Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89415/Gau-737.inp" -scrdir="/home/scan-user-1/run/89415/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 738. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6646376.cx1b/rwf --------------------------------------------------- # 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; ----------------------- [n(ch3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.62295 0.57377 0. C 1.11296 1.26673 -1.20025 H 0.75471 2.27497 -1.20123 H 2.18296 1.26841 -1.19927 H 0.75788 0.7612 -2.0739 C 1.11293 -0.81216 0. H 2.18293 -0.81218 -0.0004 H 0.75659 -1.31645 0.87385 H 0.75594 -1.31668 -0.87345 C 1.11296 1.26673 1.20025 H 0.75654 2.27562 1.20011 H 0.75605 0.76249 2.0739 H 2.18296 1.26647 1.20039 C -0.84705 0.57379 0. H -1.20372 0.06959 -0.87377 H -1.20372 0.06919 0.87354 H -1.2037 1.5826 0.00023 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.622951 0.573770 0.000000 2 6 0 1.112959 1.266729 -1.200250 3 1 0 0.754708 2.274972 -1.201229 4 1 0 2.182958 1.268410 -1.199272 5 1 0 0.757885 0.761202 -2.073900 6 6 0 1.112934 -0.812165 0.000000 7 1 0 2.182934 -0.812177 -0.000399 8 1 0 0.756586 -1.316448 0.873851 9 1 0 0.755936 -1.316678 -0.873452 10 6 0 1.112959 1.266729 1.200250 11 1 0 0.756538 2.275621 1.200108 12 1 0 0.756054 0.762494 2.073901 13 1 0 2.182959 1.266469 1.200393 14 6 0 -0.847049 0.573789 0.000000 15 1 0 -1.203722 0.069587 -0.873765 16 1 0 -1.203722 0.069194 0.873538 17 1 0 -1.203704 1.582599 0.000227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331920 2.629067 2.627281 7 H 2.086720 2.627992 3.607259 2.401279 2.967439 8 H 2.086720 3.331921 4.147802 3.607473 3.606365 9 H 2.086720 2.628356 3.606577 2.970729 2.399722 10 C 1.470000 2.400500 2.629068 2.627281 3.331921 11 H 2.086720 2.628044 2.401337 2.967520 3.607298 12 H 2.086720 3.331922 3.607502 3.606338 4.147802 13 H 2.086720 2.628305 2.970651 2.399666 3.606540 14 C 1.470000 2.400500 2.627281 3.331920 2.629068 15 H 2.086720 2.628070 2.967559 3.607316 2.401365 16 H 2.086720 3.331921 3.606323 4.147802 3.607515 17 H 2.086720 2.628278 2.399637 3.606520 2.970610 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628356 2.627992 3.331921 0.000000 11 H 3.331921 3.606982 3.606855 4.147802 1.070000 12 H 2.628304 2.969562 2.400442 3.606917 1.070000 13 H 2.628044 2.400556 2.968607 3.606921 1.070000 14 C 2.400500 3.331921 2.628356 2.627993 2.400500 15 H 2.628278 3.606898 2.969522 2.400414 3.331921 16 H 2.628071 3.606940 2.400585 2.968648 2.628277 17 H 3.331922 4.147803 3.606997 3.606842 2.628071 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628304 2.628044 3.331921 0.000000 15 H 3.606959 3.606879 4.147803 1.070000 0.000000 16 H 2.969442 2.400470 3.606925 1.070000 1.747303 17 H 2.400529 2.968728 3.606913 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.834296 -0.162694 -1.199325 3 1 0 1.606909 0.577554 -1.199447 4 1 0 1.274670 -1.137870 -1.197859 5 1 0 0.228584 -0.046191 -2.073648 6 6 0 -1.063049 -1.015296 -0.001179 7 1 0 -0.624217 -1.991168 -0.001091 8 1 0 -1.670087 -0.897122 0.871998 9 1 0 -1.668625 -0.896623 -0.875304 10 6 0 0.831633 -0.162694 1.201174 11 1 0 1.605587 0.576152 1.201890 12 1 0 0.224410 -0.043991 2.074151 13 1 0 1.270238 -1.138668 1.201803 14 6 0 -0.602880 1.340685 -0.000669 15 1 0 -1.208038 1.459189 -0.875106 16 1 0 -1.210336 1.459028 0.872196 17 1 0 0.170904 2.079710 0.000417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474550 4.8474545 4.8474529 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 218.1374629275 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= 5.47D-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=43473790. 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) = -214.174462636 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94124 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71395 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05373 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00774 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00507 0.00507 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29299 0.29300 0.29549 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39333 0.44903 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55885 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68384 0.71205 Alpha virt. eigenvalues -- 0.73304 0.73304 0.73306 0.73879 0.74024 Alpha virt. eigenvalues -- 0.74024 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30449 1.30451 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31208 1.61250 1.64394 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72188 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96088 1.96089 2.10461 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44541 2.45869 2.45869 2.45870 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08736 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27591 3.38647 3.38648 4.02691 Alpha virt. eigenvalues -- 4.34126 4.34672 4.34672 4.34673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 1 1 N 1S 0.99267 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03486 0.00003 0.00000 -0.00005 0.00059 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00371 0.00002 0.00000 -0.00003 0.00041 7 3PX 0.00000 -0.00039 0.00000 -0.00026 0.00000 8 3PY 0.00000 -0.00026 -0.00001 0.00039 0.00005 9 3PZ 0.00000 -0.00001 0.00047 0.00001 0.00000 10 4XX -0.00844 -0.00010 0.00000 0.00009 -0.00020 11 4YY -0.00844 -0.00015 0.00000 -0.00029 -0.00023 12 4ZZ -0.00844 0.00022 0.00000 0.00024 -0.00020 13 4XY 0.00000 -0.00029 -0.00001 0.00019 0.00003 14 4XZ 0.00000 0.00000 -0.00036 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 16 2 C 1S 0.00000 -0.31666 -0.70073 -0.39879 0.48538 17 2S 0.00001 -0.01628 -0.03592 -0.02037 0.02402 18 2PX -0.00017 0.00026 0.00033 0.00027 -0.00025 19 2PY 0.00003 0.00005 -0.00006 -0.00015 0.00003 20 2PZ 0.00024 -0.00021 -0.00061 -0.00027 0.00036 21 3S -0.00017 0.00594 0.01275 0.00696 -0.00538 22 3PX 0.00004 -0.00144 0.00001 -0.00093 -0.00023 23 3PY -0.00001 -0.00095 -0.00003 0.00142 0.00021 24 3PZ -0.00006 -0.00002 0.00170 -0.00002 0.00032 25 4XX 0.00009 0.00291 0.00622 0.00360 -0.00450 26 4YY 0.00002 0.00281 0.00621 0.00363 -0.00452 27 4ZZ 0.00017 0.00276 0.00639 0.00351 -0.00448 28 4XY -0.00002 0.00009 0.00000 -0.00010 -0.00002 29 4XZ -0.00012 -0.00009 -0.00001 -0.00006 -0.00004 30 4YZ 0.00002 -0.00005 0.00000 0.00008 0.00002 31 3 H 1S -0.00003 0.00012 -0.00008 -0.00006 -0.00016 32 2S -0.00004 -0.00007 -0.00215 -0.00136 0.00102 33 3PX 0.00005 -0.00002 -0.00009 0.00002 0.00004 34 3PY 0.00001 -0.00004 -0.00007 -0.00012 0.00003 35 3PZ -0.00004 0.00000 -0.00009 0.00001 -0.00001 36 4 H 1S -0.00003 -0.00008 -0.00009 0.00014 -0.00014 37 2S -0.00004 -0.00115 -0.00218 -0.00026 0.00117 38 3PX 0.00004 0.00007 -0.00005 0.00000 0.00002 39 3PY -0.00003 0.00009 0.00010 0.00006 -0.00005 