Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_M O.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; -------- NCH34 MO -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.91639 -0.02993 -1.1992 H 1.44376 -0.98392 -1.21658 H 0.31801 0.0829 -2.10348 H 1.63006 0.79024 -1.11848 C 0.81568 -0.15589 1.26059 H 1.53027 0.66513 1.32234 H 0.14512 -0.13316 2.11986 H 1.3437 -1.10896 1.22366 C -0.99494 -1.13099 -0.09864 H -1.65138 -1.10036 0.77123 H -1.57825 -1.00924 -1.01157 H -0.45294 -2.07655 -0.12476 C -0.73714 1.31682 0.03725 H -1.32287 1.41937 -0.87649 H -1.39525 1.32834 0.90631 H -0.01027 2.12623 0.10808 N 0. -0.00001 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916394 -0.029934 -1.199202 2 1 0 1.443757 -0.983922 -1.216575 3 1 0 0.318014 0.082896 -2.103479 4 1 0 1.630057 0.790235 -1.118479 5 6 0 0.815683 -0.155887 1.260589 6 1 0 1.530270 0.665130 1.322336 7 1 0 0.145123 -0.133164 2.119858 8 1 0 1.343702 -1.108961 1.223656 9 6 0 -0.994937 -1.130993 -0.098640 10 1 0 -1.651379 -1.100363 0.771225 11 1 0 -1.578248 -1.009235 -1.011569 12 1 0 -0.452940 -2.076547 -0.124755 13 6 0 -0.737139 1.316818 0.037251 14 1 0 -1.322868 1.419374 -0.876490 15 1 0 -1.395253 1.328341 0.906309 16 1 0 -0.010267 2.126234 0.108076 17 7 0 0.000003 -0.000005 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090186 1.786616 0.000000 4 H 1.090187 1.786607 1.786620 0.000000 5 C 2.465072 2.686347 3.409053 2.686692 0.000000 6 H 2.686654 3.028684 3.680322 2.446055 1.090191 7 H 3.409058 3.679949 4.232393 3.680288 1.090188 8 H 2.686472 2.445480 3.679998 3.028950 1.090192 9 C 2.465107 2.686752 2.686400 3.409073 2.465092 10 H 3.409085 3.680323 3.680018 4.232395 2.686616 11 H 2.686536 3.029056 2.445573 3.680047 3.409078 12 H 2.686659 2.446091 3.028682 3.680326 2.686544 13 C 2.465102 3.409075 2.686752 2.686376 2.465091 14 H 2.686807 3.680449 2.446256 3.028884 3.409099 15 H 3.409076 4.232396 3.680386 3.679922 2.686389 16 H 2.686398 3.679940 3.028857 2.445402 2.686737 17 N 1.509543 2.128976 2.128983 2.128971 1.509554 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786601 1.786603 0.000000 9 C 3.409091 2.686472 2.686668 0.000000 10 H 3.680160 2.445752 3.029072 1.090192 0.000000 11 H 4.232434 3.680128 3.680213 1.090191 1.786619 12 H 3.680216 3.028647 2.445886 1.090190 1.786609 13 C 2.686500 2.686650 3.409085 2.465097 2.686506 14 H 3.680233 3.680146 4.232456 2.686440 3.028524 15 H 3.028467 2.445702 3.680085 2.686726 2.445905 16 H 2.445916 3.029240 3.680250 3.409081 3.680210 17 N 2.129021 2.129002 2.129009 1.509558 2.129004 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 2.686635 3.409097 0.000000 14 H 2.445732 3.680128 1.090192 0.000000 15 H 3.029192 3.680259 1.090187 1.786589 0.000000 16 H 3.680127 4.232439 1.090190 1.786601 1.786616 17 N 2.129006 2.129024 1.509566 2.129045 2.129005 16 17 16 H 0.000000 17 N 2.129009 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920585 0.028764 -1.196016 2 1 0 -1.449337 0.982016 -1.211469 3 1 0 -0.325186 -0.083146 -2.102372 4 1 0 -1.632818 -0.792408 -1.112900 5 6 0 -0.811526 0.154632 1.263423 6 1 0 -1.524748 -0.667388 1.327567 7 1 0 -0.137962 0.132766 2.120361 8 1 0 -1.341001 1.106970 1.228413 9 6 0 0.993009 1.132391 -0.101978 10 1 0 1.652503 1.102598 0.765604 11 1 0 1.573322 1.011532 -1.016935 12 1 0 0.449604 2.077189 -0.126123 13 6 0 0.739102 -1.315790 0.034569 14 1 0 1.321803 -1.417444 -0.881207 15 1 0 1.400239 -1.326474 0.901340 16 1 0 0.013611 -2.126227 0.107834 17 7 0 -0.000003 0.000005 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168312 4.6168066 4.6167551 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769290382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273789 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92553 -0.92552 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69891 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29163 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29681 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73117 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27485 1.27489 1.27491 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63905 1.63905 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47833 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03757 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32438 3.32439 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33171 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.05143 0.02542 0.82055 0.55626 2 2S -0.00003 -0.00262 0.00129 0.04160 0.02737 3 2PX 0.00016 -0.00006 0.00013 0.00046 0.00026 4 2PY -0.00001 0.00015 0.00004 -0.00001 -0.00001 5 2PZ 0.00021 -0.00001 -0.00007 0.00061 0.00034 6 3S -0.00017 0.00095 -0.00047 -0.01453 -0.00657 7 3PX -0.00004 0.00041 -0.00123 -0.00094 0.00011 8 3PY 0.00000 -0.00151 -0.00046 -0.00006 0.00001 9 3PZ -0.00005 -0.00020 0.00087 -0.00136 0.00016 10 4XX 0.00011 0.00047 -0.00031 -0.00724 -0.00510 11 4YY 0.00001 0.00048 -0.00025 -0.00717 -0.00510 12 4ZZ 0.00017 0.00041 -0.00011 -0.00730 -0.00510 13 4XY 0.00000 -0.00010 -0.00004 0.00000 0.00000 14 4XZ 0.00014 0.00003 -0.00005 -0.00010 0.00000 15 4YZ 0.00000 -0.00007 -0.00001 0.00000 0.00000 16 2 H 1S -0.00002 0.00016 -0.00002 0.00004 -0.00015 17 2S -0.00004 0.00068 -0.00002 0.00221 0.00122 18 3PX -0.00004 0.00003 0.00007 -0.00003 -0.00004 19 3PY 0.00002 0.00000 0.00005 0.00015 0.00007 20 3PZ -0.00004 0.00001 -0.00006 0.00007 -0.00001 21 3 H 1S -0.00002 -0.00007 0.00015 0.00002 -0.00015 22 2S -0.00004 -0.00046 0.00082 0.00210 0.00124 23 3PX -0.00002 -0.00001 0.00003 0.00015 0.00004 24 3PY 0.00000 0.00010 0.00004 -0.00001 -0.00001 25 3PZ -0.00005 -0.00001 0.00001 -0.00008 -0.00007 26 4 H 1S -0.00002 -0.00010 -0.00013 0.00003 -0.00015 27 2S -0.00004 -0.00063 -0.00059 0.00214 0.00123 28 3PX -0.00004 -0.00006 0.00002 -0.00007 -0.00005 29 3PY -0.00001 0.00006 -0.00004 -0.00013 -0.00006 30 3PZ -0.00004 0.00002 -0.00005 0.00009 0.00000 31 5 C 1S 0.00000 -0.29263 0.72967 -0.36803 0.48221 32 2S -0.00003 -0.01483 0.03695 -0.01858 0.02362 33 2PX 0.00014 -0.00016 0.00041 -0.00006 0.00020 34 2PY -0.00003 0.00017 -0.00001 0.00003 -0.00004 35 2PZ -0.00023 0.00020 -0.00054 0.00035 -0.00029 36 3S -0.00017 0.00516 -0.01275 0.00620 -0.00528 37 3PX -0.00004 0.00042 -0.00126 -0.00089 0.00009 38 3PY 0.00001 -0.00151 -0.00045 -0.00006 -0.00001 39 3PZ 0.00006 -0.00023 0.00092 -0.00130 -0.00034 40 4XX 0.00009 0.00258 -0.00647 0.00320 -0.00445 41 4YY 0.00001 0.00259 -0.00640 0.00321 -0.00445 42 4ZZ 0.00019 0.00258 -0.00647 0.00340 -0.00443 43 4XY -0.00002 -0.00010 -0.00003 0.00000 0.00000 44 4XZ -0.00013 -0.00004 0.00012 0.00003 0.00000 45 4YZ 0.00003 0.00008 0.00002 0.00001 0.00000 46 6 H 1S -0.00002 -0.00012 -0.00007 -0.00008 -0.00016 47 2S -0.00004 -0.00134 0.00148 -0.00136 0.00102 48 3PX -0.00004 -0.00003 -0.00006 0.00008 -0.00004 49 3PY -0.00001 0.00009 -0.00013 0.00002 -0.00005 50 3PZ 0.00004 0.00001 -0.00004 0.00008 0.00002 51 7 H 1S -0.00002 -0.00004 0.00007 0.00015 -0.00014 52 2S -0.00004 -0.00093 0.00218 -0.00019 0.00110 53 3PX -0.00002 -0.00005 0.00015 -0.00005 0.00003 54 3PY 0.00000 0.00010 0.00003 0.00001 0.00000 55 3PZ 0.00005 -0.00002 0.00005 -0.00005 0.00006 56 8 H 1S -0.00002 0.00014 0.00005 -0.00006 -0.00016 57 2S -0.00004 -0.00003 0.00205 -0.00128 0.00100 58 3PX -0.00003 0.00005 0.00001 0.00008 -0.00003 59 3PY 0.00002 -0.00004 0.00015 -0.00002 0.00006 60 3PZ 0.00004 0.00002 -0.00005 0.00008 0.00001 61 9 C 1S 0.00000 -0.45375 -0.66498 -0.33167 0.47741 62 2S -0.00003 -0.02299 -0.03366 -0.01674 0.02338 63 2PX -0.00018 0.00018 0.00044 0.00025 -0.00023 64 2PY -0.00020 0.00040 0.00041 0.00019 -0.00027 65 2PZ 0.00002 0.00000 -0.00012 0.00011 0.00003 66 3S -0.00017 0.00797 0.01157 0.00556 -0.00520 67 3PX 0.00004 0.00038 -0.00126 -0.00089 -0.00028 68 3PY 0.00005 -0.00154 -0.00049 -0.00006 -0.00021 69 3PZ 0.00000 -0.00021 0.00087 -0.00129 -0.00006 70 4XX 0.00012 0.00395 0.00592 0.00299 -0.00440 71 4YY 0.00016 0.00414 0.00586 0.00291 -0.00440 72 4ZZ 0.00001 0.00394 0.00585 0.00293 -0.00441 73 4XY 0.00015 0.00003 0.00010 0.00006 0.00001 74 4XZ -0.00001 0.00002 -0.00007 0.00010 0.00001 75 4YZ -0.00002 0.00000 -0.00004 0.00005 0.00000 76 10 H 1S -0.00002 -0.00006 -0.00005 0.00016 -0.00014 77 2S -0.00004 -0.00140 -0.00192 -0.00008 0.00108 78 3PX 0.00004 -0.00007 0.00000 -0.00004 0.00004 79 3PY 0.00003 0.00009 0.00002 0.00001 0.00001 80 3PZ 0.00001 -0.00004 -0.00015 -0.00005 0.00004 81 11 H 1S -0.00002 -0.00010 0.00009 -0.00008 -0.00016 82 2S -0.00004 -0.00165 -0.00121 -0.00129 0.00101 83 3PX 0.00004 -0.00005 -0.00003 0.00005 0.00005 84 3PY 0.00003 0.00009 0.00005 0.00000 0.00000 85 3PZ -0.00002 0.00004 0.00012 0.00009 -0.00005 86 12 H 1S -0.00002 0.00012 -0.00008 -0.00006 -0.00016 87 2S -0.00004 -0.00051 -0.00206 -0.00118 0.00099 88 3PX 0.00002 0.00006 0.00012 0.00006 -0.00002 89 3PY 0.00005 -0.00006 -0.00006 -0.00002 0.00006 90 3PZ 0.00000 0.00002 -0.00005 0.00009 0.00000 91 13 C 1S 0.00000 0.83188 -0.10447 -0.25964 0.46441 92 2S -0.00003 0.04210 -0.00528 -0.01309 0.02272 93 2PX -0.00013 -0.00034 0.00016 0.00018 -0.00016 94 2PY 0.00023 0.00068 -0.00002 -0.00016 0.00030 95 2PZ -0.00001 0.00001 -0.00008 0.00013 0.00000 96 3S -0.00017 -0.01445 0.00180 0.00431 -0.00497 97 3PX 0.00003 0.00044 -0.00123 -0.00089 -0.00023 98 3PY -0.00006 -0.00155 -0.00045 -0.00007 0.00029 99 3PZ 0.00000 -0.00021 0.00087 -0.00129 -0.00009 100 4XX 0.00007 -0.00732 0.00097 0.00234 -0.00429 101 4YY 0.00021 -0.00746 0.00085 0.00227 -0.00428 102 4ZZ 0.00001 -0.00729 0.00095 0.00231 -0.00429 103 4XY -0.00013 0.00007 -0.00009 -0.00006 -0.00001 104 4XZ 0.00000 0.00002 -0.00005 0.00009 0.00001 105 4YZ -0.00001 -0.00001 0.00005 -0.00007 0.00000 106 14 H 1S -0.00002 0.00001 0.00014 -0.00008 -0.00016 107 2S -0.00004 0.00213 0.00044 -0.00107 0.00097 108 3PX 0.00003 0.00008 0.00002 0.00006 0.00004 109 3PY -0.00004 0.00007 0.00004 0.00001 -0.00002 110 3PZ -0.00001 -0.00014 0.00004 0.00008 -0.00004 111 15 H 1S -0.00002 0.00006 0.00000 0.00016 -0.00014 112 2S -0.00004 0.00238 -0.00027 0.00013 0.00104 113 3PX 0.00003 0.00007 0.00007 -0.00004 0.00004 114 3PY -0.00004 0.00008 0.00003 0.00000 -0.00001 115 3PZ 0.00001 0.00013 -0.00007 -0.00004 0.00004 116 16 H 1S -0.00002 -0.00002 -0.00014 -0.00007 -0.00016 117 2S -0.00004 0.00197 -0.00098 -0.00104 0.00096 118 3PX 0.00001 -0.00015 0.00003 0.00006 -0.00003 119 3PY -0.00005 -0.00006 -0.00002 0.00001 -0.00006 120 3PZ 0.00000 0.00003 -0.00005 0.00009 0.00001 121 17 N 1S 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0.53110 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18060 128 3PY 0.00000 0.00000 0.18060 