) 156(v),83(v),144(g),143(g) 145(g) 2. BD ( 1) N 1 - C 6 1.98447 -0.92011 38(v),104(v),152(v),146(v) 155(v),83(v),144(g),142(g) 145(g) 3. BD ( 1) N 1 - C 10 1.98349 -0.92273 157(v),105(v),148(v),151(v) 39(v),61(v),145(g),142(g) 143(g) 4. BD ( 1) N 1 - C 14 1.97748 -0.92432 160(v),158(v),82(v),154(v) 147(v),149(v),39(v),61(v) 124(v),142(g),143(g) 5. BD ( 1) C 2 - H 3 1.99102 -0.72199 143(v) 6. BD ( 1) C 2 - H 4 1.98976 -0.72136 145(v) 7. BD ( 1) C 2 - H 5 1.98997 -0.72015 144(v) 8. BD ( 1) C 6 - H 7 1.98976 -0.72136 145(v) 9. BD ( 1) C 6 - H 8 1.99102 -0.72199 142(v) 10. BD ( 1) C 6 - H 9 1.98997 -0.72015 144(v) 11. BD ( 1) C 10 - H 11 1.99104 -0.72680 143(v) 12. BD ( 1) C 10 - H 12 1.99104 -0.72680 142(v) 13. BD ( 1) C 10 - H 13 1.98974 -0.72526 145(v) 14. BD ( 1) C 14 - H 15 1.97038 -0.74001 159(v),158(v),143(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97038 -0.74001 159(v),158(v),142(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98885 -0.91559 158(g),132(v),144(v),155(g) 156(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21717 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50919 155(v),156(v) 19. BD ( 3) C 17 - N 18 1.96829 -0.50993 145(v),155(v),156(v),107(v) 20. CR ( 1) N 1 1.99950 -14.50022 40(v),62(v),84(v) 21. CR ( 1) C 2 1.99945 -10.30164 56(v),52(v),48(v) 22. CR ( 1) C 6 1.99945 -10.30164 78(v),70(v),74(v) 23. CR ( 1) C 10 1.99946 -10.30708 100(v),92(v),96(v) 24. CR ( 1) C 14 1.99915 -10.34247 158(v),122(v),36(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27371 105(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25136 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68176 122(v),157(v),126(v) 28. RY*( 1) N 1 0.00075 1.51400 29. RY*( 2) N 1 0.00075 1.57263 30. RY*( 3) N 1 0.00068 1.71962 31. RY*( 4) N 1 0.00065 1.94644 32. RY*( 5) N 1 0.00061 1.72822 33. RY*( 6) N 1 0.00057 2.03468 34. RY*( 7) N 1 0.00040 1.26642 35. RY*( 8) N 1 0.00022 1.12501 36. RY*( 9) N 1 0.00021 0.77697 37. RY*( 10) N 1 0.00001 3.81907 38. RY*( 1) C 2 0.00309 0.66730 39. RY*( 2) C 2 0.00283 0.67236 40. RY*( 3) C 2 0.00149 0.89002 41. RY*( 4) C 2 0.00029 0.83132 42. RY*( 5) C 2 0.00002 1.99686 43. RY*( 6) C 2 0.00002 1.92714 44. RY*( 7) C 2 0.00002 2.01041 45. RY*( 8) C 2 0.00002 2.18675 46. RY*( 9) C 2 0.00002 2.07560 47. RY*( 10) C 2 0.00000 3.83392 48. RY*( 1) H 3 0.00050 0.46294 49. RY*( 2) H 3 0.00005 2.15404 50. RY*( 3) H 3 0.00005 2.15679 51. RY*( 4) H 3 0.00000 2.76596 