Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2712. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_NBO .chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.58558 -0.88688 -1.23748 H 0.65585 -0.25017 -2.11995 H 1.41708 -1.59093 -1.2165 H -0.36289 -1.42331 -1.23328 C 1.97509 0.73904 0. H 2.02688 1.35991 -0.89525 H 2.02688 1.35991 0.89525 H 2.79175 0.01758 0. C 0.58558 -0.88688 1.23748 H 0.65585 -0.25017 2.11995 H -0.36289 -1.42331 1.23328 H 1.41708 -1.59093 1.2165 C -0.46807 1.00183 0. H -0.35354 1.62818 0.88949 H -0.35354 1.62818 -0.88949 C -1.77656 0.35443 0. N 0.66706 -0.0186 0. N -2.80537 -0.18057 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585581 -0.886881 -1.237484 2 1 0 0.655854 -0.250169 -2.119953 3 1 0 1.417078 -1.590933 -1.216503 4 1 0 -0.362891 -1.423309 -1.233276 5 6 0 1.975088 0.739043 0.000000 6 1 0 2.026875 1.359913 -0.895245 7 1 0 2.026875 1.359913 0.895245 8 1 0 2.791750 0.017576 0.000000 9 6 0 0.585581 -0.886881 1.237484 10 1 0 0.655854 -0.250169 2.119953 11 1 0 -0.362891 -1.423309 1.233276 12 1 0 1.417078 -1.590933 1.216503 13 6 0 -0.468074 1.001830 0.000000 14 1 0 -0.353538 1.628177 0.889487 15 1 0 -0.353538 1.628177 -0.889487 16 6 0 -1.776562 0.354433 0.000000 17 7 0 0.667061 -0.018597 0.000000 18 7 0 -2.805375 -0.180573 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090456 0.000000 3 H 1.089732 1.786990 0.000000 4 H 1.089666 1.788937 1.787923 0.000000 5 C 2.470976 2.685725 2.687014 3.415096 0.000000 6 H 2.691197 2.443761 3.030272 3.683961 1.090699 7 H 3.416715 3.682863 3.679514 4.241215 1.090699 8 H 2.686371 3.021248 2.440677 3.680880 1.089703 9 C 2.474967 3.417999 2.684982 2.700371 2.470976 10 H 3.417999 4.239906 3.675466 3.695706 2.685725 11 H 2.700371 3.695706 3.032788 2.466551 3.415096 12 H 2.684982 3.675466 2.433007 3.032788 2.687014 13 C 2.491743 2.706458 3.428717 2.722743 2.457254 14 H 3.425123 3.688331 4.234731 3.717227 2.646553 15 H 2.707132 2.461930 3.688454 3.070805 2.646553 16 C 2.941419 3.282742 3.932387 2.584531 3.771313 17 N 1.513910 2.132593 2.124770 2.134241 1.511606 18 N 3.678154 4.059452 4.614987 3.005177 4.868112 6 7 8 9 10 6 H 0.000000 7 H 1.790490 0.000000 8 H 1.785599 1.785599 0.000000 9 C 3.416715 2.691197 2.686371 0.000000 10 H 3.682863 2.443761 3.021248 1.090456 0.000000 11 H 4.241215 3.683961 3.680880 1.089666 1.788937 12 H 3.679514 3.030272 2.440677 1.089732 1.786990 13 C 2.674782 2.674782 3.405174 2.491743 2.706458 14 H 2.987240 2.395489 3.643907 2.707132 2.461930 15 H 2.395489 2.987240 3.643907 3.425123 3.688331 16 C 4.034673 4.034673 4.580715 2.941419 3.282742 17 N 2.133271 2.133271 2.124997 1.513910 2.132593 18 N 5.150262 5.150262 5.600631 3.678154 4.059452 11 12 13 14 15 11 H 0.000000 12 H 1.787923 0.000000 13 C 2.722743 3.428717 0.000000 14 H 3.070805 3.688454 1.093900 0.000000 15 H 3.717227 4.234731 1.093900 1.778975 0.000000 16 C 2.584531 3.932387 1.459885 2.106801 2.106801 17 N 2.134241 2.124770 1.526370 2.131824 2.131824 18 N 3.005177 4.614987 2.619361 3.173999 3.173999 16 17 18 16 C 0.000000 17 N 2.471932 0.000000 18 N 1.159606 3.476212 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 6 0 -1.021350 -0.293782 1.237484 2 1 0 -0.661117 0.235910 2.119953 3 1 0 -2.110869 -0.288809 1.216503 4 1 0 -0.648813 -1.317779 1.233276 5 6 0 -1.021350 1.844993 0.000000 6 1 0 -0.657357 2.350631 0.895245 7 1 0 -0.657357 2.350631 -0.895245 8 1 0 -2.110906 1.827089 0.000000 9 6 0 -1.021350 -0.293782 -1.237484 10 1 0 -0.661117 0.235910 -2.119953 11 1 0 -0.648813 -1.317779 -1.233276 12 1 0 -2.110869 -0.288809 -1.216503 13 6 0 1.006699 0.457509 0.000000 14 1 0 1.326548 1.008077 -0.889487 15 1 0 1.326548 1.008077 0.889487 16 6 0 1.580831 -0.884742 0.000000 17 7 0 -0.519191 0.419235 0.000000 18 7 0 2.015369 -1.959853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766223 1.7565424 1.7398993 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 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 315.9076362603 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 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. 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393761620 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -- -14.66833 -14.51515 -10.47145 -10.42993 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07877 -0.97234 Alpha occ. eigenvalues -- -0.94003 -0.93740 -0.83529 -0.74400 -0.72358 Alpha occ. eigenvalues -- -0.71783 -0.66910 -0.65224 -0.61723 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14119 -0.12382 -0.08302 -0.07813 Alpha virt. eigenvalues -- -0.07108 -0.06113 -0.04153 -0.03691 -0.03558 Alpha virt. eigenvalues -- -0.02100 -0.02030 -0.01672 0.00408 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03352 0.03894 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28845 0.29399 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39352 0.41891 0.44257 0.47142 0.49050 Alpha virt. eigenvalues -- 0.52000 0.52640 0.54749 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60929 0.61917 0.63640 0.64197 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68245 0.69549 0.71473 0.72650 Alpha virt. eigenvalues -- 0.73277 0.74505 0.77625 0.77824 0.80155 Alpha virt. eigenvalues -- 0.81858 0.82399 0.99769 1.02744 1.09808 Alpha virt. eigenvalues -- 1.24650 1.25272 1.26099 1.26324 1.29063 Alpha virt. eigenvalues -- 1.30697 1.34486 1.37109 1.45175 1.52373 Alpha virt. eigenvalues -- 1.55026 1.60004 1.60938 1.61387 1.63377 Alpha virt. eigenvalues -- 1.65747 1.66705 1.68709 1.68958 1.76390 Alpha virt. eigenvalues -- 1.77197 1.81542 1.82008 1.82648 1.83826 Alpha virt. eigenvalues -- 1.85982 1.86792 1.89061 1.89094 1.90507 Alpha virt. eigenvalues -- 1.90877 1.92021 1.94604 1.97164 2.07520 Alpha virt. eigenvalues -- 2.10275 2.11230 2.16822 2.20416 2.21344 Alpha virt. eigenvalues -- 2.31424 2.38756 2.40791 2.43287 2.43650 Alpha virt. eigenvalues -- 2.45499 2.46535 2.47880 2.49428 2.53321 Alpha virt. eigenvalues -- 2.61609 2.65544 2.67047 2.67410 2.71141 Alpha virt. eigenvalues -- 2.71222 2.73145 2.76826 2.80001 2.94374 Alpha virt. eigenvalues -- 2.99784 3.03101 3.03349 3.14978 3.19398 Alpha virt. eigenvalues -- 3.20192 3.21924 3.22332 3.23271 3.29883 Alpha virt. eigenvalues -- 3.31054 3.90484 3.97325 4.09736 4.30688 Alpha virt. eigenvalues -- 4.32285 4.33548 4.54460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953276 