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00119 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00007 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00007 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00152 132 4ZZ -0.00017 0.00151 133 4XY 0.00000 0.00000 0.00135 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.68894 4 2PY 0.76596 5 2PZ 0.63589 6 3S 0.60786 7 3PX 0.26083 8 3PY 0.35075 9 3PZ 0.19894 10 4XX -0.01162 11 4YY -0.00842 12 4ZZ -0.00585 13 4XY 0.00983 14 4XZ 0.01369 15 4YZ 0.00197 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00361 19 3PY 0.00653 20 3PZ 0.00172 21 3 H 1S 0.52576 22 2S 0.28074 23 3PX 0.00317 24 3PY 0.00235 25 3PZ 0.00634 26 4 H 1S 0.52576 27 2S 0.28074 28 3PX 0.00480 29 3PY 0.00541 30 3PZ 0.00166 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.70612 34 2PY 0.76386 35 2PZ 0.62080 36 3S 0.60782 37 3PX 0.28089 38 3PY 0.34827 39 3PZ 0.18132 40 4XX -0.01199 41 4YY -0.00841 42 4ZZ -0.00529 43 4XY 0.00971 44 4XZ 0.01336 45 4YZ 0.00221 46 6 H 1S 0.52576 47 2S 0.28076 48 3PX 0.00482 49 3PY 0.00532 50 3PZ 0.00171 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00371 54 3PY 0.00228 55 3PZ 0.00587 56 8 H 1S 0.52577 57 2S 0.28076 58 3PX 0.00365 59 3PY 0.00661 60 3PZ 0.00161 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.67632 64 2PY 0.64937 65 2PZ 0.76509 66 3S 0.60784 67 3PX 0.24612 68 3PY 0.21469 69 3PZ 0.34970 70 4XX -0.01131 71 4YY -0.00622 72 4ZZ -0.00851 73 4XY 0.01360 74 4XZ 0.01017 75 4YZ 0.00186 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00440 79 3PY 0.00174 80 3PZ 0.00572 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00389 84 3PY 0.00173 85 3PZ 0.00625 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00285 89 3PY 0.00672 90 3PZ 0.00229 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.71633 94 2PY 0.60851 95 2PZ 0.76593 96 3S 0.60782 97 3PX 0.29281 98 3PY 0.16700 99 3PZ 0.35067 100 4XX -0.01217 101 4YY -0.00469 102 4ZZ -0.00851 103 4XY 0.01299 104 4XZ 0.00974 105 4YZ 0.00224 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00397 109 3PY 0.00173 110 3PZ 0.00616 111 15 H 1S 0.52577 112 2S 0.28076 113 3PX 0.00447 114 3PY 0.00159 115 3PZ 0.00580 116 16 H 1S 0.52576 117 2S 0.28076 118 3PX 0.00411 119 3PY 0.00544 120 3PZ 0.00232 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88679 127 3PX 0.41431 128 3PY 0.41433 129 3PZ 0.41428 130 4XX -0.00497 131 4YY -0.00282 132 4ZZ -0.00286 133 4XY 0.01227 134 4XZ 0.01236 135 4YZ 0.00806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928755 0.390114 0.390121 0.390114 -0.045915 -0.002987 2 H 0.390114 0.499875 -0.023031 -0.023028 -0.002991 -0.000389 3 H 0.390121 -0.023031 0.499882 -0.023035 0.003861 0.000010 4 H 0.390114 -0.023028 -0.023035 0.499882 -0.002987 0.003154 5 C -0.045915 -0.002991 0.003861 -0.002987 4.928614 0.390116 6 H -0.002987 -0.000389 0.000010 0.003154 0.390116 0.499910 7 H 0.003861 0.000011 -0.000192 0.000010 0.390113 -0.023037 8 H -0.002991 0.003158 0.000010 -0.000389 0.390107 -0.023037 9 C -0.045934 -0.002988 -0.002988 0.003861 -0.045887 0.003860 10 H 0.003861 0.000010 0.000010 -0.000192 -0.002991 0.000010 11 H -0.002989 -0.000388 0.003158 0.000010 0.003860 -0.000192 12 H -0.002987 0.003155 -0.000389 0.000010 -0.002987 0.000011 13 C -0.045906 0.003861 -0.002985 -0.002990 -0.045902 -0.002986 14 H -0.002985 0.000010 0.003152 -0.000389 0.003860 0.000011 15 H 0.003861 -0.000192 0.000010 0.000011 -0.002989 -0.000389 16 H -0.002990 0.000011 -0.000389 0.003157 -0.002988 0.003154 17 N 0.240654 -0.028831 -0.028843 -0.028841 0.240669 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002991 -0.045934 0.003861 -0.002989 -0.002987 2 H 0.000011 0.003158 -0.002988 0.000010 -0.000388 0.003155 3 H -0.000192 0.000010 -0.002988 0.000010 0.003158 -0.000389 4 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 5 C 0.390113 0.390107 -0.045887 -0.002991 0.003860 -0.002987 6 H -0.023037 -0.023037 0.003860 0.000010 -0.000192 0.000011 7 H 0.499910 -0.023035 -0.002989 0.003155 0.000011 -0.000389 8 H -0.023035 0.499923 -0.002989 -0.000388 0.000010 0.003154 9 C -0.002989 -0.002989 4.928676 0.390110 0.390120 0.390115 10 H 0.003155 -0.000388 0.390110 0.499906 -0.023035 -0.023035 11 H 0.000011 0.000010 0.390120 -0.023035 0.499897 -0.023035 12 H -0.000389 0.003154 0.390115 -0.023035 -0.023035 0.499896 13 C -0.002991 0.003861 -0.045896 -0.002987 -0.002989 0.003860 14 H 0.000010 -0.000192 -0.002987 -0.000389 0.003155 0.000011 15 H 0.003156 0.000011 -0.002989 0.003154 -0.000388 0.000010 16 H -0.000388 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028840 -0.028833 0.240648 -0.028837 -0.028839 -0.028834 13 14 15 16 17 1 C -0.045906 -0.002985 0.003861 -0.002990 0.240654 2 H 0.003861 0.000010 -0.000192 0.000011 -0.028831 3 H -0.002985 0.003152 0.000010 -0.000389 -0.028843 4 H -0.002990 -0.000389 0.000011 0.003157 -0.028841 5 C -0.045902 0.003860 -0.002989 -0.002988 0.240669 6 H -0.002986 0.000011 -0.000389 0.003154 -0.028838 7 H -0.002991 0.000010 0.003156 -0.000388 -0.028840 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028833 9 C -0.045896 -0.002987 -0.002989 0.003860 0.240648 10 H -0.002987 -0.000389 0.003154 0.000010 -0.028837 11 H -0.002989 0.003155 -0.000388 0.000010 -0.028839 12 H 0.003860 0.000011 0.000010 -0.000192 -0.028834 13 C 4.928643 