52. RY*( 1) H 4 0.00048 0.46246 53. RY*( 2) H 4 0.00005 2.16537 54. RY*( 3) H 4 0.00005 2.14714 55. RY*( 4) H 4 0.00000 2.76656 56. RY*( 1) H 5 0.00062 0.50551 57. RY*( 2) H 5 0.00006 2.18089 58. RY*( 3) H 5 0.00005 2.16956 59. RY*( 4) H 5 0.00001 2.75527 60. RY*( 1) C 6 0.00309 0.66730 61. RY*( 2) C 6 0.00283 0.67236 62. RY*( 3) C 6 0.00149 0.89002 63. RY*( 4) C 6 0.00029 0.83132 64. RY*( 5) C 6 0.00002 1.99686 65. RY*( 6) C 6 0.00002 1.92714 66. RY*( 7) C 6 0.00002 2.01041 67. RY*( 8) C 6 0.00002 2.18675 68. RY*( 9) C 6 0.00002 2.07560 69. RY*( 10) C 6 0.00000 3.83392 70. RY*( 1) H 7 0.00048 0.46246 71. RY*( 2) H 7 0.00005 2.16537 72. RY*( 3) H 7 0.00005 2.14714 73. RY*( 4) H 7 0.00000 2.76656 74. RY*( 1) H 8 0.00050 0.46294 75. RY*( 2) H 8 0.00005 2.15404 76. RY*( 3) H 8 0.00005 2.15679 77. RY*( 4) H 8 0.00000 2.76596 78. RY*( 1) H 9 0.00062 0.50551 79. RY*( 2) H 9 0.00006 2.18089 80. RY*( 3) H 9 0.00005 2.16956 81. RY*( 4) H 9 0.00001 2.75527 82. RY*( 1) C 10 0.00309 0.67161 83. RY*( 2) C 10 0.00303 0.67773 84. RY*( 3) C 10 0.00137 0.93132 85. RY*( 4) C 10 0.00027 0.82945 86. RY*( 5) C 10 0.00002 1.88646 87. RY*( 6) C 10 0.00001 2.00918 88. RY*( 7) C 10 0.00002 2.09799 89. RY*( 8) C 10 0.00001 1.99187 90. RY*( 9) C 10 0.00001 2.13653 91. RY*( 10) C 10 0.00000 3.86312 92. RY*( 1) H 11 0.00051 0.46150 93. RY*( 2) H 11 0.00006 2.15784 94. RY*( 3) H 11 0.00005 2.14790 95. RY*( 4) H 11 0.00000 2.75745 96. RY*( 1) H 12 0.00051 0.46150 97. RY*( 2) H 12 0.00006 2.15784 98. RY*( 3) H 12 0.00005 2.14790 99. RY*( 4) H 12 0.00000 2.75745 100. RY*( 1) H 13 0.00046 0.45766 101. RY*( 2) H 13 0.00005 2.15440 102. RY*( 3) H 13 0.00006 2.15930 103. RY*( 4) H 13 0.00000 2.76448 104. RY*( 1) C 14 0.00384 0.88520 105. RY*( 2) C 14 0.00323 0.64958 106. RY*( 3) C 14 0.00182 1.19154 107. RY*( 4) C 14 0.00063 1.18495 108. RY*( 5) C 14 0.00038 1.94423 109. RY*( 6) C 14 0.00037 1.33416 110. RY*( 7) C 14 0.00004 1.99871 111. RY*( 8) C 14 0.00003 4.09712 112. RY*( 9) C 14 0.00001 1.97677 113. RY*( 10) C 14 0.00001 1.99077 114. RY*( 1) H 15 0.00094 0.47823 115. RY*( 2) H 15 0.00005 2.18438 116. RY*( 3) H 15 0.00005 2.16585 117. RY*( 4) H 15 0.00001 2.74342 118. RY*( 1) H 16 0.00094 0.47823 119. RY*( 2) H 16 0.00005 2.18438 120. RY*( 3) H 16 0.00005 2.16585 121. RY*( 4) H 16 0.00001 2.74342 122. RY*( 1) C 17 0.01850 0.52123 123. RY*( 2) C 17 0.00266 0.70676 124. RY*( 3) C 17 0.00211 0.69739 125. RY*( 4) C 17 0.00086 0.93520 