0.388589 0.389947 0.387883 -0.043493 -0.002932 2 H 0.388589 0.497760 -0.022770 -0.021646 -0.002725 0.003107 3 H 0.389947 -0.022770 0.490774 -0.020522 -0.002937 -0.000404 4 H 0.387883 -0.021646 -0.020522 0.469158 0.003514 0.000025 5 C -0.043493 -0.002725 -0.002937 0.003514 4.926341 0.389316 6 H -0.002932 0.003107 -0.000404 0.000025 0.389316 0.496023 7 H 0.003737 0.000011 0.000032 -0.000174 0.389316 -0.023082 8 H -0.003007 -0.000378 0.002965 -0.000007 0.391918 -0.022235 9 C -0.044228 0.003662 -0.003282 -0.002685 -0.043493 0.003737 10 H 0.003662 -0.000188 0.000030 0.000029 -0.002725 0.000011 11 H -0.002685 0.000029 -0.000363 0.002661 0.003514 -0.000174 12 H -0.003282 0.000030 0.003272 -0.000363 -0.002937 0.000032 13 C -0.042379 -0.001308 0.003879 -0.006133 -0.045902 -0.003101 14 H 0.003580 0.000016 -0.000145 0.000103 -0.002250 -0.000470 15 H -0.002919 0.003126 -0.000047 -0.000257 -0.002250 0.003459 16 C -0.005735 -0.001206 0.000177 0.009693 0.004184 0.000126 17 N 0.229803 -0.029745 -0.028151 -0.027981 0.234918 -0.028743 18 N -0.001587 -0.000019 0.000025 0.002230 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003737 -0.003007 -0.044228 0.003662 -0.002685 -0.003282 2 H 0.000011 -0.000378 0.003662 -0.000188 0.000029 0.000030 3 H 0.000032 0.002965 -0.003282 0.000030 -0.000363 0.003272 4 H -0.000174 -0.000007 -0.002685 0.000029 0.002661 -0.000363 5 C 0.389316 0.391918 -0.043493 -0.002725 0.003514 -0.002937 6 H -0.023082 -0.022235 0.003737 0.000011 -0.000174 0.000032 7 H 0.496023 -0.022235 -0.002932 0.003107 0.000025 -0.000404 8 H -0.022235 0.488227 -0.003007 -0.000378 -0.000007 0.002965 9 C -0.002932 -0.003007 4.953276 0.388589 0.387883 0.389947 10 H 0.003107 -0.000378 0.388589 0.497760 -0.021646 -0.022770 11 H 0.000025 -0.000007 0.387883 -0.021646 0.469158 -0.020522 12 H -0.000404 0.002965 0.389947 -0.022770 -0.020522 0.490774 13 C -0.003101 0.003616 -0.042379 -0.001308 -0.006133 0.003879 14 H 0.003459 -0.000018 -0.002919 0.003126 -0.000257 -0.000047 15 H -0.000470 -0.000018 0.003580 0.000016 0.000103 -0.000145 16 C 0.000126 -0.000216 -0.005735 -0.001206 0.009693 0.000177 17 N -0.028743 -0.028040 0.229803 -0.029745 -0.027981 -0.028151 18 N 0.000001 0.000000 -0.001587 -0.000019 0.002230 0.000025 13 14 15 16 17 18 1 C -0.042379 0.003580 -0.002919 -0.005735 0.229803 -0.001587 2 H -0.001308 0.000016 0.003126 -0.001206 -0.029745 -0.000019 3 H 0.003879 -0.000145 -0.000047 0.000177 -0.028151 0.000025 4 H -0.006133 0.000103 -0.000257 0.009693 -0.027981 0.002230 5 C -0.045902 -0.002250 -0.002250 0.004184 0.234918 -0.000043 6 H -0.003101 -0.000470 0.003459 0.000126 -0.028743 0.000001 7 H -0.003101 0.003459 -0.000470 0.000126 -0.028743 0.000001 8 H 0.003616 -0.000018 -0.000018 -0.000216 -0.028040 0.000000 9 C -0.042379 -0.002919 0.003580 -0.005735 0.229803 -0.001587 10 H -0.001308 0.003126 0.000016 -0.001206 -0.029745 -0.000019 11 H -0.006133 -0.000257 0.000103 0.009693 -0.027981 0.002230 12 H 0.003879 -0.000047 -0.000145 0.000177 -0.028151 0.000025 13 C 5.056801 0.386231 0.386231 0.258711 0.221136 -0.080157 14 H 0.386231 0.471672 -0.020844 -0.029296 -0.031060 -0.000375 15 H 0.386231 -0.020844 0.471672 -0.029296 -0.031060 -0.000375 16 C 0.258711 -0.029296 -0.029296 4.680844 -0.037522 0.792303 17 N 0.221136 -0.031060 -0.031060 -0.037522 6.853487 -0.001097 18 N -0.080157 -0.000375 -0.000375 0.792303 -0.001097 6.682933 Mulliken charges: 1 1 C -0.208229 2 H 0.183656 3 H 0.187519 4 H 0.204472 5 C -0.194264 6 H 0.185304 7 H 0.185304 8 H 0.189857 9 C -0.208229 10 H 0.183656 11 H 0.204472 12 H 0.187519 13 C -0.088585 14 H 0.219492 15 H 0.219492 16 C 0.354179 17 N -0.411126 18 N -0.394488 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367417 5 C 0.366201 9 C 0.367417 13 C 0.350400 16 C 0.354179 17 N -0.411126 18 N -0.394488 Electronic spatial extent (au): = 802.1521 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6578 Y= 4.4541 Z= 0.0000 Tot= 5.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0238 YY= -38.5558 ZZ= -34.6138 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3740 YY= -2.1580 ZZ= 1.7840 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8583 YYY= 24.6270 ZZZ= 0.0000 XYY= -15.9712 XXY= 14.3750 XXZ= 0.0000 XZZ= -5.0118 YZZ= 2.9754 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.8522 YYYY= -380.3128 ZZZZ= -178.0902 XXXY= 120.5541 XXXZ= 0.0000 YYYX= 119.2827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1759 XXZZ= -101.4142 YYZZ= -89.2522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9219 N-N= 3.159076362603D+02 E-N=-1.330073354597D+03 KE= 3.033928030320D+02 Symmetry A' KE= 2.542683492188D+02 Symmetry A" KE= 4.912445381328D+01 ******************************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: Title Card Required Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30174 2 C 1 S Val( 2S) 1.11894 -0.48844 3 C 1 S Ryd( 3S) 0.00135 1.10038 4 C 1 S Ryd( 4S) 0.00001 4.12383 5 C 1 px Val( 2p) 1.23356 -0.30879 6 C 1 px Ryd( 3p) 0.00307 0.51030 7 C 1 py Val( 2p) 1.18344 -0.30328 8 C 1 py Ryd( 3p) 0.00319 0.49061 9 C 1 pz Val( 2p) 0.93850 -0.28516 10 C 1 pz Ryd( 3p) 0.00334 0.43145 11 C 1 dxy Ryd( 3d) 0.00050 2.00135 12 C 1 dxz Ryd( 3d) 0.00055 1.95013 13 C 1 dyz Ryd( 3d) 0.00097 2.07916 14 C 1 dx2y2 Ryd( 3d) 0.00084 2.29389 15 C 1 dz2 Ryd( 3d) 0.00085 2.14300 16 H 2 S Val( 1S) 0.72952 -0.10257 17 H 2 S Ryd( 2S) 0.00050 0.46723 18 H 2 px Ryd( 2p) 0.00008 2.21985 19 H 2 py Ryd( 2p) 0.00010 2.28889 20 H 2 pz Ryd( 2p) 0.00033 2.56873 21 H 3 S Val( 1S) 0.72526 -0.09949 22 H 3 S Ryd( 2S) 0.00048 0.46681 23 H 3 px Ryd( 2p) 0.00039 2.82474 24 H 3 py Ryd( 2p) 0.00005 2.14866 25 H 3 pz Ryd( 2p) 0.00005 2.10641 26 H 4 S Val( 1S) 0.71680 -0.09016 27 H 4 S Ryd( 2S) 0.00062 0.50408 28 H 4 px Ryd( 2p) 0.00009 2.23707 29 H 4 py Ryd( 2p) 0.00037 2.75891 30 H 4 pz Ryd( 2p) 0.00005 2.11670 31 C 5 S Cor( 1S) 1.99946 -10.30730 32 C 5 S Val( 2S) 1.11699 -0.49299 33 C 5 S Ryd( 3S) 0.00127 1.11968 34 C 5 S Ryd( 4S) 0.00001 4.12119 35 C 5 px Val( 2p) 1.23616 -0.31422 36 C 5 px Ryd( 3p) 0.00328 0.51239 37 C 5 py Val( 2p) 0.82944 -0.28133 38 C 5 py Ryd( 3p) 0.00337 0.39996 39 C 5 pz Val( 2p) 1.28862 -0.31686 40 C 5 pz Ryd( 3p) 0.00302 0.51313 41 C 5 dxy Ryd( 3d) 0.00059 1.94967 42 C 5 dxz Ryd( 3d) 0.00045 2.00782 43 C 5 dyz Ryd( 3d) 0.00065 2.16192 