0.390123 0.390113 0.390116 0.240630 14 H 0.390123 0.499896 -0.023040 -0.023033 -0.028838 15 H 0.390113 -0.023040 0.499920 -0.023035 -0.028839 16 H 0.390116 -0.023033 -0.023035 0.499905 -0.028834 17 N 0.240630 -0.028838 -0.028839 -0.028834 6.780546 Mulliken charges: 1 1 C -0.195657 2 H 0.181634 3 H 0.181636 4 H 0.181641 5 C -0.195563 6 H 0.181619 7 H 0.181625 8 H 0.181610 9 C -0.195605 10 H 0.181628 11 H 0.181625 12 H 0.181625 13 C -0.195574 14 H 0.181626 15 H 0.181616 16 H 0.181617 17 N -0.397101 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349255 5 C 0.349290 9 C 0.349272 13 C 0.349284 17 N -0.397101 Electronic spatial extent (au): = 447.1676 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8373 YY= -25.8373 ZZ= -25.8375 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0002 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0251 YYY= -0.3069 ZZZ= 0.1138 XYY= 0.9421 XXY= 0.1956 XXZ= -0.0985 XZZ= -0.9673 YZZ= 0.1117 YYZ= -0.0159 XYZ= -0.1029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.6406 YYYY= -171.4309 ZZZZ= -171.6263 XXXY= 1.9563 XXXZ= 0.7117 YYYX= -1.0136 YYYZ= -0.9192 ZZZX= -0.2604 ZZZY= 1.0811 XXYY= -54.3257 XXZZ= -54.1279 YYZZ= -63.3354 XXYZ= -0.1620 YYXZ= -0.4525 ZZXY= -0.9428 N-N= 2.130769290382D+02 E-N=-9.116143325739D+02 KE= 2.120109195311D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648785 21.960539 2 O -10.414353 15.884882 3 O -10.414353 15.884883 4 O -10.414351 15.884864 5 O -10.414333 15.880973 6 O -1.196362 1.779361 7 O -0.925525 1.425033 8 O -0.925516 1.425028 9 O -0.925514 1.425039 10 O -0.807441 1.477568 11 O -0.698921 1.209696 12 O -0.698919 1.209711 13 O -0.698914 1.209731 14 O -0.622459 1.005175 15 O -0.622454 1.005187 16 O -0.580351 1.123463 17 O -0.580349 1.123463 18 O -0.580344 1.123459 19 O -0.579324 1.322456 20 O -0.579321 1.322467 21 O -0.579320 1.322483 22 V -0.133038 1.098030 23 V -0.068666 1.893973 24 V -0.066643 1.237591 25 V -0.066639 1.237506 26 V -0.066634 1.237592 27 V -0.026329 1.422805 28 V -0.026327 1.422787 29 V -0.026325 1.422817 30 V -0.011614 0.925548 31 V -0.011607 0.925580 32 V -0.004285 1.250492 33 V -0.004284 1.250545 34 V -0.004280 1.250517 35 V 0.038857 1.082404 36 V 0.038860 1.082414 37 V 0.038861 1.082413 38 V 0.291631 1.860487 39 V 0.291642 1.860506 40 V 0.291650 1.860509 41 V 0.296790 1.612254 42 V 0.296807 1.612212 43 V 0.371254 2.561431 44 V 0.448419 1.799538 45 V 0.448421 1.799521 46 V 0.448424 1.799511 47 V 0.548228 2.690056 48 V 0.548230 2.690057 49 V 0.548243 2.690012 50 V 0.624785 2.184318 51 V 0.624791 2.184395 52 V 0.624800 2.184477 53 V 0.678505 2.039231 54 V 0.678510 2.039180 55 V 0.678512 2.039207 56 V 0.679608 2.465056 57 V 0.730007 2.008403 58 V 0.731173 2.542660 59 V 0.731181 2.542686 60 V 0.731194 2.542651 61 V 0.738268 2.409725 62 V 0.738274 2.409722 63 V 0.779146 2.514951 64 V 0.779147 2.514954 65 V 0.779149 2.514949 66 V 1.035909 2.366734 67 V 1.035912 2.366740 68 V 1.274855 2.475814 69 V 1.274889 2.475801 70 V 1.274906 2.475810 71 V 1.302820 2.559894 72 V 1.302825 2.559891 73 V 1.302827 2.559888 74 V 1.588120 3.270687 75 V 1.618694 3.118757 76 V 1.618700 3.118698 77 V 1.618707 3.118618 78 V 1.639045 2.948459 79 V 1.639046 2.948456 80 V 1.692693 3.372022 81 V 1.692702 3.372136 82 V 1.692712 3.372160 83 V 1.822236 2.892488 84 V 1.822239 2.892480 85 V 1.822242 2.892481 86 V 1.836577 2.834225 87 V 1.868475 3.234576 88 V 1.868483 3.234593 89 V 1.868491 3.234608 90 V 1.905964 3.698364 91 V 1.913136 3.202399 92 V 1.913138 3.202419 93 V 1.913142 3.202404 94 V 1.923537 3.138710 95 V 1.923544 3.138709 96 V 2.104997 3.465414 97 V 2.105003 3.465430 98 V 2.105008 3.465432 99 V 2.218196 3.347302 100 V 2.218199 3.347301 101 V 2.218206 3.347312 102 V 2.407167 3.679577 103 V 2.407173 3.679581 104 V 2.441356 3.627466 105 V 2.441372 3.627558 106 V 2.441380 3.627507 107 V 2.472236 3.568484 108 V 2.478310 3.769458 109 V 2.478324 3.769368 110 V 2.478330 3.769411 111 V 2.664022 3.788371 112 V 2.664023 3.788374 113 V 2.664027 3.788379 114 V 2.712544 4.020370 115 V 2.712548 4.020379 116 V 2.752601 4.201455 117 V 2.752606 4.201467 118 V 2.752611 4.201471 119 V 2.959768 4.909460 120 V 3.037566 4.951211 121 V 3.037567 4.951214 122 V 3.037579 4.951238 123 V 3.205191 5.056499 124 V 3.205195 5.056496 125 V 3.205198 5.056497 126 V 3.233212 5.098888 127 V 3.233215 5.098888 128 V 3.233221 5.098876 129 V 3.324380 5.146969 130 V 3.324387 5.146961 131 V 3.963040 10.540508 132 V 4.311210 10.095497 133 V 4.331697 10.115328 134 V 4.331714 10.115325 135 V 4.331723 10.115304 Total kinetic energy from orbitals= 2.120109195311D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NCH34 MO Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10847 4 C 1 S Ryd( 4S) 0.00001 4.13150 5 C 1 px Val( 2p) 1.09843 -0.28683 6 C 1 px Ryd( 3p) 0.00314 0.47751 7 C 1 py Val( 2p) 1.28757 -0.30150 8 C 1 py Ryd( 3p) 0.00307 0.52470 9 C 1 pz Val( 2p) 0.96822 -0.27674 10 C 1 pz Ryd( 3p) 0.00319 0.44501 11 C 1 dxy Ryd( 3d) 0.00091 2.31543 12 C 1 dxz Ryd( 3d) 0.00136 2.18433 13 C 1 dyz Ryd( 3d) 0.00019 1.86630 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97772 15 C 1 dz2 Ryd( 3d) 0.00085 2.15967 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00016 2.30871 19 H 2 py Ryd( 2p) 0.00029 2.67243 20 H 2 pz Ryd( 2p) 0.00005 2.12129 