126. RY*( 5) C 17 0.00009 3.80455 127. RY*( 6) C 17 0.00002 2.61326 128. RY*( 7) C 17 0.00003 1.72286 129. RY*( 8) C 17 0.00001 1.86564 130. RY*( 9) C 17 0.00001 2.16946 131. RY*( 10) C 17 0.00000 1.61532 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12181 134. RY*( 3) N 18 0.00002 0.97998 135. RY*( 4) N 18 0.00000 3.81691 136. RY*( 5) N 18 0.00001 0.64925 137. RY*( 6) N 18 0.00001 1.72421 138. RY*( 7) N 18 0.00000 1.59881 139. RY*( 8) N 18 0.00000 1.70782 140. RY*( 9) N 18 0.00000 1.78002 141. RY*( 10) N 18 0.00000 1.65254 142. BD*( 1) N 1 - C 2 0.01787 0.04436 143. BD*( 1) N 1 - C 6 0.01787 0.04436 144. BD*( 1) N 1 - C 10 0.01631 0.04330 145. BD*( 1) N 1 - C 14 0.04328 0.01950 146. BD*( 1) C 2 - H 3 0.00443 0.26686 147. BD*( 1) C 2 - H 4 0.00412 0.26946 148. BD*( 1) C 2 - H 5 0.00555 0.27684 149. BD*( 1) C 6 - H 7 0.00412 0.26946 150. BD*( 1) C 6 - H 8 0.00443 0.26686 151. BD*( 1) C 6 - H 9 0.00555 0.27684 152. BD*( 1) C 10 - H 11 0.00470 0.26294 153. BD*( 1) C 10 - H 12 0.00470 0.26294 154. BD*( 1) C 10 - H 13 0.00406 0.26673 155. BD*( 1) C 14 - H 15 0.01270 0.24911 156. BD*( 1) C 14 - H 16 0.01270 0.24911 157. BD*( 1) C 14 - C 17 0.02337 0.25340 158. BD*( 1) C 17 - N 18 0.00989 0.71768 159. BD*( 2) C 17 - N 18 0.02866 -0.07049 160. BD*( 3) C 17 - N 18 0.01519 -0.07044 ------------------------------- Total Lewis 53.68740 ( 99.4211%) Valence non-Lewis 0.23950 ( 0.4435%) Rydberg non-Lewis 0.07309 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|AC4610|21-Jan-2013| 0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N(CH3)3(CH2CN )]+ MOs||1,1|N,0,0.51898423,-0.41899443,0.|C,0,1.02158639,0.29384041,1 .23749013|H,0,0.66016349,-0.23506294,2.11994489|H,0,2.11111073,0.28752 052,1.21711785|H,0,0.6505508,1.31838821,1.23275475|C,0,1.02158639,0.29 384041,-1.23749013|H,0,2.11111073,0.28752052,-1.21711785|H,0,0.6601634 9,-0.23506294,-2.11994489|H,0,0.6505508,1.31838821,-1.23275475|C,0,1.0 2158639,-1.8446998,0.|H,0,0.6581796,-2.35072747,0.89488488|H,0,0.65817 96,-2.35072747,-0.89488488|H,0,2.11110571,-1.82592624,0.|C,0,-1.006693 15,-0.45760192,0.|H,0,-1.32674459,-1.00859583,0.88872779|H,0,-1.326744 59,-1.00859583,-0.88872779|C,0,-1.58117179,0.88450084,0.|N,0,-2.015982 99,1.95950893,0.||Version=EM64W-G09RevC.01|State=1-A'|HF=-306.3937693| RMSD=9.929e-009|Dipole=1.4398865,-1.7524424,0.|Quadrupole=0.2781316,-1 .6014015,1.3232699,2.8729743,0.,0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:53:16 2013.