40 3PZ -0.00004 0.00001 -0.00009 0.00000 -0.00001 41 5 H 1S -0.00003 -0.00012 0.00006 -0.00010 -0.00015 42 2S -0.00004 -0.00140 -0.00139 -0.00157 0.00107 43 3PX 0.00002 0.00008 0.00010 0.00006 -0.00002 44 3PY 0.00000 0.00006 -0.00002 -0.00009 -0.00001 45 3PZ -0.00006 0.00002 0.00005 0.00003 -0.00005 46 6 C 1S 0.00000 0.87207 0.01481 -0.18746 0.43596 47 2S 0.00001 0.04465 0.00076 -0.00954 0.02149 48 2PX 0.00022 0.00064 0.00001 -0.00003 0.00029 49 2PY 0.00021 0.00057 0.00001 -0.00023 0.00026 50 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 51 3S -0.00017 -0.01566 -0.00026 0.00312 -0.00448 52 3PX -0.00005 -0.00139 -0.00001 -0.00098 0.00029 53 3PY -0.00005 -0.00091 -0.00003 0.00140 0.00044 54 3PZ 0.00000 -0.00002 0.00172 0.00002 0.00000 55 4XX 0.00014 -0.00786 -0.00013 0.00158 -0.00405 56 4YY 0.00013 -0.00780 -0.00014 0.00186 -0.00403 57 4ZZ 0.00002 -0.00779 -0.00013 0.00163 -0.00409 58 4XY 0.00013 -0.00007 0.00000 -0.00002 0.00004 59 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 61 7 H 1S -0.00003 0.00006 0.00000 0.00016 -0.00014 62 2S -0.00004 0.00251 0.00003 0.00039 0.00101 63 3PX -0.00003 0.00013 0.00000 0.00000 0.00000 64 3PY -0.00006 -0.00009 0.00000 0.00002 -0.00004 65 3PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 66 8 H 1S -0.00003 0.00002 -0.00014 -0.00008 -0.00016 67 2S -0.00004 0.00229 -0.00073 -0.00094 0.00092 68 3PX -0.00005 -0.00002 -0.00004 0.00006 -0.00003 69 3PY -0.00003 0.00007 0.00002 -0.00008 -0.00001 70 3PZ 0.00002 0.00014 -0.00004 0.00001 0.00003 71 9 H 1S -0.00003 0.00002 0.00014 -0.00007 -0.00016 72 2S -0.00004 0.00227 0.00082 -0.00092 0.00092 73 3PX -0.00005 -0.00002 0.00004 0.00006 -0.00003 74 3PY -0.00003 0.00007 -0.00002 -0.00008 -0.00001 75 3PZ -0.00002 -0.00014 -0.00004 -0.00001 -0.00003 76 10 C 1S 0.00000 -0.33556 0.70337 -0.38104 0.48312 77 2S 0.00001 -0.01725 0.03605 -0.01946 0.02390 78 2PX -0.00017 0.00027 -0.00033 0.00026 -0.00025 79 2PY 0.00003 0.00005 0.00007 -0.00015 0.00003 80 2PZ -0.00024 0.00022 -0.00061 0.00026 -0.00036 81 3S -0.00017 0.00629 -0.01277 0.00664 -0.00533 82 3PX 0.00004 -0.00144 -0.00003 -0.00093 -0.00023 83 3PY -0.00001 -0.00095 -0.00003 0.00142 0.00021 84 3PZ 0.00006 -0.00003 0.00170 0.00006 -0.00033 85 4XX 0.00009 0.00308 -0.00624 0.00344 -0.00448 86 4YY 0.00002 0.00298 -0.00623 0.00348 -0.00450 87 4ZZ 0.00017 0.00293 -0.00642 0.00335 -0.00446 88 4XY -0.00002 0.00009 0.00000 -0.00010 -0.00002 89 4XZ 0.00012 0.00009 -0.00001 0.00006 0.00004 90 4YZ -0.00002 0.00005 0.00000 -0.00008 -0.00002 91 11 H 1S -0.00003 0.00012 0.00008 -0.00006 -0.00016 92 2S -0.00004 -0.00012 0.00218 -0.00130 0.00101 93 3PX 0.00005 -0.00002 0.00009 0.00003 0.00004 94 3PY 0.00001 -0.00005 0.00007 -0.00011 0.00002 95 3PZ 0.00004 0.00001 -0.00009 -0.00001 0.00001 96 12 H 1S -0.00003 -0.00012 -0.00006 -0.00010 -0.00015 97 2S -0.00004 -0.00144 0.00139 -0.00154 0.00106 98 3PX 0.00002 0.00009 -0.00010 0.00006 -0.00002 99 3PY 0.00000 0.00006 0.00002 -0.00009 -0.00001 100 3PZ 0.00006 -0.00002 0.00005 -0.00002 0.00005 101 13 H 1S -0.00003 -0.00008 0.00008 0.00014 -0.00014 102 2S -0.00004 -0.00121 0.00216 -0.00021 0.00116 103 3PX 0.00004 0.00007 0.00006 0.00000 0.00002 104 3PY -0.00003 0.00009 -0.00010 0.00005 -0.00005 105 3PZ 0.00004 -0.00001 -0.00009 0.00000 0.00001 106 14 C 1S 0.00000 -0.11274 -0.01077 0.80419 0.57130 107 2S 0.00001 -0.00582 -0.00055 0.04129 0.02842 108 2PX 0.00012 0.00008 0.00000 0.00035 0.00021 109 2PY -0.00027 0.00016 0.00001 -0.00071 -0.00048 110 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 111 3S -0.00017 0.00224 0.00021 -0.01490 -0.00694 112 3PX -0.00003 -0.00143 -0.00001 -0.00096 0.00016 113 3PY 0.00007 -0.00097 -0.00003 0.00142 -0.00020 114 3PZ 0.00000 -0.00003 0.00172 0.00002 0.00000 115 4XX 0.00006 0.00094 0.00009 -0.00718 -0.00528 116 4YY 0.00021 0.00112 0.00010 -0.00723 -0.00524 117 4ZZ 0.00002 0.00094 0.00009 -0.00715 -0.00529 118 4XY -0.00010 0.00012 0.00000 0.00008 -0.00003 119 4XZ 0.00000 0.00000 0.00012 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 121 15 H 1S -0.00003 -0.00010 0.00014 0.00004 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0.00000 0.00000 0.00034 121 15 H 1S -0.00128 0.00178 0.00002 0.00317 0.00004 122 2S -0.00224 0.00207 0.00001 0.00055 0.00001 123 3PX -0.00001 -0.00007 0.00000 0.00002 0.00000 124 3PY 0.00000 0.00000 -0.00005 0.00001 0.00000 125 3PZ -0.00006 0.00002 0.00000 0.00002 0.00000 126 16 H 1S -0.00128 0.00176 0.00002 0.00319 0.00004 127 2S -0.00224 0.00205 0.00001 0.00056 0.00001 128 3PX -0.00001 -0.00007 0.00000 0.00002 0.00000 129 3PY 0.00000 0.00000 -0.00005 0.00001 0.00000 130 3PZ -0.00006 0.00002 0.00000 0.00002 0.00000 131 17 H 1S -0.00039 -0.00127 0.00365 0.00000 0.00000 132 2S 0.00033 -0.00225 0.00065 0.00000 0.00000 133 3PX -0.00014 -0.00001 0.00006 0.00000 0.00000 134 3PY 0.00000 -0.00005 0.00004 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 121 122 123 124 125 121 15 H 1S 0.21706 122 2S 0.09094 0.09841 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00011 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 126 16 H 1S -0.00044 -0.00549 0.00000 0.00000 0.00011 127 2S -0.00549 -0.01265 0.00000 0.00000 0.00019 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00011 0.00019 0.00000 0.00000 0.00001 131 17 H 1S -0.00044 -0.00549 0.00008 0.00003 0.00001 132 2S -0.00549 -0.01265 0.00015 0.00010 -0.00006 133 3PX 0.00006 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 135 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21706 127 2S 0.09094 0.09841 128 3PX 0.00000 0.00000 0.00027 129 3PY 0.00000 0.00000 0.00000 0.00011 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 131 17 H 1S -0.00044 -0.00549 0.00008 0.00003 0.00001 132 2S -0.00549 -0.01265 0.00015 0.00010 -0.00006 133 3PX 0.00006 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 135 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21706 132 2S 0.09094 0.09840 133 3PX 0.00000 0.00000 0.00029 134 3PY 0.00000 0.00000 0.00000 0.00032 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 Gross orbital populations: 1 1 1 N 1S 1.99168 2 2S 0.77906 3 2PX 0.84117 4 2PY 0.84112 5 2PZ 0.84112 6 3S 0.85670 7 3PX 0.39998 8 3PY 0.40009 9 3PZ 0.40008 10 4XX -0.00459 11 4YY -0.00263 12 4ZZ -0.00277 13 4XY 0.01318 14 4XZ 0.01347 15 4YZ 0.00955 16 2 C 1S 1.99208 17 2S 0.69462 18 2PX 0.71430 19 2PY 0.77534 20 2PZ 0.64666 21 3S 0.58507 22 3PX 0.26642 23 3PY 0.34262 24 3PZ 0.18190 25 4XX -0.01174 26 4YY -0.00864 27 4ZZ -0.00518 28 4XY 0.00981 29 4XZ 0.01413 30 4YZ 0.00261 31 3 H 1S 0.53391 32 2S 0.27234 33 3PX 0.00556 34 3PY 0.00499 35 3PZ 0.00178 36 4 H 1S 0.53391 37 2S 0.27233 38 3PX 0.00340 39 3PY 0.00715 40 3PZ 0.00178 41 5 H 1S 0.53391 42 2S 0.27232 43 3PX 0.00345 44 3PY 0.00253 45 3PZ 0.00634 46 6 C 1S 1.99208 47 2S 0.69462 48 2PX 0.67473 49 2PY 0.68381 50 2PZ 0.77774 51 3S 0.58506 52 3PX 0.21700 53 