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00011 2.32123 24 H 3 py Ryd( 2p) 0.00006 2.17705 25 H 3 pz Ryd( 2p) 0.00033 2.60413 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00023 2.43903 29 H 4 py Ryd( 2p) 0.00023 2.54167 30 H 4 pz Ryd( 2p) 0.00005 2.12172 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.14064 -0.29011 36 C 5 px Ryd( 3p) 0.00312 0.48806 37 C 5 py Val( 2p) 1.28240 -0.30110 38 C 5 py Ryd( 3p) 0.00307 0.52344 39 C 5 pz Val( 2p) 0.93117 -0.27387 40 C 5 pz Ryd( 3p) 0.00320 0.43578 41 C 5 dxy Ryd( 3d) 0.00092 2.31609 42 C 5 dxz Ryd( 3d) 0.00130 2.20078 43 C 5 dyz Ryd( 3d) 0.00020 1.86012 44 C 5 dx2y2 Ryd( 3d) 0.00043 1.98784 45 C 5 dz2 Ryd( 3d) 0.00091 2.13858 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00022 2.44423 49 H 6 py Ryd( 2p) 0.00022 2.53876 50 H 6 pz Ryd( 2p) 0.00006 2.11944 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00014 2.38257 54 H 7 py Ryd( 2p) 0.00006 2.16961 55 H 7 pz Ryd( 2p) 0.00031 2.55026 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00015 2.31409 59 H 8 py Ryd( 2p) 0.00030 2.67400 60 H 8 pz Ryd( 2p) 0.00005 2.11434 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10844 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.06747 -0.28444 66 C 9 px Ryd( 3p) 0.00315 0.46979 67 C 9 py Val( 2p) 1.00132 -0.27931 68 C 9 py Ryd( 3p) 0.00317 0.45327 69 C 9 pz Val( 2p) 1.28542 -0.30133 70 C 9 pz Ryd( 3p) 0.00307 0.52419 71 C 9 dxy Ryd( 3d) 0.00136 2.16945 72 C 9 dxz Ryd( 3d) 0.00093 2.32208 73 C 9 dyz Ryd( 3d) 0.00019 1.86699 74 C 9 dx2y2 Ryd( 3d) 0.00038 1.97457 75 C 9 dz2 Ryd( 3d) 0.00090 2.17029 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00021 2.39430 79 H 10 py Ryd( 2p) 0.00005 2.12534 80 H 10 pz Ryd( 2p) 0.00024 2.58278 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00018 2.33793 84 H 11 py Ryd( 2p) 0.00005 2.13005 85 H 11 pz Ryd( 2p) 0.00027 2.63444 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00010 2.28399 89 H 12 py Ryd( 2p) 0.00035 2.64814 90 H 12 pz Ryd( 2p) 0.00006 2.17030 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13154 95 C 13 px Val( 2p) 1.16572 -0.29205 96 C 13 px Ryd( 3p) 0.00311 0.49431 97 C 13 py Val( 2p) 0.90100 -0.27153 98 C 13 py Ryd( 3p) 0.00321 0.42824 99 C 13 pz Val( 2p) 1.28747 -0.30149 100 C 13 pz Ryd( 3p) 0.00307 0.52471 101 C 13 dxy Ryd( 3d) 0.00124 2.20136 102 C 13 dxz Ryd( 3d) 0.00094 2.32911 103 C 13 dyz Ryd( 3d) 0.00018 1.86218 104 C 13 dx2y2 Ryd( 3d) 0.00050 1.94139 105 C 13 dz2 Ryd( 3d) 0.00091 2.16934 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00017 2.35068 109 H 14 py Ryd( 2p) 0.00006 2.11963 110 H 14 pz Ryd( 2p) 0.00027 2.63212 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00020 2.40611 114 H 15 py Ryd( 2p) 0.00005 2.11069 115 H 15 pz Ryd( 2p) 0.00025 2.58564 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00015 2.42683 119 H 16 py Ryd( 2p) 0.00029 2.50234 120 H 16 pz Ryd( 2p) 0.00006 2.17325 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57273 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77527 131 N 17 dxy Ryd( 3d) 0.00105 2.12610 132 N 17 dxz Ryd( 3d) 0.00105 2.13500 133 N 17 dyz Ryd( 3d) 0.00070 1.72286 134 N 17 dx2y2 Ryd( 3d) 0.00080 1.83392 135 N 17 dz2 Ryd( 3d) 0.00096 2.03111 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46945 0.01450 6.48341 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46945 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48338 1.99947 4.46942 0.01449 6.48338 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4078 -0.0091 0.7539 -0.0128 0.0015 -0.0212 -0.0151 -0.0018 0.0028 -0.0125 -0.0114 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0129 -0.0188 0.0036 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4817 -0.0248 -0.0889 0.0021 -0.7033 -0.0087 -0.0027 -0.0195 0.0033 0.0075 0.0083 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0092 0.0021 0.0210 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5529 -0.0065 -0.6500 0.0120 0.0795 -0.0226 0.0184 -0.0045 -0.0053 -0.0050 -0.0106 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0165 0.0160 0.0016 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.5418 -0.0230 0.0169 0.0007 -0.7039 -0.0299 0.0008 -0.0340 0.0011 -0.0131 -0.0179 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.5280 -0.0001 -0.0165 0.0000 0.6860 -0.0001 0.0004 -0.0149 0.0005 -0.0057 -0.0079 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5549 0.0046 0.6522 -0.0143 -0.0362 -0.0217 -0.0190 -0.0014 -0.0011 0.0050 0.0116 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0162 -0.0157 0.0047 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5423 -0.0240 -0.0191 0.0031 0.6635 0.0106 -0.0008 0.0200 -0.0010 0.0095 0.0056 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0000 -0.0203 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4096 0.0071 -0.7517 0.0106 0.0422 -0.0231 0.0152 -0.0027 0.0047 0.0119 0.0110 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0126 0.0191 0.0028 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.4776 -0.0203 0.0910 0.0039 0.7435 0.0316 0.0039 0.0316 -0.0060 -0.0098 -0.0224 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4655 -0.0001 -0.0887 0.0000 -0.7247 0.0001 0.0017 0.0139 -0.0026 -0.0043 -0.0098 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5104 0.0086 -0.0366 0.0207 