44 C 5 dx2y2 Ryd( 3d) 0.00111 2.17975 45 C 5 dz2 Ryd( 3d) 0.00092 2.16056 46 H 6 S Val( 1S) 0.72820 -0.10627 47 H 6 S Ryd( 2S) 0.00051 0.46571 48 H 6 px Ryd( 2p) 0.00008 2.21896 49 H 6 py Ryd( 2p) 0.00017 2.24696 50 H 6 pz Ryd( 2p) 0.00026 2.59715 51 H 7 S Val( 1S) 0.72820 -0.10627 52 H 7 S Ryd( 2S) 0.00051 0.46571 53 H 7 px Ryd( 2p) 0.00008 2.21896 54 H 7 py Ryd( 2p) 0.00017 2.24696 55 H 7 pz Ryd( 2p) 0.00026 2.59715 56 H 8 S Val( 1S) 0.72216 -0.10111 57 H 8 S Ryd( 2S) 0.00046 0.46213 58 H 8 px Ryd( 2p) 0.00039 2.82325 59 H 8 py Ryd( 2p) 0.00005 2.09591 60 H 8 pz Ryd( 2p) 0.00006 2.15930 61 C 9 S Cor( 1S) 1.99946 -10.30174 62 C 9 S Val( 2S) 1.11894 -0.48844 63 C 9 S Ryd( 3S) 0.00135 1.10038 64 C 9 S Ryd( 4S) 0.00001 4.12383 65 C 9 px Val( 2p) 1.23356 -0.30879 66 C 9 px Ryd( 3p) 0.00307 0.51030 67 C 9 py Val( 2p) 1.18344 -0.30328 68 C 9 py Ryd( 3p) 0.00319 0.49061 69 C 9 pz Val( 2p) 0.93850 -0.28516 70 C 9 pz Ryd( 3p) 0.00334 0.43145 71 C 9 dxy Ryd( 3d) 0.00050 2.00135 72 C 9 dxz Ryd( 3d) 0.00055 1.95013 73 C 9 dyz Ryd( 3d) 0.00097 2.07916 74 C 9 dx2y2 Ryd( 3d) 0.00084 2.29389 75 C 9 dz2 Ryd( 3d) 0.00085 2.14300 76 H 10 S Val( 1S) 0.72952 -0.10257 77 H 10 S Ryd( 2S) 0.00050 0.46723 78 H 10 px Ryd( 2p) 0.00008 2.21985 79 H 10 py Ryd( 2p) 0.00010 2.28889 80 H 10 pz Ryd( 2p) 0.00033 2.56873 81 H 11 S Val( 1S) 0.71680 -0.09016 82 H 11 S Ryd( 2S) 0.00062 0.50408 83 H 11 px Ryd( 2p) 0.00009 2.23707 84 H 11 py Ryd( 2p) 0.00037 2.75891 85 H 11 pz Ryd( 2p) 0.00005 2.11670 86 H 12 S Val( 1S) 0.72526 -0.09949 87 H 12 S Ryd( 2S) 0.00048 0.46681 88 H 12 px Ryd( 2p) 0.00039 2.82474 89 H 12 py Ryd( 2p) 0.00005 2.14866 90 H 12 pz Ryd( 2p) 0.00005 2.10641 91 C 13 S Cor( 1S) 1.99915 -10.34214 92 C 13 S Val( 2S) 1.05544 -0.47740 93 C 13 S Ryd( 3S) 0.00201 1.23141 94 C 13 S Ryd( 4S) 0.00004 4.18096 95 C 13 px Val( 2p) 0.81118 -0.30266 96 C 13 px Ryd( 3p) 0.00260 0.45068 97 C 13 py Val( 2p) 1.15678 -0.33128 98 C 13 py Ryd( 3p) 0.00257 0.47409 99 C 13 pz Val( 2p) 1.31922 -0.34828 100 C 13 pz Ryd( 3p) 0.00431 0.69668 101 C 13 dxy Ryd( 3d) 0.00070 1.98601 102 C 13 dxz Ryd( 3d) 0.00054 1.92591 103 C 13 dyz Ryd( 3d) 0.00083 2.18806 104 C 13 dx2y2 Ryd( 3d) 0.00135 2.04535 105 C 13 dz2 Ryd( 3d) 0.00095 2.10131 106 H 14 S Val( 1S) 0.68969 -0.10814 107 H 14 S Ryd( 2S) 0.00091 0.44805 108 H 14 px Ryd( 2p) 0.00010 2.18726 109 H 14 py Ryd( 2p) 0.00015 2.35118 110 H 14 pz Ryd( 2p) 0.00027 2.59068 111 H 15 S Val( 1S) 0.68969 -0.10814 112 H 15 S Ryd( 2S) 0.00091 0.44805 113 H 15 px Ryd( 2p) 0.00010 2.18726 114 H 15 py Ryd( 2p) 0.00015 2.35118 115 H 15 pz Ryd( 2p) 0.00027 2.59068 116 C 16 S Cor( 1S) 1.99940 -10.27351 117 C 16 S Val( 2S) 0.83804 -0.32312 118 C 16 S Ryd( 3S) 0.00738 0.93415 119 C 16 S Ryd( 4S) 0.00029 3.48983 120 C 16 px Val( 2p) 0.98351 -0.25600 121 C 16 px Ryd( 3p) 0.00506 0.51902 122 C 16 py Val( 2p) 0.98631 -0.14341 123 C 16 py Ryd( 3p) 0.01606 0.58142 124 C 16 pz Val( 2p) 0.95090 -0.27665 125 C 16 pz Ryd( 3p) 0.00233 0.46881 126 C 16 dxy Ryd( 3d) 0.00057 2.44302 127 C 16 dxz Ryd( 3d) 0.00007 1.67561 128 C 16 dyz Ryd( 3d) 0.00076 2.15160 129 C 16 dx2y2 Ryd( 3d) 0.00048 2.44487 130 C 16 dz2 Ryd( 3d) 0.00019 1.95617 131 N 17 S Cor( 1S) 1.99949 -14.50009 132 N 17 S Val( 2S) 1.25952 -0.83729 133 N 17 S Ryd( 3S) 0.00071 1.53831 134 N 17 S Ryd( 4S) 0.00001 3.83139 135 N 17 px Val( 2p) 1.31531 -0.51268 136 N 17 px Ryd( 3p) 0.00024 0.74742 137 N 17 py Val( 2p) 1.35286 -0.51643 138 N 17 py Ryd( 3p) 0.00053 0.81829 139 N 17 pz Val( 2p) 1.35547 -0.51536 140 N 17 pz Ryd( 3p) 0.00039 0.82626 141 N 17 dxy Ryd( 3d) 0.00071 1.83719 142 N 17 dxz Ryd( 3d) 0.00075 1.83541 143 N 17 dyz Ryd( 3d) 0.00095 1.98451 144 N 17 dx2y2 Ryd( 3d) 0.00109 2.07265 145 N 17 dz2 Ryd( 3d) 0.00103 2.01862 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59680 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73389 149 N 18 S Ryd( 4S) 0.00000 3.91908 150 N 18 px Val( 2p) 1.06952 -0.30747 151 N 18 px Ryd( 3p) 0.00038 0.64789 152 N 18 py Val( 2p) 1.44036 -0.33547 153 N 18 py Ryd( 3p) 0.00209 0.64452 154 N 18 pz Val( 2p) 1.05916 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65136 156 N 18 dxy Ryd( 3d) 0.00408 1.94041 157 N 18 dxz Ryd( 3d) 0.00070 1.59867 158 N 18 dyz Ryd( 3d) 0.00363 1.70689 159 N 18 dx2y2 Ryd( 3d) 0.00411 1.96183 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48856 1.99946 4.47443 0.01468 6.48856 H 2 0.26947 0.00000 0.72952 0.00101 0.73053 H 3 0.27376 0.00000 0.72526 0.00098 0.72624 H 4 0.28207 0.00000 0.71680 0.00113 0.71793 C 5 -0.48536 1.99946 4.47121 0.01469 6.48536 H 6 0.27078 0.00000 0.72820 0.00101 0.72922 H 7 0.27078 0.00000 0.72820 0.00101 0.72922 H 8 0.27688 0.00000 0.72216 0.00096 0.72312 C 9 -0.48856 1.99946 4.47443 0.01468 6.48856 H 10 0.26947 0.00000 0.72952 0.00101 0.73053 H 11 0.28207 0.00000 0.71680 0.00113 0.71793 H 12 0.27376 0.00000 0.72526 0.00098 0.72624 C 13 -0.35767 1.99915 4.34262 0.01590 6.35767 H 14 0.30888 0.00000 0.68969 0.00143 0.69112 H 15 0.30888 0.00000 0.68969 0.00143 0.69112 C 16 0.20866 1.99940 3.75875 0.03319 5.79134 N 17 -0.28906 1.99949 5.28316 0.00641 7.28906 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87157 0.13236 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87157 ( 99.6789% of 40) Natural Minimal Basis 53.86764 ( 99.7549% of 54) Natural Rydberg Basis 0.13236 ( 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( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.72) 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) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.26)2p( 4.02) 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 53.68729 0.31271 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69124 ( 99.228% of 40) ================== ============================ Total Lewis 53.68729 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23960 ( 0.444% of 54) Rydberg non-Lewis 0.07311 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31271 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99102) BD ( 1) C 1 - H 2 ( 63.48%) 0.7967* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2916 -0.0147 0.4284 -0.0203 0.6829 0.0117 0.0086 0.0112 0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 -0.0211 2. (1.98976) BD ( 1) C 1 - H 3 ( 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 0.8559 -0.0062 -0.0126 0.0134 0.0302 -0.0220 