3PY 0.22828 54 3PZ 0.34564 55 4XX -0.01042 56 4YY -0.00631 57 4ZZ -0.00901 58 4XY 0.01379 59 4XZ 0.01098 60 4YZ 0.00196 61 7 H 1S 0.53391 62 2S 0.27232 63 3PX 0.00244 64 3PY 0.00739 65 3PZ 0.00250 66 8 H 1S 0.53391 67 2S 0.27234 68 3PX 0.00426 69 3PY 0.00195 70 3PZ 0.00613 71 9 H 1S 0.53392 72 2S 0.27234 73 3PX 0.00425 74 3PY 0.00195 75 3PZ 0.00614 76 10 C 1S 1.99208 77 2S 0.69462 78 2PX 0.71471 79 2PY 0.77533 80 2PZ 0.64625 81 3S 0.58507 82 3PX 0.26692 83 3PY 0.34262 84 3PZ 0.18139 85 4XX -0.01174 86 4YY -0.00864 87 4ZZ -0.00516 88 4XY 0.00978 89 4XZ 0.01412 90 4YZ 0.00262 91 11 H 1S 0.53391 92 2S 0.27234 93 3PX 0.00557 94 3PY 0.00498 95 3PZ 0.00178 96 12 H 1S 0.53391 97 2S 0.27232 98 3PX 0.00347 99 3PY 0.00254 100 3PZ 0.00633 101 13 H 1S 0.53391 102 2S 0.27233 103 3PX 0.00339 104 3PY 0.00716 105 3PZ 0.00178 106 14 C 1S 1.99208 107 2S 0.69461 108 2PX 0.74463 109 2PY 0.61392 110 2PZ 0.77775 111 3S 0.58507 112 3PX 0.30427 113 3PY 0.14104 114 3PZ 0.34561 115 4XX -0.01249 116 4YY -0.00331 117 4ZZ -0.00900 118 4XY 0.01287 119 4XZ 0.00994 120 4YZ 0.00300 121 15 H 1S 0.53391 122 2S 0.27233 123 3PX 0.00438 124 3PY 0.00181 125 3PZ 0.00614 126 16 H 1S 0.53391 127 2S 0.27233 128 3PX 0.00440 129 3PY 0.00181 130 3PZ 0.00613 131 17 H 1S 0.53391 132 2S 0.27232 133 3PX 0.00476 134 3PY 0.00507 135 3PZ 0.00250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722843 0.253294 -0.029901 -0.029901 -0.029904 0.253283 2 C 0.253294 4.926765 0.394206 0.394201 0.394204 -0.051579 3 H -0.029901 0.394206 0.498109 -0.023459 -0.023458 0.004621 4 H -0.029901 0.394201 -0.023459 0.498111 -0.023455 -0.003626 5 H -0.029904 0.394204 -0.023458 -0.023455 0.498095 -0.003626 6 C 0.253283 -0.051579 0.004621 -0.003626 -0.003626 4.926718 7 H -0.029908 -0.003615 0.000028 0.003413 -0.000499 0.394200 8 H -0.029902 0.004621 -0.000246 0.000027 0.000029 0.394205 9 H -0.029899 -0.003637 0.000028 -0.000494 0.003423 0.394205 10 C 0.253296 -0.051604 -0.003625 -0.003626 0.004622 -0.051580 11 H -0.029904 -0.003614 0.003415 -0.000499 0.000028 0.004622 12 H -0.029904 0.004622 0.000026 0.000029 -0.000246 -0.003630 13 H -0.029898 -0.003637 -0.000494 0.003425 0.000027 -0.003623 14 C 0.253309 -0.051612 -0.003626 0.004622 -0.003625 -0.051602 15 H -0.029903 -0.003615 -0.000499 0.000028 0.003413 -0.003628 16 H -0.029900 0.004622 0.000029 -0.000246 0.000026 -0.003621 17 H -0.029897 -0.003637 0.003425 0.000027 -0.000494 0.004621 7 8 9 10 11 12 1 N -0.029908 -0.029902 -0.029899 0.253296 -0.029904 -0.029904 2 C -0.003615 0.004621 -0.003637 -0.051604 -0.003614 0.004622 3 H 0.000028 -0.000246 0.000028 -0.003625 0.003415 0.000026 4 H 0.003413 0.000027 -0.000494 -0.003626 -0.000499 0.000029 5 H -0.000499 0.000029 0.003423 0.004622 0.000028 -0.000246 6 C 0.394200 0.394205 0.394205 -0.051580 0.004622 -0.003630 7 H 0.498104 -0.023458 -0.023458 -0.003628 0.000027 -0.000495 8 H -0.023458 0.498116 -0.023460 -0.003624 0.000028 0.003419 9 H -0.023458 -0.023460 0.498116 0.004621 -0.000246 0.000028 10 C -0.003628 -0.003624 0.004621 4.926768 0.394206 0.394203 11 H 0.000027 0.000028 -0.000246 0.394206 0.498108 -0.023458 12 H -0.000495 0.003419 0.000028 0.394203 -0.023458 0.498094 13 H 0.003418 -0.000497 0.000028 0.394201 -0.023459 -0.023454 14 C 0.004622 -0.003628 -0.003624 -0.051612 -0.003628 -0.003623 15 H 0.000027 -0.000495 0.003420 0.004622 0.000027 0.000028 16 H 0.000027 0.003419 -0.000497 -0.003630 -0.000496 0.003419 17 H -0.000246 0.000027 0.000028 -0.003623 0.003419 -0.000497 13 14 15 16 17 1 N -0.029898 0.253309 -0.029903 -0.029900 -0.029897 2 C -0.003637 -0.051612 -0.003615 0.004622 -0.003637 3 H -0.000494 -0.003626 -0.000499 0.000029 0.003425 4 H 0.003425 0.004622 0.000028 -0.000246 0.000027 5 H 0.000027 -0.003625 0.003413 0.000026 -0.000494 6 C -0.003623 -0.051602 -0.003628 -0.003621 0.004621 7 H 0.003418 0.004622 0.000027 0.000027 -0.000246 8 H -0.000497 -0.003628 -0.000495 0.003419 0.000027 9 H 0.000028 -0.003624 0.003420 -0.000497 0.000028 10 C 0.394201 -0.051612 0.004622 -0.003630 -0.003623 11 H -0.023459 -0.003628 0.000027 -0.000496 0.003419 12 H -0.023454 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498109 0.004621 -0.000246 0.000028 0.000028 14 C 0.004621 4.926783 0.394203 0.394203 0.394206 15 H -0.000246 0.394203 0.498111 -0.023461 -0.023456 16 H 0.000028 0.394203 -0.023461 0.498110 -0.023455 17 H 0.000028 0.394206 -0.023456 -0.023455 0.498091 Mulliken charges: 1 1 N -0.377204 2 C -0.199984 3 H 0.181421 4 H 0.181424 5 H 0.181440 6 C -0.199961 7 H 0.181440 8 H 0.181419 9 H 0.181418 10 C -0.199988 11 H 0.181424 12 H 0.181440 13 H 0.181423 14 C -0.199987 15 H 0.181423 16 H 0.181421 17 H 0.181431 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377204 2 C 0.344300 6 C 0.344316 10 C 0.344299 14 C 0.344289 Electronic spatial extent (au): = 429.7056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9620 ZZ= -25.9619 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1148 YYY= 0.5849 ZZZ= 0.0038 XYY= -0.9150 XXY= -0.3823 XXZ= -0.0033 XZZ= 1.0300 YZZ= -0.2023 YYZ= -0.0005 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7811 YYYY= -163.5738 ZZZZ= -164.1856 XXXY= 3.1412 XXXZ= -0.0164 YYYX= -1.4792 YYYZ= -0.0069 ZZZX= 0.0094 ZZZY= 0.0002 XXYY= -52.7136 XXZZ= -52.1017 YYZZ= -60.3073 XXYZ= 0.0066 YYXZ= 0.0070 ZZXY= -1.6618 N-N= 2.181374629275D+02 E-N=-9.219251700040D+02 KE= 2.126138946631D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.650216 21.957783 2 O -10.408234 15.882115 3 O -10.408233 15.882126 4 O -10.408231 15.882100 5 O -10.408215 15.878270 6 O -1.224892 1.805981 7 O -0.941235 1.451202 8 O -0.941235 1.451203 9 O -0.941226 1.451218 10 O -0.815630 1.468279 11 O -0.713961 1.239413 12 O -0.713960 1.239418 13 O -0.713954 1.239434 14 O -0.630756 1.020717 15 O -0.630756 1.020722 16 O -0.586979 1.331588 17 O -0.586978 1.331586 18 O -0.586978 1.331616 19 O -0.583976 1.147392 20 O -0.583975 1.147392 21 O -0.583972 1.147393 22 V -0.127840 1.028574 23 V -0.061003 1.130832 24 V -0.061002 1.130816 25 V -0.060999 1.130858 26 V -0.053726 1.861418 27 V -0.018256 1.385583 28 V -0.018253 1.385587 29 V -0.018253 1.385597 30 V -0.007738 0.927070 31 V -0.007728 0.927097 32 V 0.005071 1.304940 33 V 0.005073 1.305015 34 V 0.005074 1.305008 35 V 0.046535 1.073047 36 V 0.046537 1.073046 37 V 0.046540 1.073058 38 V 0.292986 1.593025 39 V 0.292999 1.593050 40 V 0.295495 1.929063 41 V 0.295496 1.929156 42 V 0.295502 1.929129 43 V 0.393334 2.755910 44 V 0.449033 1.760615 45 V 0.449035 1.760619 46 V 0.449037 1.760615 47 V 0.558835 2.766669 48 V 0.558839 2.766663 49 V 0.558854 2.766614 50 V 0.624505 2.162437 51 V 0.624506 2.162442 52 V 0.624512 2.162477 53 V 0.683827 2.068180 54 V 0.683829 2.068170 55 V 0.683835 2.068134 56 V 0.712050 2.511229 57 V 0.733041 2.547416 58 V 0.733044 2.547419 59 V 0.733062 2.547410 60 V 0.738785 2.054229 61 V 0.740241 2.398594 62 V 0.740244 2.398580 