0.6876 -0.0140 -0.0030 0.0178 -0.0037 0.0057 0.0123 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0156 -0.0025 -0.0167 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4477 0.0097 -0.1087 0.0220 -0.7227 0.0110 -0.0042 -0.0158 0.0069 0.0036 0.0140 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0141 -0.0007 0.0182 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4414 0.0254 0.7345 0.0071 -0.0179 -0.0015 -0.0192 0.0004 -0.0004 -0.0058 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0079 -0.0216 0.0008 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5844 -0.0248 -0.6664 -0.0283 0.0600 0.0025 0.0347 -0.0031 -0.0036 -0.0046 -0.0200 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.5696 -0.0001 0.6495 -0.0001 -0.0585 0.0000 0.0152 -0.0014 -0.0016 -0.0020 -0.0088 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4525 0.0051 -0.0653 -0.0221 -0.7250 0.0134 0.0005 -0.0169 -0.0002 0.0050 0.0146 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0134 0.0056 0.0179 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5146 0.0040 0.0067 -0.0234 0.6854 -0.0115 0.0025 0.0182 0.0030 0.0064 0.0117 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0150 0.0038 -0.0171 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5825 0.0234 -0.6261 -0.0122 0.0576 -0.0004 0.0198 -0.0020 -0.0017 0.0025 -0.0109 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0122 0.0195 -0.0015 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.4350 0.0185 -0.7743 -0.0329 0.0204 0.0009 0.0300 -0.0008 0.0014 0.0183 0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4239 0.0001 0.7547 -0.0001 -0.0198 0.0000 0.0132 -0.0003 0.0006 0.0080 0.0089 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0173 -0.7522 0.0001 0.0023 0.0134 0.5787 -0.0194 -0.1173 0.0139 -0.0787 0.2797 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0003 -0.0129 -0.0219 -0.9489 -0.0003 -0.0131 -0.2491 0.0082 -0.1880 -0.0331 -0.0139 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0267 -0.3702 -0.0008 0.0119 0.0347 -0.4814 -0.0025 0.1101 -0.0034 0.0424 0.0579 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0206 0.4738 0.0006 -0.0148 -0.0268 0.6155 -0.0032 0.1362 -0.0042 0.0524 0.0719 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 6.53%)d14.31( 93.47%) 27. (0.00002) RY*( 6) C 1 s( 3.87%)p 0.47( 1.82%)d24.38( 94.31%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 3.34%)d28.96( 96.66%) 29. (0.00001) RY*( 8) C 1 s( 0.52%)p 1.57( 0.82%)d99.99( 98.66%) 30. (0.00001) RY*( 9) C 1 s( 1.24%)p 6.20( 7.68%)d73.47( 91.08%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0258 0.0376 -0.0071 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0184 -0.0042 -0.0421 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0330 -0.0321 -0.0033 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0184 0.7984 0.0000 -0.0006 0.0118 0.5131 -0.0089 -0.1653 -0.0160 0.0638 -0.2590 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0012 0.0530 0.0217 0.9441 -0.0019 -0.0813 0.2314 -0.0250 -0.2008 0.0564 0.0342 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0235 -0.3267 -0.0045 0.0619 -0.0366 0.5083 -0.0127 -0.1024 0.0196 0.0317 0.0725 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 -0.0182 0.4177 0.0035 -0.0796 0.0283 -0.6503 -0.0156 -0.1269 0.0243 0.0393 0.0896 48. (0.00001) RY*( 5) C 5 s( 0.05%)p99.99( 5.69%)d99.99( 94.26%) 49. (0.00002) RY*( 6) C 5 s( 3.31%)p 0.98( 3.25%)d28.23( 93.44%) 50. (0.00001) RY*( 7) C 5 s( 0.11%)p36.23( 3.85%)d99.99( 96.04%) 51. (0.00001) RY*( 8) C 5 s( 0.29%)p 2.55( 0.75%)d99.99( 98.96%) 52. (0.00001) RY*( 9) C 5 s( 1.88%)p 3.54( 6.65%)d48.63( 91.47%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0325 -0.0314 0.0094 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0220 0.0000 0.0406 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0253 0.0382 0.0055 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0164 0.7136 -0.0144 -0.6257 0.0000 0.0002 -0.0831 0.0115 -0.0180 -0.2927 -0.0758 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0006 0.0000 0.0009 0.0424 0.0011 0.0487 0.0218 0.9469 -0.0209 -0.2631 -0.1670 -0.0031 0.0351 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0288 0.3994 -0.0328 0.4557 0.0029 -0.0417 0.1125 -0.0099 -0.0114 -0.0147 -0.0649 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0222 -0.5110 0.0253 -0.5828 -0.0023 0.0525 0.1391 -0.0125 -0.0143 -0.0183 -0.0803 70. (0.00002) RY*( 5) C 9 s( 4.12%)p 0.24( 1.00%)d23.05( 94.88%) 71. (0.00001) RY*( 6) C 9 s( 0.03%)p99.99( 7.20%)d99.99( 92.77%) 72. (0.00001) RY*( 7) C 9 s( 0.04%)p69.85( 2.63%)d99.99( 97.33%) 73. (0.00001) RY*( 8) C 9 s( 0.08%)p99.99( 8.59%)d99.99( 91.33%) 74. (0.00001) RY*( 9) C 9 s( 1.37%)p 0.56( 0.77%)d71.48( 97.87%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0313 0.0050 0.0335 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0282 0.0014 -0.0366 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0159 0.0433 -0.0016 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0191 0.8275 0.0107 0.4648 0.0000 -0.0014 0.1937 -0.0192 -0.0136 -0.2348 -0.0747 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0094 0.0005 0.0196 0.0219 0.9488 -0.0138 -0.2231 0.2209 -0.0066 0.0023 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0214 0.2974 0.0381 -0.5295 -0.0010 0.0138 -0.0972 0.0026 -0.0046 -0.0593 -0.0657 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0165 -0.3804 -0.0294 0.6772 0.0008 -0.0178 -0.1203 0.0031 -0.0055 -0.0733 -0.0812 92. (0.00001) RY*( 5) C 13 s( 2.97%)p 1.42( 4.21%)d31.27( 92.82%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 5.32%)d17.78( 94.67%) 94. (0.00001) RY*( 7) C 13 s( 0.01%)p 1.00( 4.65%)d20.53( 95.35%) 95. (0.00001) RY*( 8) C 13 s( 1.28%)p 4.22( 5.38%)d73.16( 93.34%) 96. (0.00001) RY*( 9) C 13 s( 1.39%)p 0.45( 0.63%)d70.71( 97.98%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0270 -0.0112 -0.0358 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0300 -0.0076 0.0342 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0245 -0.0390 0.0030 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0013 0.0001 0.0000 0.0001 0.0000 -0.0005 0.0000 -0.0001 0.0375 0.0958 0.9863 0.0101 -0.1288 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 -0.1841 -0.0723 -0.0587 0.8467 -0.4905 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0001 0.0012 -0.0001 0.0034 -0.0017 -0.0009 -0.0010 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.38( 94.24%) 0.0000 0.0000 0.0003 0.0000 -0.0018 -0.0208 -0.0198 -0.2368 0.0021 0.0256 0.9472 -0.0064 -0.0362 0.2092 0.0110 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 0.0000 0.0000 0.0037 -0.0001 -0.0019 -0.0225 -0.0020 -0.0233 -0.0198 -0.2375 0.0098 -0.9636 0.0972 -0.0580 0.0264 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0015 0.0000 0.0198 0.2373 -0.0019 -0.0229 -0.0017 -0.0205 -0.1090 0.0046 0.1081 0.4686 0.8362 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0053 0.0000 -0.0059 0.0048 -0.9708 0.0232 0.2357 -0.0270 0.0105 -0.0232 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9709 0.0001 -0.0092 0.0000 -0.0052 0.0451 -0.0220 -0.0252 -0.1119 -0.2038 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0092 -0.0048 0.9710 0.0000 -0.0059 0.2292 -0.0233 -0.0038 0.0598 0.0208 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4078 0.0091 -0.7539 0.0128 -0.0015 0.0212 0.0151 0.0018 -0.0028 0.0125 0.0114 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0129 0.0188 -0.0036 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4817 0.0248 0.0889 -0.0021 0.7033 0.0087 0.0027 0.0195 -0.0033 -0.0075 -0.0083 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0092 -0.0021 -0.0210 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5529 0.0065 0.6500 -0.0120 -0.0795 0.0226 -0.0184 0.0045 0.0053 0.0050 0.0106 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0165 -0.0160 -0.0016 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.5418 -0.0230 0.0169 0.0007 -0.7039 -0.0299 0.0008 -0.0340 0.0011 -0.0131 -0.0179 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.5280 -0.0001 -0.0165 0.0000 0.6860 -0.0001 0.0004 -0.0149 0.0005 -0.0057 -0.0079 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5549 -0.0046 -0.6522 0.0143 0.0362 0.0217 0.0190 0.0014 0.0011 -0.0050 -0.0116 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0162 0.0157 -0.0047 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5423 0.0240 0.0191 -0.0031 -0.6635 -0.0106 0.0008 -0.0200 0.0010 -0.0095 -0.0056 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 0.0000 0.0203 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4096 -0.0071 0.7517 -0.0106 -0.0422 0.0231 -0.0152 0.0027 -0.0047 -0.0119 -0.0110 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0126 -0.0191 -0.0028 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.4776 -0.0203 0.0910 0.0039 0.7435 0.0316 0.0039 0.0316 -0.0060 -0.0098 -0.0224 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4655 -0.0001 -0.0887 0.0000 -0.7247 0.0001 0.0017 0.0139 -0.0026 -0.0043 -0.0098 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5104 -0.0086 0.0366 -0.0207 -0.6876 0.0140 0.0030 -0.0178 0.0037 -0.0057 -0.0123 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0156 0.0025 0.0167 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4477 -0.0097 0.1087 -0.0220 0.7227 -0.0110 0.0042 0.0158 -0.0069 -0.0036 -0.0140 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0141 0.0007 -0.0182 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4414 -0.0254 -0.7345 -0.0071 0.0179 0.0015 0.0192 -0.0004 0.0004 0.0058 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0079 0.0216 -0.0008 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5844 -0.0248 -0.6664 -0.0283 0.0600 0.0025 0.0347 -0.0031 -0.0036 -0.0046 -0.0200 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.5696 -0.0001 0.6495 -0.0001 -0.0585 0.0000 0.0152 -0.0014 -0.0016 -0.0020 -0.0088 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4525 -0.0051 0.0653 0.0221 0.7250 -0.0134 -0.0005 0.0169 0.0002 -0.0050 -0.0146 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0134 -0.0056 -0.0179 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5146 -0.0040 -0.0067 0.0234 -0.6854 0.0115 -0.0025 -0.0182 -0.0030 -0.0064 -0.0117 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0150 -0.0038 0.0171 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5825 -0.0234 0.6261 0.0122 -0.0576 0.0004 -0.0198 0.0020 0.0017 -0.0025 0.0109 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0122 -0.0195 0.0015 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.4350 0.0185 -0.7743 -0.0329 0.0204 0.0009 0.0300 -0.0008 0.0014 0.0183 0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4239 0.0001 0.7547 -0.0001 -0.0198 0.0000 0.0132 -0.0003 0.0006 0.0080 0.0089 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.89 1.60 0.034 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.26 1.60 0.040 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.03 1.60 0.036 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.83 1.60 0.033 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.90 1.60 0.034 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.08 1.60 0.037 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.02 1.60 0.036 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.56 11.08 0.070 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.62 11.08 0.074 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /118. RY*( 9) N 17 0.51 11.08 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.67 11.08 0.077 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 131(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 44(v),125(v),133(v),128(v) 67(v),89(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 22(v),121(v),129(v),132(v) 89(v),67(v),123(g),135(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 88(v),124(v),134(v),122(v) 45(v),23(v),127(g),123(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90677 66(v),126(v),130(v),120(v) 23(v),45(v),127(g),131(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v),118(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),68(v),90(v),46(v) 22. RY*( 1) C 1 0.00304 0.69098 23. RY*( 2) C 1 0.00304 0.69094 24. RY*( 3) C 1 0.00145 0.91450 25. RY*( 4) C 1 0.00027 0.83223 26. RY*( 5) C 1 0.00001 2.16686 27. RY*( 6) C 1 0.00002 2.13726 28. RY*( 7) C 1 0.00001 1.84619 29. RY*( 8) C 1 0.00001 1.97099 30. RY*( 9) C 1 0.00001 2.02401 31. RY*( 10) C 1 0.00000 3.88473 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00005 2.16692 34. RY*( 3) H 2 0.00005 2.16314 35. RY*( 4) H 2 0.00000 2.77205 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15981 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00005 2.16762 42. RY*( 3) H 4 0.00005 2.16247 43. RY*( 4) H 4 0.00000 2.77202 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69109 46. RY*( 3) C 5 0.00145 0.91454 47. RY*( 4) C 5 0.00027 0.83214 48. RY*( 5) C 5 0.00001 2.18256 49. RY*( 6) C 5 0.00002 2.12763 50. RY*( 7) C 5 0.00001 1.83078 51. RY*( 8) C 5 0.00001 1.98220 52. RY*( 9) C 5 0.00001 2.02193 53. RY*( 10) C 5 0.00000 3.88484 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16748 56. RY*( 3) H 6 0.00005 2.16258 57. RY*( 4) H 6 0.00000 2.77205 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00005 2.16815 64. RY*( 3) H 8 0.00005 2.16193 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69100 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83219 70. RY*( 5) C 9 0.00002 2.13553 71. RY*( 6) C 9 0.00001 2.16136 72. RY*( 7) C 9 0.00001 1.85814 73. RY*( 8) C 9 0.00001 1.85545 74. RY*( 9) C 9 0.00001 2.13475 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00005 2.16364 78. RY*( 3) H 10 0.00005 2.16642 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16712 82. RY*( 3) H 11 0.00005 2.16297 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17027 86. RY*( 3) H 12 0.00005 2.15978 87. RY*( 4) H 12 0.00000 2.77206 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00001 2.11090 93. RY*( 6) C 13 0.00001 2.19935 94. RY*( 7) C 13 0.00001 1.81975 95. RY*( 8) C 13 0.00001 1.87987 96. RY*( 9) C 13 0.00001 2.13536 97. RY*( 10) C 13 0.00000 3.88485 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00005 2.16800 100. RY*( 3) H 14 0.00005 2.16205 101. RY*( 4) H 14 0.00000 2.77206 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.16853 104. RY*( 3) H 15 0.00005 2.16154 105. RY*( 4) H 15 0.00000 2.77206 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77205 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57244 113. RY*( 4) N 17 0.00058 2.12417 114. RY*( 5) N 17 0.00058 2.12393 115. RY*( 6) N 17 0.00058 2.12409 116. RY*( 7) N 17 0.00022 0.79030 117. RY*( 8) N 17 0.00022 0.79008 118. RY*( 9) N 17 0.00022 0.78998 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06147 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27780 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06144 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JLS12| 16-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NC H34 MO||1,1|C,0,0.916394,-0.029934,-1.199202|H,0,1.443757,-0.983922,-1 .216575|H,0,0.318014,0.082896,-2.103479|H,0,1.630057,0.790235,-1.11847 9|C,0,0.815683,-0.155887,1.260589|H,0,1.53027,0.66513,1.322336|H,0,0.1 45123,-0.133164,2.119858|H,0,1.343702,-1.108961,1.223656|C,0,-0.994937 ,-1.130993,-0.09864|H,0,-1.651379,-1.100363,0.771225|H,0,-1.578248,-1. 009235,-1.011569|H,0,-0.45294,-2.076547,-0.124755|C,0,-0.737139,1.3168 18,0.037251|H,0,-1.322868,1.419374,-0.87649|H,0,-1.395253,1.328341,0.9 06309|H,0,-0.010267,2.126234,0.108076|N,0,0.000003,-0.000005,-0.000014 ||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812738|RMSD=6.718e-009|D ipole=0.0000198,-0.000027,-0.0000536|Quadrupole=0.0000638,0.0000723,-0 .0001361,-0.0000184,0.0001002,0.0000451|PG=C01 [X(C4H12N1)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:49:13 2014.