0.0029 -0.0052 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0021 0.0032 3. (1.98996) BD ( 1) C 1 - H 4 ( 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 -0.3012 0.0160 0.7991 -0.0021 0.0180 -0.0227 0.0142 0.0015 -0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 0.0033 4. (1.98447) BD ( 1) C 1 - N 17 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3004 0.0112 0.4193 0.0188 -0.7269 -0.0328 0.0113 -0.0196 -0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 17 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0001 0.7070 -0.0008 0.0043 -0.0077 -0.0118 -0.0018 0.0092 5. (1.99103) BD ( 1) C 5 - H 6 ( 63.56%) 0.7972* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2966 -0.0160 0.3827 0.0195 0.7068 -0.0117 0.0059 0.0131 0.0121 0.0009 0.0133 ( 36.44%) 0.6037* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 6. (1.99103) BD ( 1) C 5 - H 7 ( 63.56%) 0.7972* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.2966 -0.0160 0.3827 0.0195 -0.7068 0.0117 0.0059 -0.0131 -0.0121 0.0009 0.0133 ( 36.44%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 7. (1.98974) BD ( 1) C 5 - H 8 ( 63.82%) 0.7989* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0004 0.8560 -0.0071 0.0296 -0.0255 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0190 0.0110 ( 36.18%) 0.6015* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0229 0.0036 0.0000 8. (1.98350) BD ( 1) C 5 - N 17 ( 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 0.2998 0.0095 -0.8374 -0.0371 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 66.64%) 0.8163* N 17 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 -0.2859 -0.0037 0.8159 -0.0023 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0124 -0.0094 9. (1.99102) BD ( 1) C 9 - H 10 ( 63.48%) 0.7967* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.2916 -0.0147 0.4284 -0.0203 -0.6829 -0.0117 0.0086 -0.0112 -0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0054 -0.0081 0.0211 10. (1.98996) BD ( 1) C 9 - H 11 ( 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 -0.3012 0.0160 0.7991 -0.0021 -0.0180 0.0227 0.0142 -0.0015 0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0061 -0.0224 -0.0033 11. (1.98976) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.8559 -0.0062 -0.0126 0.0134 -0.0302 0.0220 0.0029 0.0052 0.0000 -0.0191 0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0228 -0.0021 -0.0032 12. (1.98447) BD ( 1) C 9 - N 17 ( 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 0.3004 0.0112 0.4193 0.0188 0.7269 0.0328 0.0113 0.0196 0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 17 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0001 -0.7070 0.0008 0.0043 0.0077 0.0118 -0.0018 0.0092 13. (1.97038) 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 0.2378 0.0188 0.4264 0.0007 -0.7067 0.0194 0.0032 -0.0090 -0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0093 -0.0121 0.0180 14. (1.97038) BD ( 1) C 13 - H 15 ( 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 0.2378 0.0188 0.4264 0.0007 0.7067 -0.0194 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 -0.0093 -0.0121 -0.0180 15. (1.98885) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 0.3099 0.0166 -0.7956 0.0026 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0186 -0.0126 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.2762 0.0158 0.6346 -0.0012 0.0000 0.0000 -0.0140 0.0000 0.0000 -0.0093 -0.0105 16. (1.97746) BD ( 1) C 13 - N 17 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.8872 -0.0303 -0.0489 0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 0.0315 -0.0197 ( 64.52%) 0.8033* N 17 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.8711 0.0008 0.0034 0.0043 0.0000 0.0000 0.0002 0.0000 0.0000 0.0168 -0.0097 17. (1.99594) BD ( 1) C 16 - N 18 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.2528 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 -0.2948 -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 16 - N 18 ( 47.13%) 0.6865* C 16 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 -0.0255 0.0584 0.0000 0.0000 19. (1.96826) BD ( 3) C 16 - N 18 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.9259 -0.0202 0.3754 -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%)d15.42( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9205 0.0137 0.3850 0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0460 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 -0.0001 0.0000 -0.0001 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 -0.0001 0.0000 0.0003 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 -0.0001 0.0000 -0.0001 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. (1.99940) CR ( 1) C 16 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 25. (1.99949) CR ( 1) N 17 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 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. (1.96783) 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 0.2477 -0.0082 -0.6230 0.0262 0.0000 0.0000 0.0160 0.0000 0.0000 0.0158 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0018 -0.0082 -0.4247 -0.0140 -0.6722 -0.0128 -0.5272 -0.0574 0.0624 0.1164 0.0373 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0035 -0.0193 -0.7972 0.0123 0.5229 0.0005 -0.0294 -0.0850 0.1512 -0.1035 -0.2206 0.0126 30. (0.00149) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0150 -0.1972 0.0225 -0.2661 -0.0378 0.5259 0.0369 -0.0770 -0.0838 0.0125 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0120 0.2545 -0.0161 0.3537 0.0291 -0.6290 0.0741 -0.0996 -0.1136 -0.0189 0.0900 32. (0.00001) RY*( 5) C 1 s( 1.39%)p 0.90( 1.25%)d69.96( 97.36%) 33. (0.00002) RY*( 6) C 1 s( 1.90%)p 1.55( 2.95%)d50.17( 95.16%) 34. (0.00002) RY*( 7) C 1 s( 1.70%)p 1.77( 3.01%)d55.97( 95.28%) 35. (0.00002) RY*( 8) C 1 s( 0.47%)p10.49( 4.90%)d99.99( 94.63%) 36. (0.00002) RY*( 9) C 1 s( 3.69%)p 1.70( 6.27%)d24.42( 90.05%) 37. (0.00000) RY*(10) C 1 s( 93.54%)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 0.0080 0.0073 0.0408 39. (0.00005) 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. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0069 0.0118 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0328 -0.0191 0.0169 47. (0.00006) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 48. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 49. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 50. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0007 0.0226 0.9019 0.0057 0.3115 0.0000 0.0000 -0.1926 0.0000 0.0000 0.2157 -0.0727 51. (0.00303) RY*( 2) C 5 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 0.0168 -0.3102 0.0000 0.0000 52. (0.00137) RY*( 3) C 5 s( 61.02%)p 0.61( 37.09%)d 0.03( 1.88%) 0.0000 -0.0070 0.7811 0.0068 0.0134 -0.2074 -0.0420 0.5709 0.0000 0.0000 -0.0821 0.0000 0.0000 -0.0775 -0.0780 53. (0.00027) RY*( 4) C 5 s( 36.55%)p 1.65( 60.46%)d 0.08( 2.99%) 0.0000 0.0170 0.5740 0.1891 -0.0112 0.2413 0.0333 -0.7383 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0918 -0.0881 54. (0.00002) RY*( 5) C 5 s( 2.04%)p 1.98( 4.04%)d46.08( 93.92%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 56. (0.00002) RY*( 7) C 5 s( 2.45%)p 1.91( 4.69%)d37.89( 92.86%) 57. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 9.65%)d 9.36( 90.35%) 58. (0.00001) RY*( 9) C 5 s( 2.10%)p 0.27( 0.57%)d46.38( 97.33%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00051) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0292 0.0341 61. (0.00006) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.24%)p99.99( 99.76%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0062 0.0292 -0.0341 65. (0.00006) RY*( 2) H 7 s( 0.02%)p99.99( 99.98%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00046) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0425 0.0058 0.0000 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0018 -0.0082 -0.4247 -0.0140 -0.6722 0.0128 0.5272 -0.0574 -0.0624 -0.1164 0.0373 0.2580 73. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0035 -0.0193 -0.7972 0.0123 0.5229 -0.0005 0.0294 -0.0850 -0.1512 0.1035 -0.2206 0.0126 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 0.0150 -0.1972 0.0225 -0.2661 0.0378 -0.5259 0.0369 0.0770 0.0838 0.0125 0.0390 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 -0.0120 0.2545 -0.0161 0.3537 -0.0291 0.6290 0.0741 0.0996 0.1136 -0.0189 0.0900 76. (0.00001) RY*( 5) C 9 s( 1.39%)p 0.90( 1.25%)d69.96( 97.36%) 77. (0.00002) RY*( 6) C 9 s( 1.90%)p 1.55( 2.95%)d50.17( 95.16%) 78. (0.00002) RY*( 7) C 9 s( 1.70%)p 1.77( 3.01%)d55.97( 95.28%) 79. (0.00002) RY*( 8) C 9 s( 0.47%)p10.49( 4.90%)d99.99( 94.63%) 80. (0.00002) RY*( 9) C 9 s( 3.69%)p 1.70( 6.27%)d24.42( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 82. (0.00050) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0080 0.0073 -0.0408 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 86. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0328 -0.0191 -0.0169 87. (0.00006) RY*( 2) H 11 s( 0.13%)p99.99( 99.87%) 88. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0421 -0.0069 -0.0118 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( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.9535 0.0000 -0.2515 -0.1631 0.0000 0.0000 95. (0.00324) RY*( 2) C 13 s( 0.71%)p99.99( 88.46%)d15.17( 10.82%) 0.0000 -0.0011 0.0793 0.0291 -0.0178 0.3619 -0.0096 -0.8679 0.0000 0.0000 0.3175 0.0000 0.0000 -0.0328 0.0798 96. (0.00182) RY*( 3) C 13 s( 87.84%)p 0.12( 10.29%)d 0.02( 1.86%) 0.0000 0.0025 0.9372 0.0109 -0.0295 0.2387 -0.0130 0.2119 0.0000 0.0000 0.0695 0.0000 0.0000 -0.1096 -0.0425 97. (0.00064) RY*( 4) C 13 s( 1.68%)p30.90( 51.97%)d27.55( 46.35%) 0.0000 0.0129 0.1257 -0.0291 0.0068 -0.7116 -0.0021 -0.1152 0.0000 0.0000 0.3643 0.0000 0.0000 -0.5435 0.1881 98. (0.00038) RY*( 5) C 13 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 -0.4733 0.8804 0.0000 0.0000 99. (0.00037) RY*( 6) C 13 s( 8.25%)p 4.69( 38.65%)d 6.44( 53.11%) 0.0000 0.0090 0.2870 -0.0048 0.0440 -0.5457 -0.0032 -0.2944 0.0000 0.0000 -0.1277 0.0000 0.0000 0.6857 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.69%)p14.88( 10.30%)d99.99( 89.01%) 101. (0.00003) RY*( 8) C 13 s( 97.31%)p 0.00( 0.17%)d 0.03( 2.52%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.96%)d10.16( 91.04%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.64( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.96%)p 0.02( 2.04%) -0.0020 0.9898 0.0770 -0.0973 -0.0704 105. (0.00005) RY*( 2) H 14 s( 0.03%)p99.99( 99.97%) 106. (0.00005) RY*( 3) H 14 s( 1.77%)p55.58( 98.23%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.96%)p 0.02( 2.04%) -0.0020 0.9898 0.0770 -0.0973 0.0704 109. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 110. (0.00005) RY*( 3) H 15 s( 1.77%)p55.58( 98.23%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01851) RY*( 1) C 16 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 0.0298 -0.3384 -0.0558 0.8339 0.0000 0.0000 -0.0552 0.0000 0.0000 -0.0405 -0.0399 113. (0.00266) RY*( 2) C 16 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 -0.1029 0.3672 0.0000 0.0000 114. (0.00211) RY*( 3) C 16 s( 15.20%)p 5.22( 79.40%)d 0.36( 5.40%) 0.0000 -0.0184 0.3824 0.0737 0.0366 0.8740 -0.0090 0.1697 0.0000 0.0000 0.1321 0.0000 0.0000 -0.1907 0.0127 115. (0.00086) RY*( 4) C 16 s( 67.47%)p 0.32( 21.76%)d 0.16( 10.77%) 0.0000 -0.0086 0.7564 0.3202 0.0109 -0.1895 -0.0305 -0.4250 0.0000 0.0000 -0.1630 0.0000 0.0000 0.2848 -0.0028 116. (0.00009) RY*( 5) C 16 s( 66.85%)p 0.06( 4.05%)d 0.44( 29.10%) 117. (0.00002) RY*( 6) C 16 s( 27.51%)p 0.12( 3.29%)d 2.52( 69.20%) 118. (0.00003) RY*( 7) C 16 s( 0.00%)p 1.00( 7.00%)d13.29( 93.00%) 119. (0.00001) RY*( 8) C 16 s( 0.00%)p 1.00( 7.60%)d12.15( 92.40%) 120. (0.00001) RY*( 9) C 16 s( 4.44%)p 2.31( 10.24%)d19.23( 85.32%) 121. (0.00000) RY*(10) C 16 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 122. (0.00075) RY*( 1) N 17 s( 72.43%)p 0.09( 6.86%)d 0.29( 20.70%) 0.0000 0.0011 0.8511 -0.0028 0.0039 -0.0794 -0.0022 0.2496 0.0000 0.0000 0.2956 0.0000 0.0000 -0.3218 -0.1267 123. (0.00075) RY*( 2) N 17 s( 0.00%)p 1.00( 23.81%)d 3.20( 76.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.4879 0.0000 0.8562 -0.1698 0.0000 0.0000 124. (0.00068) RY*( 3) N 17 s( 14.22%)p 0.02( 0.22%)d 6.01( 85.55%) 0.0000 0.0008 0.3765 0.0226 0.0053 0.0056 0.0051 -0.0462 0.0000 0.0000 -0.5857 0.0000 0.0000 0.1442 0.7013 125. (0.00065) RY*( 4) N 17 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3168 0.0000 0.0075 0.9483 0.0000 0.0000 126. (0.00061) RY*( 5) N 17 s( 5.12%)p 7.60( 38.89%)d10.94( 56.00%) 0.0000 0.0008 0.2233 -0.0362 -0.0006 -0.0205 -0.0162 -0.6230 0.0000 0.0000 -0.4949 0.0000 0.0000 -0.1268 -0.5467 127. (0.00057) RY*( 6) N 17 s( 6.17%)p 0.44( 2.69%)d14.77( 91.14%) 0.0000 0.0000 0.2475 0.0209 -0.0214 0.0030 0.0033 0.1627 0.0000 0.0000 0.0074 0.0000 0.0000 0.9054 -0.3026 128. (0.00040) RY*( 7) N 17 s( 1.71%)p31.45( 53.73%)d26.09( 44.56%) 0.0000 0.0004 0.1176 -0.0570 0.0031 -0.1981 0.0106 -0.7057 0.0000 0.0000 0.5540 0.0000 0.0000 0.1976 0.3157 129. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 66.17%)d 0.51( 33.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8134 0.0000 -0.5165 -0.2675 0.0000 0.0000 130. (0.00020) RY*( 9) N 17 s( 0.91%)p99.99( 97.24%)d 2.03( 1.85%) 0.0000 0.0032 0.0949 0.0096 -0.0017 0.9765 0.0034 -0.1376 0.0000 0.0000 0.1300 0.0000 0.0000 0.0072 0.0389 131. (0.00001) RY*(10) N 17 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 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 0.0524 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( 21.22%)p 2.90( 61.57%)d 0.81( 17.21%) 0.0000 -0.0221 0.4448 -0.1178 -0.0020 -0.4879 0.0028 0.6145 0.0000 0.0000 -0.2010 0.0000 0.0000 -0.2955 -0.2106 134. (0.00002) RY*( 3) N 18 s( 6.63%)p12.54( 83.17%)d 1.54( 10.20%) 135. (0.00000) RY*( 4) N 18 s( 96.01%)p 0.04( 3.82%)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( 1.05%)p12.39( 12.99%)d81.99( 85.96%) 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( 2.15%)p 3.57( 7.67%)d41.96( 90.18%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.64( 4.61%)d99.99( 94.57%) 142. (0.00444) 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 -0.2916 0.0147 -0.4284 0.0203 -0.6829 -0.0117 -0.0086 -0.0112 -0.0167 0.0032 -0.0065 ( 63.48%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 0.0211 143. (0.00412) BD*( 1) C 1 - H 3 ( 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 -0.8559 0.0062 0.0126 -0.0134 -0.0302 0.0220 -0.0029 0.0052 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0021 -0.0032 144. (0.00556) BD*( 1) C 1 - H 4 ( 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 0.3012 -0.0160 -0.7991 0.0021 -0.0180 0.0227 -0.0142 -0.0015 0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 -0.0033 145. (0.01788) BD*( 1) C 1 - N 17 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.3004 0.0112 0.4193 0.0188 -0.7269 -0.0328 0.0113 -0.0196 -0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 17 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0001 0.7070 -0.0008 0.0043 -0.0077 -0.0118 -0.0018 0.0092 146. (0.00470) BD*( 1) C 5 - H 6 ( 36.44%) 0.6037* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2966 0.0160 -0.3827 -0.0195 -0.7068 0.0117 -0.0059 -0.0131 -0.0121 -0.0009 -0.0133 ( 63.56%) -0.7972* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 147. (0.00470) BD*( 1) C 5 - H 7 ( 36.44%) 0.6037* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.2966 0.0160 -0.3827 -0.0195 0.7068 -0.0117 -0.0059 0.0131 0.0121 -0.0009 -0.0133 ( 63.56%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 148. (0.00406) BD*( 1) C 5 - H 8 ( 36.18%) 0.6015* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0004 -0.8560 0.0071 -0.0296 0.0255 0.0000 0.0000 0.0054 0.0000 0.0000 0.0190 -0.0110 ( 63.82%) -0.7989* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0229 -0.0036 0.0000 149. (0.01630) BD*( 1) C 5 - N 17 ( 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 0.2998 0.0095 -0.8374 -0.0371 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 33.36%) -0.5776* N 17 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 -0.2859 -0.0037 0.8159 -0.0023 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0124 -0.0094 150. (0.00444) BD*( 1) C 9 - H 10 ( 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 -0.2916 0.0147 -0.4284 0.0203 0.6829 0.0117 -0.0086 0.0112 0.0167 0.0032 -0.0065 ( 63.48%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0054 0.0081 -0.0211 151. (0.00556) BD*( 1) C 9 - H 11 ( 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 0.3012 -0.0160 -0.7991 0.0021 0.0180 -0.0227 -0.0142 0.0015 -0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0061 0.0224 0.0033 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.8559 0.0062 0.0126 -0.0134 0.0302 -0.0220 -0.0029 -0.0052 0.0000 0.0191 -0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0228 0.0021 0.0032 153. (0.01788) BD*( 1) C 9 - N 17 ( 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 0.3004 0.0112 0.4193 0.0188 0.7269 0.0328 0.0113 0.0196 0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 17 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.2818 -0.0015 -0.4086 0.0001 -0.7070 0.0008 0.0043 0.0077 0.0118 -0.0018 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 -0.2378 -0.0188 -0.4264 -0.0007 0.7067 -0.0194 -0.0032 0.0090 0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0093 0.0121 -0.0180 155. (0.01270) BD*( 1) C 13 - H 15 ( 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 -0.2378 -0.0188 -0.4264 -0.0007 -0.7067 0.0194 -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 0.0093 0.0121 0.0180 156. (0.02336) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 -0.3099 -0.0166 0.7956 -0.0026 0.0000 0.0000 0.0135 0.0000 0.0000 0.0186 0.0126 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.2762 -0.0158 -0.6346 0.0012 0.0000 0.0000 0.0140 0.0000 0.0000 0.0093 0.0105 157. (0.04332) BD*( 1) C 13 - N 17 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.8872 -0.0303 -0.0489 0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 0.0315 -0.0197 ( 35.48%) -0.5956* N 17 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.8711 0.0008 0.0034 0.0043 0.0000 0.0000 0.0002 0.0000 0.0000 0.0168 -0.0097 158. (0.00990) BD*( 1) C 16 - N 18 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.2528 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 -0.2948 -0.0024 0.6767 0.0078 0.0000 0.0000 -0.0376 0.0000 0.0000 -0.0358 -0.0303 159. (0.02867) BD*( 2) C 16 - N 18 ( 52.87%) 0.7271* C 16 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 -0.0255 0.0584 0.0000 0.0000 160. (0.01522) BD*( 3) C 16 - N 18 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.9259 -0.0202 0.3754 -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%)d15.42( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.9205 0.0137 0.3850 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 ======================================================================================== 16. BD ( 1) C 13 - N 17 90.0 181.4 90.0 182.9 1.4 -- -- -- 17. BD ( 1) C 16 - N 18 90.0 292.0 90.0 291.0 1.0 90.0 113.5 1.5 18. BD ( 2) C 16 - N 18 90.0 292.