63 V 0.793681 2.564227 64 V 0.793681 2.564226 65 V 0.793682 2.564225 66 V 1.032409 2.407480 67 V 1.032411 2.407484 68 V 1.304485 2.512777 69 V 1.304491 2.512743 70 V 1.304513 2.512748 71 V 1.312070 2.579454 72 V 1.312074 2.579424 73 V 1.312082 2.579415 74 V 1.612499 3.235357 75 V 1.643944 2.975728 76 V 1.643946 2.975736 77 V 1.649479 3.035224 78 V 1.649480 3.035203 79 V 1.649481 3.035204 80 V 1.721855 3.506003 81 V 1.721858 3.505994 82 V 1.721878 3.506009 83 V 1.831899 2.891813 84 V 1.831900 2.891815 85 V 1.831901 2.891817 86 V 1.844459 2.851873 87 V 1.911418 3.312068 88 V 1.911420 3.312072 89 V 1.911431 3.312087 90 V 1.921415 3.847761 91 V 1.943817 3.254271 92 V 1.943818 3.254272 93 V 1.943818 3.254271 94 V 1.960883 3.174250 95 V 1.960885 3.174246 96 V 2.104615 3.534269 97 V 2.104615 3.534269 98 V 2.104618 3.534264 99 V 2.237959 3.388747 100 V 2.237963 3.388747 101 V 2.237974 3.388750 102 V 2.445413 3.744166 103 V 2.445414 3.744162 104 V 2.458687 3.714431 105 V 2.458690 3.714438 106 V 2.458701 3.714453 107 V 2.515655 3.765483 108 V 2.515656 3.765489 109 V 2.515660 3.765494 110 V 2.519994 3.645052 111 V 2.705541 3.840541 112 V 2.705544 3.840542 113 V 2.705547 3.840540 114 V 2.774117 4.120912 115 V 2.774119 4.120911 116 V 2.824237 4.312263 117 V 2.824238 4.312264 118 V 2.824240 4.312270 119 V 3.020668 4.973130 120 V 3.087363 5.074289 121 V 3.087364 5.074288 122 V 3.087365 5.074289 123 V 3.241308 5.175901 124 V 3.241309 5.175901 125 V 3.241310 5.175901 126 V 3.275899 5.231413 127 V 3.275900 5.231412 128 V 3.275909 5.231409 129 V 3.386473 5.272064 130 V 3.386475 5.272061 131 V 4.026914 10.762958 132 V 4.341259 10.085864 133 V 4.346717 10.142450 134 V 4.346717 10.142453 135 V 4.346735 10.142434 Total kinetic energy from orbitals= 2.126138946631D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [n(ch3)4]+ optimisation Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99947 -14.47042 2 N 1 S Val( 2S) 1.21932 -0.80678 3 N 1 S Ryd( 3S) 0.00043 1.60301 4 N 1 S Ryd( 4S) 0.00000 3.89525 5 N 1 px Val( 2p) 1.35183 -0.50754 6 N 1 px Ryd( 3p) 0.00030 0.76813 7 N 1 py Val( 2p) 1.35183 -0.50755 8 N 1 py Ryd( 3p) 0.00030 0.76808 9 N 1 pz Val( 2p) 1.35183 -0.50755 10 N 1 pz Ryd( 3p) 0.00030 0.76809 11 N 1 dxy Ryd( 3d) 0.00103 2.14720 12 N 1 dxz Ryd( 3d) 0.00105 2.17840 13 N 1 dyz Ryd( 3d) 0.00081 1.76195 14 N 1 dx2y2 Ryd( 3d) 0.00089 1.90552 15 N 1 dz2 Ryd( 3d) 0.00099 2.08256 16 C 2 S Cor( 1S) 1.99945 -10.27835 17 C 2 S Val( 2S) 1.09037 -0.45535 18 C 2 S Ryd( 3S) 0.00136 1.11814 19 C 2 S Ryd( 4S) 0.00002 4.15504 20 C 2 px Val( 2p) 1.13027 -0.28499 21 C 2 px Ryd( 3p) 0.00341 0.48298 22 C 2 py Val( 2p) 1.28408 -0.29782 23 C 2 py Ryd( 3p) 0.00336 0.52527 24 C 2 pz Val( 2p) 0.95974 -0.27076 25 C 2 pz Ryd( 3p) 0.00347 0.43611 26 C 2 dxy Ryd( 3d) 0.00088 2.31804 27 C 2 dxz Ryd( 3d) 0.00129 2.21599 28 C 2 dyz Ryd( 3d) 0.00023 1.89901 29 C 2 dx2y2 Ryd( 3d) 0.00050 2.04249 30 C 2 dz2 Ryd( 3d) 0.00091 2.19769 31 H 3 S Val( 1S) 0.73250 -0.07932 32 H 3 S Ryd( 2S) 0.00053 0.46682 33 H 3 px Ryd( 2p) 0.00025 2.53767 34 H 3 py Ryd( 2p) 0.00018 2.51253 35 H 3 pz Ryd( 2p) 0.00005 2.13587 36 H 4 S Val( 1S) 0.73249 -0.07931 37 H 4 S Ryd( 2S) 0.00053 0.46682 38 H 4 px Ryd( 2p) 0.00013 2.29028 39 H 4 py Ryd( 2p) 0.00030 2.76019 40 H 4 pz Ryd( 2p) 0.00005 2.13560 41 H 5 S Val( 1S) 0.73249 -0.07931 42 H 5 S Ryd( 2S) 0.00053 0.46682 43 H 5 px Ryd( 2p) 0.00011 2.36806 44 H 5 py Ryd( 2p) 0.00006 2.19775 45 H 5 pz Ryd( 2p) 0.00032 2.62025 46 C 6 S Cor( 1S) 1.99945 -10.27835 47 C 6 S Val( 2S) 1.09037 -0.45534 48 C 6 S Ryd( 3S) 0.00136 1.11812 49 C 6 S Ryd( 4S) 0.00002 4.15505 50 C 6 px Val( 2p) 1.03055 -0.27667 51 C 6 px Ryd( 3p) 0.00345 0.45558 52 C 6 py Val( 2p) 1.05337 -0.27856 53 C 6 py Ryd( 3p) 0.00344 0.46185 54 C 6 pz Val( 2p) 1.29016 -0.29833 55 C 6 pz Ryd( 3p) 0.00336 0.52693 56 C 6 dxy Ryd( 3d) 0.00130 2.15926 57 C 6 dxz Ryd( 3d) 0.00093 2.35392 58 C 6 dyz Ryd( 3d) 0.00022 1.90416 59 C 6 dx2y2 Ryd( 3d) 0.00046 2.06000 60 C 6 dz2 Ryd( 3d) 0.00091 2.19589 61 H 7 S Val( 1S) 0.73249 -0.07930 62 H 7 S Ryd( 2S) 0.00053 0.46680 63 H 7 px Ryd( 2p) 0.00007 2.24883 64 H 7 py Ryd( 2p) 0.00037 2.74602 65 H 7 pz Ryd( 2p) 0.00006 2.19121 66 H 8 S Val( 1S) 0.73249 -0.07931 67 H 8 S Ryd( 2S) 0.00053 0.46682 68 H 8 px Ryd( 2p) 0.00020 2.38516 69 H 8 py Ryd( 2p) 0.00005 2.15638 70 H 8 pz Ryd( 2p) 0.00025 2.64453 71 H 9 S Val( 1S) 0.73250 -0.07932 72 H 9 S Ryd( 2S) 0.00053 0.46684 73 H 9 px Ryd( 2p) 0.00020 2.38414 74 H 9 py Ryd( 2p) 0.00005 2.15638 75 H 9 pz Ryd( 2p) 0.00025 2.64557 76 C 10 S Cor( 1S) 1.99945 -10.27835 77 C 10 S Val( 2S) 1.09037 -0.45535 78 C 10 S Ryd( 3S) 0.00136 1.11815 79 C 10 S Ryd( 4S) 0.00002 4.15503 80 C 10 px Val( 2p) 1.13129 -0.28507 81 C 10 px Ryd( 3p) 0.00341 0.48326 82 C 10 py Val( 2p) 1.28408 -0.29782 83 C 10 py Ryd( 3p) 0.00336 0.52527 84 C 10 pz Val( 2p) 0.95872 -0.27067 85 C 10 pz Ryd( 3p) 0.00347 0.43583 86 C 10 dxy Ryd( 3d) 0.00088 2.31714 87 C 10 dxz Ryd( 3d) 0.00129 2.21613 88 C 10 dyz Ryd( 3d) 0.00023 1.89932 89 C 10 dx2y2 Ryd( 3d) 0.00050 2.04360 90 C 10 dz2 Ryd( 3d) 0.00091 2.19703 91 H 11 S Val( 1S) 0.73249 -0.07931 92 H 11 S Ryd( 2S) 0.00053 0.46680 93 H 11 px Ryd( 2p) 0.00025 2.53912 94 H 11 py Ryd( 2p) 0.00018 2.51135 95 H 11 pz Ryd( 2p) 0.00005 2.13558 96 H 12 S Val( 1S) 0.73249 -0.07931 97 H 12 S Ryd( 2S) 0.00053 0.46682 98 H 12 px Ryd( 2p) 0.00011 2.36938 99 H 12 py Ryd( 2p) 0.00006 2.19801 100 H 12 pz Ryd( 2p) 0.00032 2.61868 101 H 13 S Val( 1S) 0.73250 -0.07932 102 H 13 S Ryd( 2S) 0.00053 0.46684 103 H 13 px Ryd( 2p) 0.00013 2.28933 104 H 13 py Ryd( 2p) 0.00031 2.76111 105 H 13 pz Ryd( 2p) 0.00005 2.13564 106 C 14 S Cor( 1S) 1.99945 -10.27835 107 C 14 S Val( 2S) 1.09037 -0.45535 108 C 14 S Ryd( 3S) 0.00136 1.11817 109 C 14 S Ryd( 4S) 0.00002 4.15502 110 C 14 px Val( 2p) 1.20668 -0.29136 111 C 14 px Ryd( 3p) 0.00339 0.50399 112 C 14 py Val( 2p) 0.87725 -0.26387 113 C 14 py Ryd( 3p) 0.00350 0.41343 114 C 14 pz Val( 2p) 1.29016 -0.29833 115 C 14 pz Ryd( 3p) 0.00336 0.52696 116 C 14 dxy Ryd( 3d) 0.00111 2.23043 117 C 14 dxz Ryd( 3d) 0.00093 2.35315 118 C 14 dyz Ryd( 3d) 0.00022 1.90492 119 C 14 dx2y2 Ryd( 3d) 0.00065 1.98885 120 C 14 dz2 Ryd( 3d) 0.00091 2.19588 121 H 15 S Val( 1S) 0.73249 -0.07931 122 H 15 S Ryd( 2S) 0.00053 0.46680 123 H 15 px Ryd( 2p) 0.00018 2.40534 124 H 15 py Ryd( 2p) 0.00007 2.13481 125 H 15 pz Ryd( 2p) 0.00025 2.64590 126 H 16 S Val( 1S) 0.73250 -0.07932 127 H 16 S Ryd( 2S) 0.00053 0.46682 128 H 16 px Ryd( 2p) 0.00018 2.40708 129 H 16 py Ryd( 2p) 0.00007 2.13476 130 H 16 pz Ryd( 2p) 0.00025 2.64423 131 H 17 S Val( 1S) 0.73250 -0.07932 132 H 17 S Ryd( 2S) 0.00053 0.46684 133 H 17 px Ryd( 2p) 0.00017 2.51989 134 H 17 py Ryd( 2p) 0.00026 2.47498 135 H 17 pz Ryd( 2p) 0.00006 2.19122 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28038 1.99947 5.27480 0.00611 7.28038 C 2 -0.47935 