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 16 - 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) C 1 - H 2 /153. BD*( 1) C 9 - N 17 2.59 0.77 0.040 2. BD ( 1) C 1 - H 3 /157. BD*( 1) C 13 - N 17 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 17 2.58 0.76 0.040 4. BD ( 1) C 1 - N 17 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 17 / 72. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) C 1 - N 17 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 17 /147. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 17 /149. BD*( 1) C 5 - N 17 0.71 0.96 0.023 4. BD ( 1) C 1 - N 17 /150. BD*( 1) C 9 - H 10 1.01 1.19 0.031 4. BD ( 1) C 1 - N 17 /153. BD*( 1) C 9 - N 17 0.64 0.96 0.022 4. BD ( 1) C 1 - N 17 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 4. BD ( 1) C 1 - N 17 /157. BD*( 1) C 13 - N 17 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 17 2.55 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 17 2.55 0.77 0.040 7. BD ( 1) C 5 - H 8 /157. BD*( 1) C 13 - N 17 2.64 0.74 0.040 8. BD ( 1) C 5 - N 17 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 73. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 95. RY*( 2) C 13 1.13 1.57 0.038 8. BD ( 1) C 5 - N 17 /144. BD*( 1) C 1 - H 4 1.05 1.20 0.032 8. BD ( 1) C 5 - N 17 /145. BD*( 1) C 1 - N 17 0.68 0.97 0.023 8. BD ( 1) C 5 - N 17 /151. BD*( 1) C 9 - H 11 1.05 1.20 0.032 8. BD ( 1) C 5 - N 17 /153. BD*( 1) C 9 - N 17 0.68 0.97 0.023 8. BD ( 1) C 5 - N 17 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 8. BD ( 1) C 5 - N 17 /157. BD*( 1) C 13 - N 17 0.71 0.94 0.023 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 17 2.59 0.77 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 17 2.58 0.76 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 17 3.00 0.74 0.042 12. BD ( 1) C 9 - N 17 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 9 - N 17 / 51. RY*( 2) C 5 0.95 1.60 0.035 12. BD ( 1) C 9 - N 17 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 17 /142. BD*( 1) C 1 - H 2 1.01 1.19 0.031 12. BD ( 1) C 9 - N 17 /145. BD*( 1) C 1 - N 17 0.64 0.96 0.022 12. BD ( 1) C 9 - N 17 /146. BD*( 1) C 5 - H 6 1.06 1.18 0.032 12. BD ( 1) C 9 - N 17 /149. BD*( 1) C 5 - N 17 0.71 0.96 0.023 12. BD ( 1) C 9 - N 17 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 12. BD ( 1) C 9 - N 17 /157. BD*( 1) C 13 - N 17 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 1 - N 17 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /153. BD*( 1) C 9 - N 17 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /132. RY*( 1) N 18 2.54 2.46 0.071 15. BD ( 1) C 13 - C 16 /149. BD*( 1) C 5 - N 17 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 18 5.11 1.63 0.082 16. BD ( 1) C 13 - N 17 / 29. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 17 / 50. RY*( 1) C 5 1.30 1.60 0.041 16. BD ( 1) C 13 - N 17 / 73. RY*( 2) C 9 0.86 1.60 0.033 16. BD ( 1) C 13 - N 17 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 17 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 16. BD ( 1) C 13 - N 17 /145. BD*( 1) C 1 - N 17 0.53 0.97 0.020 16. BD ( 1) C 13 - N 17 /148. BD*( 1) C 5 - H 8 0.97 1.19 0.031 16. BD ( 1) C 13 - N 17 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 16. BD ( 1) C 13 - N 17 /153. BD*( 1) C 9 - N 17 0.53 0.97 0.020 16. BD ( 1) C 13 - N 17 /158. BD*( 1) C 16 - N 18 2.06 1.64 0.052 16. BD ( 1) C 13 - N 17 /160. BD*( 3) C 16 - N 18 2.08 0.85 0.038 17. BD ( 1) C 16 - N 18 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 18 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 18 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 16 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 18 /157. BD*( 1) C 13 - N 17 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 0.54 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.77 0.068 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 0.55 10.76 0.069 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.53 10.76 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.62 10.81 0.073 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 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /130. RY*( 9) N 17 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 18 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.11 10.92 0.098 24. CR ( 1) C 16 /132. RY*( 1) N 18 0.91 11.82 0.093 24. CR ( 1) C 16 /133. RY*( 2) N 18 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 18 0.74 10.99 0.081 25. CR ( 1) N 17 / 30. RY*( 3) C 1 0.78 15.39 0.098 25. CR ( 1) N 17 / 52. RY*( 3) C 5 0.76 15.43 0.097 25. CR ( 1) N 17 / 74. RY*( 3) C 9 0.78 15.39 0.098 26. CR ( 1) N 18 /112. RY*( 1) C 16 6.68 14.77 0.282 26. CR ( 1) N 18 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 27. LP ( 1) N 18 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 18 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 18 /156. BD*( 1) C 13 - C 16 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 -0.72199 153(v) 2. BD ( 1) C 1 - H 3 1.98976 -0.72134 157(v) 3. BD ( 1) C 1 - H 4 1.98996 -0.72016 149(v) 4. BD ( 1) C 1 - N 17 1.98447 -0.92015 72(v),94(v),147(v),150(v) 154(v),51(v),149(g),153(g) 157(g) 5. BD ( 1) C 5 - H 6 1.99103 -0.72668 153(v) 6. BD ( 1) C 5 - H 7 1.99103 -0.72668 145(v) 7. BD ( 1) C 5 - H 8 1.98974 -0.72529 157(v) 8. BD ( 1) C 5 - N 17 1.98350 -0.92285 156(v),95(v),144(v),151(v) 29(v),73(v),157(g),145(g) 153(g) 9. BD ( 1) C 9 - H 10 1.99102 -0.72199 145(v) 10. BD ( 1) C 9 - H 11 1.98996 -0.72016 149(v) 11. BD ( 1) C 9 - H 12 1.98976 -0.72134 157(v) 12. BD ( 1) C 9 - N 17 1.98447 -0.92015 28(v),94(v),146(v),142(v) 155(v),51(v),149(g),145(g) 157(g) 13. BD ( 1) C 13 - H 14 1.97038 -0.73992 159(v),158(v),145(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97038 -0.73992 159(v),158(v),153(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98885 -0.91562 158(g),132(v),149(v),154(g) 155(g) 16. BD ( 1) C 13 - N 17 1.97746 -0.92411 160(v),158(v),50(v),148(v) 143(v),152(v),29(v),73(v) 114(v),145(g),153(g) 17. BD ( 1) C 16 - N 18 1.99594 -1.21722 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 18 1.98640 -0.50923 154(v),155(v) 