1.99945 4.46446 0.01544 6.47935 H 3 0.26648 0.00000 0.73250 0.00103 0.73352 H 4 0.26648 0.00000 0.73249 0.00103 0.73352 H 5 0.26648 0.00000 0.73249 0.00103 0.73352 C 6 -0.47934 1.99945 4.46445 0.01544 6.47934 H 7 0.26649 0.00000 0.73249 0.00103 0.73351 H 8 0.26648 0.00000 0.73249 0.00103 0.73352 H 9 0.26647 0.00000 0.73250 0.00103 0.73353 C 10 -0.47935 1.99945 4.46446 0.01544 6.47935 H 11 0.26648 0.00000 0.73249 0.00103 0.73352 H 12 0.26648 0.00000 0.73249 0.00103 0.73352 H 13 0.26648 0.00000 0.73250 0.00103 0.73352 C 14 -0.47935 1.99945 4.46445 0.01544 6.47935 H 15 0.26648 0.00000 0.73249 0.00103 0.73352 H 16 0.26648 0.00000 0.73250 0.00103 0.73352 H 17 0.26648 0.00000 0.73250 0.00103 0.73352 ======================================================================= * Total * 1.00000 9.99728 31.92254 0.08018 42.00000 Natural Population -------------------------------------------------------- Core 9.99728 ( 99.9728% of 10) Valence 31.92254 ( 99.7579% of 32) Natural Minimal Basis 41.91982 ( 99.8091% of 42) Natural Rydberg Basis 0.08018 ( 0.1909% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.22)2p( 4.06) C 2 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.80930 0.19070 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99726 ( 99.973% of 10) Valence Lewis 31.81204 ( 99.413% of 32) ================== ============================ Total Lewis 41.80930 ( 99.546% of 42) ----------------------------------------------------- Valence non-Lewis 0.14403 ( 0.343% of 42) Rydberg non-Lewis 0.04667 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.19070 ( 0.454% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98193) BD ( 1) N 1 - C 2 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 0.4914 0.0001 -0.0958 0.0000 -0.7064 -0.0001 -0.0018 -0.0136 0.0027 0.0046 0.0085 ( 33.79%) 0.5813* C 2 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 -0.5015 -0.0227 0.0978 0.0044 0.7209 0.0326 -0.0044 -0.0320 0.0062 0.0107 0.0199 2. (1.98193) BD ( 1) N 1 - C 6 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 0.6262 0.0001 0.5980 0.0001 0.0007 0.0000 -0.0147 0.0000 0.0000 -0.0007 0.0085 ( 33.79%) 0.5813* C 6 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 -0.6390 -0.0289 -0.6102 -0.0276 -0.0007 0.0000 -0.0346 0.0000 0.0000 -0.0016 0.0200 3. (1.98193) BD ( 1) N 1 - C 10 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 0.4898 0.0001 -0.0958 0.0000 0.7075 0.0001 -0.0018 0.0136 -0.0027 0.0045 0.0085 ( 33.79%) 0.5813* C 10 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 -0.4999 -0.0226 0.0978 0.0044 -0.7220 -0.0327 -0.0043 0.0320 -0.0063 0.0107 0.0200 4. (1.98194) BD ( 1) N 1 - C 14 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 -0.3551 -0.0001 0.7897 0.0001 -0.0004 0.0000 -0.0110 0.0000 0.0000 -0.0098 -0.0085 ( 33.79%) 0.5813* C 14 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 0.3624 0.0164 -0.8058 -0.0364 0.0004 0.0000 -0.0259 0.0000 0.0000 -0.0230 -0.0200 5. (1.99036) BD ( 1) C 2 - H 3 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.6129 0.0043 0.6012 -0.0145 0.0174 -0.0232 0.0192 0.0032 0.0030 -0.0017 -0.0110 ( 36.65%) 0.6054* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0176 -0.0138 0.0038 6. (1.99036) BD ( 1) C 2 - H 4 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.3441 0.0094 -0.7865 0.0118 0.0187 -0.0233 -0.0126 0.0018 -0.0041 -0.0145 -0.0110 ( 36.65%) 0.6054* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 0.0194 0.0037 7. (1.99036) BD ( 1) C 2 - H 5 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.5022 0.0255 0.0966 -0.0049 -0.6898 -0.0098 -0.0033 0.0193 -0.0037 0.0081 0.0069 ( 36.65%) 0.6054* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0091 -0.0017 0.0207 8. (1.99036) BD ( 1) C 6 - H 7 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.3705 0.0273 0.7746 0.0047 -0.0001 0.0000 0.0177 0.0000 0.0000 0.0089 0.0110 ( 36.65%) 0.6054* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 -0.0221 0.0000 9. (1.99036) BD ( 1) C 6 - H 8 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4756 -0.0113 0.1104 -0.0215 0.7064 -0.0134 -0.0043 -0.0162 0.0068 0.0038 0.0131 ( 36.65%) 0.6054* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0151 0.0009 -0.0169 10. (1.99036) BD ( 1) C 6 - H 9 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4744 -0.0113 0.1108 -0.0215 -0.7071 0.0134 -0.0043 0.0161 -0.0068 0.0038 0.0131 ( 36.65%) 0.6054* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0151 0.0009 0.0170 11. (1.99036) BD ( 1) C 10 - H 11 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.6140 0.0042 0.6001 -0.0145 -0.0170 0.0233 0.0192 -0.0032 -0.0030 -0.0016 -0.0110 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0176 -0.0138 -0.0038 12. (1.99036) BD ( 1) C 10 - H 12 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.5034 0.0254 0.0984 -0.0050 0.6887 0.0099 -0.0033 -0.0193 0.0038 0.0081 0.0068 ( 36.65%) 0.6054* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0092 -0.0018 -0.0207 13. (1.99036) BD ( 1) C 10 - H 13 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.3427 0.0094 -0.7872 0.0118 -0.0170 0.0233 -0.0126 -0.0018 0.0040 -0.0146 -0.0110 ( 36.65%) 0.6054* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0111 0.0194 -0.0038 14. (1.99036) BD ( 1) C 14 - H 15 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4808 0.0024 -0.0763 -0.0242 0.7074 -0.0134 -0.0004 -0.0175 -0.0002 -0.0057 -0.0131 ( 36.65%) 0.6054* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0136 0.0065 -0.0170 15. (1.99036) BD ( 1) C 14 - H 16 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4826 0.0024 -0.0762 -0.0242 -0.7061 0.0134 -0.0004 0.0176 0.0002 -0.0058 -0.0131 ( 36.65%) 0.6054* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0137 0.0065 0.0169 16. (1.99036) BD ( 1) C 14 - H 17 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.6348 -0.0235 0.5783 0.0146 0.0009 0.0000 0.0188 0.0000 0.0000 0.0060 -0.0110 ( 36.65%) 0.6054* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0131 -0.0185 0.0000 17. (1.99947) CR ( 1) N 1 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 18. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99945) CR ( 1) C 6 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. (1.99945) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 14 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. (0.00080) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0007 -0.0012 0.1918 0.9814 0.0000 0.0008 23. (0.00080) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.3267 -0.0019 0.0004 -0.8020 0.5000 24. (0.00061) RY*( 3) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0008 0.0000 -0.0037 -0.0107 -0.0192 -0.0612 0.0000 0.0007 -0.9240 -0.0002 -0.0011 -0.3767 -0.0005 25. (0.00061) RY*( 4) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0007 -0.0196 -0.0623 0.0007 0.9794 -0.1913 -0.0015 0.0010 26. (0.00061) RY*( 5) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0001 0.0000 0.0192 0.0616 -0.0037 -0.0108 0.0000 0.0000 0.1887 0.0002 0.0008 -0.4619 -0.8641 27. (0.00043) RY*( 6) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0006 0.0000 0.0000 0.0008 -0.0002 28. (0.00030) RY*( 7) N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9981 0.0007 0.0610 -0.0126 0.0002 0.0001 29. (0.00030) RY*( 8) N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9980 0.0000 -0.0011 0.0000 0.0000 -0.0215 0.0000 -0.0004 0.0245 0.0533 30. (0.00030) RY*( 9) N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0011 -0.0014 0.9981 0.0000 0.0000 -0.0546 0.0007 -0.0001 -0.0282 -0.0092 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00333) RY*( 1) C 2 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0002 0.0000 -0.0189 -0.7761 0.0000 0.0024 -0.0131 -0.5404 0.0097 -0.1472 -0.0032 0.0805 -0.2770 33. (0.00333) RY*( 2) C 2 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0003 0.0000 -0.0015 -0.0616 -0.0229 -0.9400 0.0021 0.0844 0.2363 -0.0161 -0.2000 0.0838 0.0433 34. (0.00151) RY*( 3) C 2 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 -0.0254 0.3399 0.0050 -0.0659 0.0365 -0.4881 -0.0145 -0.1064 0.0209 0.0355 0.0662 35. (0.00029) RY*( 4) C 2 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 0.0218 -0.4422 -0.0042 0.0862 -0.0313 0.6356 -0.0210 -0.1549 0.0302 0.0518 0.0964 36. (0.00002) RY*( 5) C 2 s( 0.07%)p79.77( 5.95%)d99.99( 93.97%) 37. (0.00002) RY*( 6) C 2 s( 4.26%)p 0.66( 2.79%)d21.80( 92.94%) 38. (0.00001) RY*( 7) C 2 s( 0.14%)p27.38( 3.81%)d99.99( 96.05%) 39. (0.00002) RY*( 8) C 2 s( 0.44%)p 3.05( 1.35%)d99.99( 98.21%) 40. (0.00002) RY*( 9) C 2 s( 1.92%)p 4.01( 7.68%)d47.19( 90.40%) 41. (0.00000) RY*(10) C 2 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 42. (0.00054) RY*( 1) H 3 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0439 0.0273 -0.0185 43. (0.00006) 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( 0.35%)p99.99( 99.65%) 46. (0.00054) RY*( 1) H 4 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0306 -0.0417 -0.0184 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.35%)p99.99( 99.65%) 50. (0.00054) RY*( 1) H 5 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0115 0.0021 -0.0536 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00004) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.35%)p99.99( 99.65%) 54. (0.00333) RY*( 1) C 6 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0004 0.0000 0.0159 0.6530 -0.0166 -0.6842 0.0000 0.0000 0.0307 -0.0001 -0.0001 0.3130 0.0780 55. (0.00333) RY*( 2) C 6 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 -0.0005 0.0230 0.9458 -0.0002 0.2874 0.1498 0.0000 0.0006 56. (0.00150) RY*( 3) C 6 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0151 0.0323 -0.4331 0.0309 -0.4130 0.0000 -0.0005 0.1148 0.0002 0.0002 0.0052 -0.0664 57. (0.00029) RY*( 4) C 6 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 -0.0278 0.5634 -0.0265 0.5381 0.0000 0.0006 0.1671 0.0002 0.0002 0.0076 -0.0967 58. (0.00002) RY*( 5) C 6 s( 5.23%)p 0.08( 0.44%)d18.04( 94.33%) 59. (0.00002) RY*( 6) C 6 s( 0.00%)p 1.00( 8.50%)d10.77( 91.50%) 60. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 2.06%)d47.44( 97.94%) 61. (0.00002) RY*( 8) C 6 s( 0.01%)p99.99( 9.87%)d99.99( 90.12%) 62. (0.00002) RY*( 9) C 6 s( 1.60%)p 0.45( 0.72%)d61.18( 97.68%) 63. (0.00000) RY*(10) C 6 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 64. (0.00054) RY*( 1) H 7 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0012 -0.0549 0.0000 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.35%)p99.99( 99.65%) 68. (0.00054) RY*( 1) H 8 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0408 -0.0109 0.0351 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.35%)p99.99( 99.65%) 72. (0.00054) RY*( 1) H 9 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0407 -0.0108 -0.0352 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.35%)p99.99( 99.65%) 76. (0.00333) RY*( 1) C 10 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0002 0.0000 -0.0190 -0.7774 0.0001 0.0023 0.0131 0.5387 0.0097 0.1484 0.0030 0.0802 -0.2765 77. (0.00333) RY*( 2) C 10 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0003 0.0000 -0.0015 -0.0614 -0.0229 -0.9400 -0.0021 -0.0846 0.2358 0.0161 0.2005 0.0839 0.0434 78. (0.00151) RY*( 3) C 10 s( 62.23%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 -0.0253 0.3388 0.0050 -0.0659 -0.0366 0.4889 -0.0146 0.1062 -0.0210 0.0353 0.0667 79. (0.00029) RY*( 4) C 10 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 0.0217 -0.4408 -0.0043 0.0862 0.0314 -0.6366 -0.0209 0.1546 -0.0303 0.0514 0.0970 80. (0.00002) RY*( 5) C 10 s( 0.07%)p79.75( 5.93%)d99.99( 94.00%) 81. (0.00002) RY*( 6) C 10 s( 4.25%)p 0.67( 2.83%)d21.88( 92.92%) 82. (0.00001) RY*( 7) C 10 s( 0.14%)p27.28( 3.84%)d99.99( 96.02%) 83. (0.00002) RY*( 8) C 10 s( 0.44%)p 3.08( 1.35%)d99.99( 98.22%) 84. (0.00002) RY*( 9) C 10 s( 1.94%)p 3.95( 7.65%)d46.65( 90.41%) 85. (0.00000) RY*(10) C 10 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 86. (0.00054) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0439 0.0272 0.0186 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.35%)p99.99( 99.65%) 90. (0.00054) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0116 0.0023 0.0536 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00004) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.35%)p99.99( 99.65%) 94. (0.00054) RY*( 1) H 13 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0305 -0.0417 0.0185 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.35%)p99.99( 99.65%) 98. (0.00333) RY*( 1) C 14 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0001 0.0000 0.0210 0.8626 0.0094 0.3879 0.0000 0.0000 -0.2402 -0.0001 -0.0001 0.2029 0.0780 99. (0.00333) RY*( 2) C 14 s( 0.00%)p 1.00( 89.51%)d 0.12( 10.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0230 0.9458 0.0001 0.2098 -0.2468 -0.0001 0.0005 100. (0.00151) RY*( 3) C 14 s( 62.23%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 0.0184 -0.2454 -0.0408 0.5458 0.0000 -0.0003 -0.0859 0.0000 -0.0001 -0.0763 -0.0664 101. (0.00029) RY*( 4) C 14 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 -0.0157 0.3195 0.0350 -0.7105 0.0000 0.0003 -0.1250 0.0001 -0.0001 -0.1111 -0.0965 102. (0.00002) RY*( 5) C 14 s( 2.71%)p 2.30( 6.23%)d33.63( 91.06%) 103. (0.00002) RY*( 6) C 14 s( 0.00%)p 1.00( 4.75%)d20.06( 95.25%) 104. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 105. (0.00002) RY*( 8) C 14 s( 2.40%)p 1.71( 4.10%)d39.03( 93.51%) 106. (0.00002) RY*( 9) C 14 s( 1.73%)p 0.41( 0.71%)d56.41( 97.56%) 107. (0.00000) RY*(10) C 14 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 108. (0.00054) RY*( 1) H 15 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0336 0.0255 -0.0352 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00004) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.35%)p99.99( 99.65%) 112. (0.00054) RY*( 1) H 16 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0337 0.0254 0.0351 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00004) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.35%)p99.99( 99.65%) 116. (0.00054) RY*( 1) H 17 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0218 0.0503 0.0000 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00004) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.35%)p99.99( 99.65%) 120. (0.01992) BD*( 1) N 1 - C 2 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 -0.4914 -0.0001 0.0958 0.0000 0.7064 0.0001 0.0018 0.0136 -0.0027 -0.0046 -0.0085 ( 66.21%) -0.8137* C 2 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 0.5015 0.0227 -0.0978 -0.0044 -0.7209 -0.0326 0.0044 0.0320 -0.0062 -0.0107 -0.0199 121. (0.01992) BD*( 1) N 1 - C 6 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 -0.6262 -0.0001 -0.5980 -0.0001 -0.0007 0.0000 0.0147 0.0000 0.0000 0.0007 -0.0085 ( 66.21%) -0.8137* C 6 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 0.6390 0.0289 0.6102 0.0276 0.0007 0.0000 0.0346 0.0000 0.0000 0.0016 -0.0200 122. (0.01992) BD*( 1) N 1 - C 10 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 -0.4898 -0.0001 0.0958 0.0000 -0.7075 -0.0001 0.0018 -0.0136 0.0027 -0.0045 -0.0085 ( 66.21%) -0.8137* C 10 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 0.4999 0.0226 -0.0978 -0.0044 0.7220 0.0327 0.0043 -0.0320 0.0063 -0.0107 -0.0200 123. (0.01992) BD*( 1) N 1 - C 14 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 0.3551 0.0001 -0.7897 -0.0001 0.0004 0.0000 0.0110 0.0000 0.0000 0.0098 0.0085 ( 66.21%) -0.8137* C 14 s( 21.61%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 -0.3624 -0.0164 0.8058 0.0364 -0.0004 0.0000 0.0259 0.0000 0.0000 0.0230 0.0200 124. (0.00536) BD*( 1) C 2 - H 3 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.6129 -0.0043 -0.6012 0.0145 -0.0174 0.0232 -0.0192 -0.0032 -0.0030 0.0017 0.0110 ( 63.35%) -0.7959* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0176 0.0138 -0.0038 125. (0.00536) BD*( 1) C 2 - H 4 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.3441 -0.0094 0.7865 -0.0118 -0.0187 0.0233 0.0126 -0.0018 0.0041 0.0145 0.0110 ( 63.35%) -0.7959* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 -0.0194 -0.0037 126. (0.00536) BD*( 1) C 2 - H 5 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.5022 -0.0255 -0.0966 0.0049 0.6898 0.0098 0.0033 -0.0193 0.0037 -0.0081 -0.0069 ( 63.35%) -0.7959* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0091 0.0017 -0.0207 127. (0.00536) BD*( 1) C 6 - H 7 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.3705 -0.0273 -0.7746 -0.0047 0.0001 0.0000 -0.0177 0.0000 0.0000 -0.0089 -0.0110 ( 63.35%) -0.7959* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 0.0221 0.0000 128. (0.00536) BD*( 1) C 6 - H 8 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4756 0.0113 -0.1104 0.0215 -0.7064 0.0134 0.0043 0.0162 -0.0068 -0.0038 -0.0131 ( 63.35%) -0.7959* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0151 -0.0009 0.0169 129. (0.00536) BD*( 1) C 6 - H 9 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4744 0.0113 -0.1108 0.0215 0.7071 -0.0134 0.0043 -0.0161 0.0068 -0.0038 -0.0131 ( 63.35%) -0.7959* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0151 -0.0009 -0.0170 130. (0.00536) BD*( 1) C 10 - H 11 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.6140 -0.0042 -0.6001 0.0145 0.0170 -0.0233 -0.0192 0.0032 0.0030 0.0016 0.0110 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0176 0.0138 0.0038 131. (0.00536) BD*( 1) C 10 - H 12 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.5034 -0.0254 -0.0984 0.0050 -0.6887 -0.0099 0.0033 0.0193 -0.0038 -0.0081 -0.0068 ( 63.35%) -0.7959* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0092 0.0018 0.0207 132. (0.00536) BD*( 1) C 10 - H 13 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.3427 -0.0094 0.7872 -0.0118 0.0170 -0.0233 0.0126 0.0018 -0.0040 0.0146 0.0110 ( 63.35%) -0.7959* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0111 -0.0194 0.0038 133. (0.00536) BD*( 1) C 14 - H 15 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4808 -0.0024 0.0763 0.0242 -0.7074 0.0134 0.0004 0.0175 0.0002 0.0057 0.0131 ( 63.35%) -0.7959* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0136 -0.0065 0.0170 134. (0.00536) BD*( 1) C 14 - H 16 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4826 -0.0024 0.0762 0.0242 0.7061 -0.0134 0.0004 -0.0176 -0.0002 0.0058 0.0131 ( 63.35%) -0.7959* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0137 -0.0065 -0.0169 135. (0.00536) BD*( 1) C 14 - H 17 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.6348 0.0235 -0.5783 -0.0146 -0.0009 0.0000 -0.0188 0.0000 0.0000 -0.0060 0.0110 ( 63.35%) -0.7959* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0131 0.0185 0.0000 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) N 1 - C 2 / 55. RY*( 2) C 6 1.07 1.64 0.038 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.40 1.64 0.043 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 1.07 1.64 0.038 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.28 1.24 0.036 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.28 1.24 0.036 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 0.56 1.64 0.027 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.87 1.64 0.034 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.56 1.64 0.027 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.87 1.64 0.034 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 1.43 1.64 0.043 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 1.40 1.64 0.043 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 1.07 1.64 0.038 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.07 1.64 0.038 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 1.25 1.64 0.041 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 1.43 1.64 0.043 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.25 1.64 0.041 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.28 1.24 0.036 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.82 15.40 0.101 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.82 15.40 0.101 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.82 15.40 0.101 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.82 15.40 0.101 18. CR ( 1) C 2 / 28. RY*( 7) N 1 0.64 11.03 0.075 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.74 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.74 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.74 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.74 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.74 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.74 0.067 20. CR ( 1) C 10 / 28. RY*( 7) N 1 0.64 11.03 0.075 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.74 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.74 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.74 0.067 21. CR ( 1) C 14 / 30. RY*( 9) N 1 0.79 11.03 0.084 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.74 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.74 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.74 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98193 -0.93542 76(v),128(v),131(v),134(v) 121(g),122(g),123(g),99(v) 55(v) 2. BD ( 1) N 1 - C 6 1.98193 -0.93542 98(v),124(v),130(v),135(v) 122(g),120(g),123(g),33(v) 77(v),32(v),76(v) 3. BD ( 1) N 1 - C 10 1.98193 -0.93542 32(v),129(v),126(v),133(v) 120(g),123(g),121(g),99(v) 55(v) 4. BD ( 1) N 1 - C 14 1.98194 -0.93542 54(v),125(v),127(v),132(v) 33(v),77(v),121(g),120(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99036 -0.71879 121(v) 6. BD ( 1) C 2 - H 4 1.99036 -0.71878 123(v) 7. BD ( 1) C 2 - H 5 1.99036 -0.71879 122(v) 8. BD ( 1) C 6 - H 7 1.99036 -0.71878 123(v) 9. BD ( 1) C 6 - H 8 1.99036 -0.71879 120(v) 10. BD ( 1) C 6 - H 9 1.99036 -0.71879 122(v) 11. BD ( 1) C 10 - H 11 1.99036 -0.71879 121(v) 12. BD ( 1) C 10 - H 12 1.99036 -0.71879 120(v) 13. BD ( 1) C 10 - H 13 1.99036 -0.71879 123(v) 14. BD ( 1) C 14 - H 15 1.99036 -0.71878 122(v) 15. BD ( 1) C 14 - H 16 1.99036 -0.71879 120(v) 16. BD ( 1) C 14 - H 17 1.99036 -0.71879 121(v) 17. CR ( 1) N 1 1.99947 -14.47059 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99945 -10.27822 28(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99945 -10.27822 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99945 -10.27822 28(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99945 -10.27821 30(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00080 1.74544 23. RY*( 2) N 1 0.00080 1.74544 24. RY*( 3) N 1 0.00061 2.20391 25. RY*( 4) N 1 0.00061 2.20392 26. RY*( 5) N 1 0.00061 2.20396 27. RY*( 6) N 1 0.00043 1.60281 28. RY*( 7) N 1 0.00030 0.75671 29. RY*( 8) N 1 0.00030 0.75673 30. RY*( 9) N 1 0.00030 0.75671 31. RY*( 10) N 1 0.00000 3.89523 32. RY*( 1) C 2 0.00333 0.70727 33. RY*( 2) C 2 0.00333 0.70726 34. RY*( 3) C 2 0.00151 0.92496 35. RY*( 4) C 2 0.00029 0.86176 36. RY*( 5) C 2 0.00002 2.18262 37. RY*( 6) C 2 0.00002 2.16006 38. RY*( 7) C 2 0.00001 1.86997 39. RY*( 8) C 2 0.00002 2.02148 40. RY*( 9) C 2 0.00002 2.06071 41. RY*( 10) C 2 0.00000 3.86035 42. RY*( 1) H 3 0.00054 0.46175 43. RY*( 2) H 3 0.00006 2.18880 44. RY*( 3) H 3 0.00005 2.18460 45. RY*( 4) H 3 0.00000 2.81238 46. RY*( 1) H 4 0.00054 0.46176 47. RY*( 2) H 4 0.00006 2.18892 48. RY*( 3) H 4 0.00005 2.18450 49. RY*( 4) H 4 0.00000 2.81236 50. RY*( 1) H 5 0.00054 0.46175 51. RY*( 2) H 5 0.00006 2.19121 52. RY*( 3) H 5 0.00004 2.18223 53. RY*( 4) H 5 0.00000 2.81234 54. RY*( 1) C 6 0.00333 0.70727 55. RY*( 2) C 6 0.00333 0.70732 56. RY*( 3) C 6 0.00150 0.92495 57. RY*( 4) C 6 0.00029 0.86174 58. RY*( 5) C 6 0.00002 2.14529 59. RY*( 6) C 6 0.00002 2.16903 60. RY*( 7) C 6 0.00001 1.90375 61. RY*( 8) C 6 0.00002 1.91502 62. RY*( 9) C 6 0.00002 2.16168 63. RY*( 10) C 6 0.00000 3.86040 64. RY*( 1) H 7 0.00054 0.46174 65. RY*( 2) H 7 0.00006 2.19121 66. RY*( 3) H 7 0.00004 2.18222 67. RY*( 4) H 7 0.00000 2.81234 68. RY*( 1) H 8 0.00054 0.46175 69. RY*( 2) H 8 0.00005 2.18762 70. RY*( 3) H 8 0.00005 2.18579 71. RY*( 4) H 8 0.00000 2.81238 72. RY*( 1) H 9 0.00054 0.46178 73. RY*( 2) H 9 0.00005 2.18768 74. RY*( 3) H 9 0.00005 2.18577 75. RY*( 4) H 9 0.00000 2.81236 76. RY*( 1) C 10 0.00333 0.70727 77. RY*( 2) C 10 0.00333 0.70726 78. RY*( 3) C 10 0.00151 0.92497 79. RY*( 4) C 10 0.00029 0.86176 80. RY*( 5) C 10 0.00002 2.18230 81. RY*( 6) C 10 0.00002 2.15955 82. RY*( 7) C 10 0.00001 1.86987 83. RY*( 8) C 10 0.00002 2.02244 84. RY*( 9) C 10 0.00002 2.06068 85. RY*( 10) C 10 0.00000 3.86034 86. RY*( 1) H 11 0.00054 0.46173 87. RY*( 2) H 11 0.00006 2.18889 88. RY*( 3) H 11 0.00005 2.18449 89. RY*( 4) H 11 0.00000 2.81239 90. RY*( 1) H 12 0.00054 0.46176 91. RY*( 2) H 12 0.00006 2.19121 92. RY*( 3) H 12 0.00004 2.18224 93. RY*( 4) H 12 0.00000 2.81234 94. RY*( 1) H 13 0.00054 0.46177 95. RY*( 2) H 13 0.00006 2.18887 96. RY*( 3) H 13 0.00005 2.18459 97. RY*( 4) H 13 0.00000 2.81234 98. RY*( 1) C 14 0.00333 0.70723 99. RY*( 2) C 14 0.00333 0.70724 100. RY*( 3) C 14 0.00151 0.92498 101. RY*( 4) C 14 0.00029 0.86177 102. RY*( 5) C 14 0.00002 2.11314 103. RY*( 6) C 14 0.00002 2.23280 104. RY*( 7) C 14 0.00001 1.84007 105. RY*( 8) C 14 0.00002 1.94797 106. RY*( 9) C 14 0.00002 2.16097 107. RY*( 10) C 14 0.00000 3.86029 108. RY*( 1) H 15 0.00054 0.46174 109. RY*( 2) H 15 0.00006 2.19120 110. RY*( 3) H 15 0.00004 2.18218 111. RY*( 4) H 15 0.00000 2.81238 112. RY*( 1) H 16 0.00054 0.46176 113. RY*( 2) H 16 0.00006 2.19121 114. RY*( 3) H 16 0.00004 2.18220 115. RY*( 4) H 16 0.00000 2.81237 116. RY*( 1) H 17 0.00054 0.46177 117. RY*( 2) H 17 0.00006 2.19121 118. RY*( 3) H 17 0.00004 2.18224 119. RY*( 4) H 17 0.00000 2.81234 120. BD*( 1) N 1 - C 2 0.01992 0.09650 121. BD*( 1) N 1 - C 6 0.01992 0.09650 122. BD*( 1) N 1 - C 10 0.01992 0.09650 123. BD*( 1) N 1 - C 14 0.01992 0.09650 124. BD*( 1) C 2 - H 3 0.00536 0.30606 125. BD*( 1) C 2 - H 4 0.00536 0.30606 126. BD*( 1) C 2 - H 5 0.00536 0.30606 127. BD*( 1) C 6 - H 7 0.00536 0.30607 128. BD*( 1) C 6 - H 8 0.00536 0.30607 129. BD*( 1) C 6 - H 9 0.00536 0.30606 130. BD*( 1) C 10 - H 11 0.00536 0.30606 131. BD*( 1) C 10 - H 12 0.00536 0.30606 132. BD*( 1) C 10 - H 13 0.00536 0.30606 133. BD*( 1) C 14 - H 15 0.00536 0.30606 134. BD*( 1) C 14 - H 16 0.00536 0.30606 135. BD*( 1) C 14 - H 17 0.00536 0.30605 ------------------------------- Total Lewis 41.80930 ( 99.5460%) Valence non-Lewis 0.14403 ( 0.3429%) Rydberg non-Lewis 0.04667 ( 0.1111%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\06-M ar-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[n(ch3 )4]+ optimisation\\1,1\N,0,0.62295082,0.57377048,0.\C,0,1.1129593,1.26 672874,-1.2002502\H,0,0.75470837,2.27497242,-1.20122894\H,0,2.18295753 ,1.2684098,-1.19927242\H,0,0.75788466,0.76120196,-2.0739004\C,0,1.1129 34,-0.81216475,0.\H,0,2.18293393,-0.81217743,-0.00039878\H,0,0.7565864 8,-1.31644793,0.87385063\H,0,0.75593585,-1.31667849,-0.87345189\C,0,1. 1129593,1.26672874,1.2002502\H,0,0.75653779,2.27562105,1.20010759\H,0, 0.75605359,0.76249436,2.07390116\H,0,2.18295926,1.26646879,1.20039297\ C,0,-0.84704918,0.5737886,0.\H,0,-1.20372174,0.06958692,-0.87376505\H, 0,-1.20372175,0.06919352,0.87353792\H,0,-1.20370361,1.58259857,0.00022 713\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.1744626\RMSD=7.660e-09 \Dipole=-0.0000387,0.000029,0.0000025\Quadrupole=-0.000025,-0.0000293, 0.0000544,-0.0000656,0.0000007,0.0000011\PG=C01 [X(C4H12N1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 13:31:46 2014.