19. BD ( 3) C 16 - N 18 1.96826 -0.50996 157(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30162 46(v),42(v),38(v) 21. CR ( 1) C 5 1.99946 -10.30716 68(v),60(v),64(v) 22. CR ( 1) C 9 1.99945 -10.30162 86(v),90(v),82(v) 23. CR ( 1) C 13 1.99915 -10.34258 158(v),112(v),130(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27371 95(v),132(v),133(v),158(g) 25. CR ( 1) N 17 1.99949 -14.50018 30(v),74(v),52(v) 26. CR ( 1) N 18 1.99965 -14.25137 112(v),156(v) 27. LP ( 1) N 18 1.96783 -0.68178 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66724 29. RY*( 2) C 1 0.00283 0.67228 30. RY*( 3) C 1 0.00149 0.89007 31. RY*( 4) C 1 0.00029 0.83124 32. RY*( 5) C 1 0.00001 1.99742 33. RY*( 6) C 1 0.00002 1.92660 34. RY*( 7) C 1 0.00002 2.01099 35. RY*( 8) C 1 0.00002 2.18635 36. RY*( 9) C 1 0.00002 2.07556 37. RY*( 10) C 1 0.00000 3.83405 38. RY*( 1) H 2 0.00050 0.46297 39. RY*( 2) H 2 0.00005 2.15411 40. RY*( 3) H 2 0.00005 2.15666 41. RY*( 4) H 2 0.00000 2.76598 42. RY*( 1) H 3 0.00048 0.46244 43. RY*( 2) H 3 0.00005 2.16544 44. RY*( 3) H 3 0.00005 2.14720 45. RY*( 4) H 3 0.00000 2.76651 46. RY*( 1) H 4 0.00062 0.50566 47. RY*( 2) H 4 0.00006 2.18110 48. RY*( 3) H 4 0.00005 2.16958 49. RY*( 4) H 4 0.00001 2.75519 50. RY*( 1) C 5 0.00310 0.67164 51. RY*( 2) C 5 0.00303 0.67743 52. RY*( 3) C 5 0.00137 0.93098 53. RY*( 4) C 5 0.00027 0.82966 54. RY*( 5) C 5 0.00002 1.88619 55. RY*( 6) C 5 0.00001 2.00951 56. RY*( 7) C 5 0.00002 2.09788 57. RY*( 8) C 5 0.00001 1.99111 58. RY*( 9) C 5 0.00001 2.13655 59. RY*( 10) C 5 0.00000 3.86306 60. RY*( 1) H 6 0.00051 0.46177 61. RY*( 2) H 6 0.00006 2.15769 62. RY*( 3) H 6 0.00005 2.14749 63. RY*( 4) H 6 0.00000 2.75682 64. RY*( 1) H 7 0.00051 0.46177 65. RY*( 2) H 7 0.00006 2.15769 66. RY*( 3) H 7 0.00005 2.14749 67. RY*( 4) H 7 0.00000 2.75682 68. RY*( 1) H 8 0.00046 0.45746 69. RY*( 2) H 8 0.00005 2.15423 70. RY*( 3) H 8 0.00006 2.15930 71. RY*( 4) H 8 0.00000 2.76455 72. RY*( 1) C 9 0.00309 0.66724 73. RY*( 2) C 9 0.00283 0.67228 74. RY*( 3) C 9 0.00149 0.89007 75. RY*( 4) C 9 0.00029 0.83124 76. RY*( 5) C 9 0.00001 1.99742 77. RY*( 6) C 9 0.00002 1.92660 78. RY*( 7) C 9 0.00002 2.01099 79. RY*( 8) C 9 0.00002 2.18635 80. RY*( 9) C 9 0.00002 2.07556 81. RY*( 10) C 9 0.00000 3.83405 82. RY*( 1) H 10 0.00050 0.46297 83. RY*( 2) H 10 0.00005 2.15411 84. RY*( 3) H 10 0.00005 2.15666 85. RY*( 4) H 10 0.00000 2.76598 86. RY*( 1) H 11 0.00062 0.50566 87. RY*( 2) H 11 0.00006 2.18110 88. RY*( 3) H 11 0.00005 2.16958 89. RY*( 4) H 11 0.00001 2.75519 90. RY*( 1) H 12 0.00048 0.46244 91. RY*( 2) H 12 0.00005 2.16544 92. RY*( 3) H 12 0.00005 2.14720 93. RY*( 4) H 12 0.00000 2.76651 94. RY*( 1) C 13 0.00384 0.88601 95. RY*( 2) C 13 0.00324 0.64902 96. RY*( 3) C 13 0.00182 1.19225 97. RY*( 4) C 13 0.00064 1.18554 98. RY*( 5) C 13 0.00038 1.94390 99. RY*( 6) C 13 0.00037 1.33324 100. RY*( 7) C 13 0.00004 1.99986 101. RY*( 8) C 13 0.00003 4.09527 102. RY*( 9) C 13 0.00001 1.97591 103. RY*( 10) C 13 0.00001 1.99161 104. RY*( 1) H 14 0.00094 0.47870 105. RY*( 2) H 14 0.00005 2.18413 106. RY*( 3) H 14 0.00005 2.16514 107. RY*( 4) H 14 0.00001 2.74261 108. RY*( 1) H 15 0.00094 0.47870 109. RY*( 2) H 15 0.00005 2.18413 110. RY*( 3) H 15 0.00005 2.16514 111. RY*( 4) H 15 0.00001 2.74261 112. RY*( 1) C 16 0.01851 0.52124 113. RY*( 2) C 16 0.00266 0.70667 114. RY*( 3) C 16 0.00211 0.69761 115. RY*( 4) C 16 0.00086 0.93584 116. RY*( 5) C 16 0.00009 3.80497 117. RY*( 6) C 16 0.00002 2.61261 118. RY*( 7) C 16 0.00003 1.72135 119. RY*( 8) C 16 0.00001 1.86732 120. RY*( 9) C 16 0.00001 2.16903 121. RY*( 10) C 16 0.00000 1.61533 122. RY*( 1) N 17 0.00075 1.51270 123. RY*( 2) N 17 0.00075 1.57158 124. RY*( 3) N 17 0.00068 1.71972 125. RY*( 4) N 17 0.00065 1.94821 126. RY*( 5) N 17 0.00061 1.73213 127. RY*( 6) N 17 0.00057 2.03490 128. RY*( 7) N 17 0.00040 1.26331 129. RY*( 8) N 17 0.00022 1.12430 130. RY*( 9) N 17 0.00020 0.77696 131. RY*( 10) N 17 0.00001 3.81915 132. RY*( 1) N 18 0.00222 1.54139 133. RY*( 2) N 18 0.00016 1.12146 134. RY*( 3) N 18 0.00002 0.98308 135. RY*( 4) N 18 0.00000 3.81638 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00001 1.72221 138. RY*( 7) N 18 0.00000 1.59877 139. RY*( 8) N 18 0.00000 1.70786 140. RY*( 9) N 18 0.00000 1.77993 141. RY*( 10) N 18 0.00000 1.65237 142. BD*( 1) C 1 - H 2 0.00444 0.26685 143. BD*( 1) C 1 - H 3 0.00412 0.26948 144. BD*( 1) C 1 - H 4 0.00556 0.27685 145. BD*( 1) C 1 - N 17 0.01788 0.04443 146. BD*( 1) C 5 - H 6 0.00470 0.26242 147. BD*( 1) C 5 - H 7 0.00470 0.26242 148. BD*( 1) C 5 - H 8 0.00406 0.26678 149. BD*( 1) C 5 - N 17 0.01630 0.04342 150. BD*( 1) C 9 - H 10 0.00444 0.26685 151. BD*( 1) C 9 - H 11 0.00556 0.27685 152. BD*( 1) C 9 - H 12 0.00412 0.26948 153. BD*( 1) C 9 - N 17 0.01788 0.04443 154. BD*( 1) C 13 - H 14 0.01270 0.24855 155. BD*( 1) C 13 - H 15 0.01270 0.24855 156. BD*( 1) C 13 - C 16 0.02336 0.25341 157. BD*( 1) C 13 - N 17 0.04332 0.01928 158. BD*( 1) C 16 - N 18 0.00990 0.71766 159. BD*( 2) C 16 - N 18 0.02867 -0.07051 160. BD*( 3) C 16 - N 18 0.01522 -0.07047 ------------------------------- Total Lewis 53.68729 ( 99.4209%) Valence non-Lewis 0.23960 ( 0.4437%) Rydberg non-Lewis 0.07311 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-269|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YZ1371 2|11-Feb-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral =grid=ultrafine||Title Card Required||1,1|C,0,0.58558113,-0.88688149,- 1.2374836|H,0,0.65585432,-0.25016886,-2.11995281|H,0,1.41707823,-1.590 93322,-1.2165033|H,0,-0.36289089,-1.42330898,-1.2332755|C,0,1.97508776 ,0.73904301,0.|H,0,2.02687535,1.3599125,-0.89524523|H,0,2.02687535,1.3 599125,0.89524523|H,0,2.79175011,0.01757577,0.|C,0,0.58558113,-0.88688 149,1.2374836|H,0,0.65585432,-0.25016886,2.11995281|H,0,-0.36289089,-1 .42330898,1.2332755|H,0,1.41707823,-1.59093322,1.2165033|C,0,-0.468073 79,1.00183003,0.|H,0,-0.3535378,1.62817679,0.88948748|H,0,-0.3535378,1 .62817679,-0.88948748|C,0,-1.77656199,0.35443279,0.|N,0,0.66706146,-0. 01859728,0.|N,0,-2.80537487,-0.18057262,0.||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-306.3937616|RMSD=4.991e-009|Dipole=2.2324912,0.397226,0. |Quadrupole=-3.350343,2.0239991,1.3263439,-1.3768571,0.,0.|PG=CS [SG(C 3H1N2),X(C2H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 16:03:39 2015.