Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 21.10.14\MOM_NCH34_ MOs.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; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.42314 0.50313 H 0.89327 1.92776 0.13451 H -0.89327 1.92776 0.13451 H 0. 1.41214 1.59323 C 1.23247 -0.71157 0.50313 H 1.22286 -1.73747 0.13451 H 2.11612 -0.19029 0.13451 H 1.22295 -0.70607 1.59323 C -1.23247 -0.71157 0.50313 H -2.11612 -0.19029 0.13451 H -1.22286 -1.73747 0.13451 H -1.22295 -0.70607 1.59323 C 0. 0. -1.5094 H -0.89326 0.51572 -1.86232 H 0.89326 0.51572 -1.86232 H 0. -1.03145 -1.86232 N 0. 0. 0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.503128 2 1 0 0.893268 1.927761 0.134514 3 1 0 -0.893268 1.927761 0.134514 4 1 0 0.000000 1.412138 1.593230 5 6 0 1.232473 -0.711568 0.503128 6 1 0 1.222856 -1.737473 0.134514 7 1 0 2.116124 -0.190288 0.134514 8 1 0 1.222947 -0.706069 1.593230 9 6 0 -1.232473 -0.711568 0.503128 10 1 0 -2.116124 -0.190288 0.134514 11 1 0 -1.222856 -1.737473 0.134514 12 1 0 -1.222947 -0.706069 1.593230 13 6 0 0.000000 0.000000 -1.509399 14 1 0 -0.893258 0.515723 -1.862321 15 1 0 0.893258 0.515723 -1.862321 16 1 0 0.000000 -1.031446 -1.862321 17 7 0 0.000000 0.000000 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090160 1.786535 0.000000 4 H 1.090158 1.786518 1.786518 0.000000 5 C 2.464946 2.686446 3.408916 2.686530 0.000000 6 H 3.408916 3.680023 4.232247 3.680119 1.090160 7 H 2.686446 2.445712 3.680023 3.028795 1.090160 8 H 2.686530 3.028795 3.680119 2.445895 1.090158 9 C 2.464946 3.408916 2.686446 2.686530 2.464946 10 H 2.686446 3.680023 2.445712 3.028795 3.408916 11 H 3.408916 4.232247 3.680023 3.680119 2.686446 12 H 2.686530 3.680119 3.028795 2.445895 2.686530 13 C 2.464870 2.686381 2.686381 3.408877 2.464870 14 H 2.686383 3.028676 2.445649 3.679987 3.408859 15 H 2.686383 2.445649 3.028676 3.679987 2.686383 16 H 3.408859 3.679970 3.679970 4.232249 2.686383 17 N 1.509442 2.128913 2.128913 2.128940 1.509442 6 7 8 9 10 6 H 0.000000 7 H 1.786535 0.000000 8 H 1.786518 1.786518 0.000000 9 C 2.686446 3.408916 2.686530 0.000000 10 H 3.680023 4.232247 3.680119 1.090160 0.000000 11 H 2.445712 3.680023 3.028795 1.090160 1.786535 12 H 3.028795 3.680119 2.445895 1.090158 1.786518 13 C 2.686381 2.686381 3.408877 2.464870 2.686381 14 H 3.679970 3.679970 4.232249 2.686383 2.445649 15 H 3.028676 2.445649 3.679987 3.408859 3.679970 16 H 2.445649 3.028676 3.679987 2.686383 3.028676 17 N 2.128913 2.128913 2.128940 1.509442 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686381 3.408877 0.000000 14 H 3.028676 3.679987 1.090153 0.000000 15 H 3.679970 4.232249 1.090153 1.786517 0.000000 16 H 2.445649 3.679987 1.090153 1.786517 1.786517 17 N 2.128913 2.128940 1.509440 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.503128 2 1 0 0.893268 1.927761 0.134514 3 1 0 -0.893268 1.927761 0.134514 4 1 0 0.000000 1.412138 1.593230 5 6 0 1.232473 -0.711568 0.503128 6 1 0 1.222856 -1.737473 0.134514 7 1 0 2.116124 -0.190288 0.134514 8 1 0 1.222947 -0.706069 1.593230 9 6 0 -1.232473 -0.711568 0.503128 10 1 0 -2.116124 -0.190288 0.134514 11 1 0 -1.222856 -1.737473 0.134514 12 1 0 -1.222947 -0.706069 1.593230 13 6 0 0.000000 0.000000 -1.509399 14 1 0 -0.893258 0.515723 -1.862321 15 1 0 0.893258 0.515723 -1.862321 16 1 0 0.000000 -1.031446 -1.862321 17 7 0 0.000000 0.000000 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174477 4.6174477 4.6172569 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.0892870401 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.73D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. 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) = -214.181267790 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44843 0.44843 0.44844 Alpha virt. eigenvalues -- 0.54826 0.54827 0.54827 0.62478 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27493 1.27500 1.30284 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61878 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63903 1.63903 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82225 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86859 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91320 1.91321 1.92363 1.92363 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10501 2.21821 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47237 2.47841 2.47841 2.47841 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03764 3.20525 3.20525 3.20525 3.23328 Alpha virt. eigenvalues -- 3.23329 3.23329 3.32452 3.32452 3.96325 Alpha virt. eigenvalues -- 4.31129 4.33174 4.33174 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.00000 0.81083 -0.37142 0.43659 2 2S -0.00003 0.00000 0.04105 -0.01866 0.02132 3 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 4 2PY -0.00025 0.00000 -0.00072 0.00026 -0.00031 5 2PZ -0.00009 0.00000 -0.00020 0.00024 -0.00008 6 3S -0.00017 0.00000 -0.01414 0.00591 -0.00453 7 3PX 0.00000 0.00158 0.00000 0.00000 0.00000 8 3PY 0.00006 0.00000 0.00163 0.00003 -0.00029 9 3PZ 0.00002 0.00000 0.00002 -0.00154 -0.00039 10 4XX 0.00001 0.00000 -0.00712 0.00326 -0.00405 11 4YY 0.00024 0.00000 -0.00729 0.00329 -0.00404 12 4ZZ 0.00004 0.00000 -0.00709 0.00340 -0.00403 13 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00009 0.00000 -0.00004 0.00010 0.00002 16 2 H 1S -0.00002 -0.00014 -0.00001 -0.00005 -0.00016 17 2S -0.00004 -0.00071 0.00197 -0.00131 0.00085 18 3PX 0.00001 -0.00003 0.00016 -0.00002 0.00005 19 3PY 0.00005 0.00004 0.00000 -0.00002 0.00004 20 3PZ 0.00001 -0.00003 -0.00006 0.00011 0.00000 21 3 H 1S -0.00002 0.00014 -0.00001 -0.00005 -0.00016 22 2S -0.00004 0.00071 0.00197 -0.00131 0.00085 23 3PX -0.00001 -0.00003 -0.00016 0.00002 -0.00005 24 3PY 0.00005 -0.00004 0.00000 -0.00002 0.00004 25 3PZ 0.00001 0.00003 -0.00006 0.00011 0.00000 26 4 H 1S -0.00002 0.00000 0.00007 0.00017 -0.00012 27 2S -0.00004 0.00000 0.00239 -0.00016 0.00106 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00000 -0.00009 0.00000 0.00001 30 3PZ 0.00003 0.00000 0.00014 -0.00007 0.00005 31 5 C 1S 0.00000 0.70220 -0.40542 -0.37142 0.43659 32 2S -0.00003 0.03555 -0.02053 -0.01866 0.02132 33 2PX -0.00022 -0.00058 0.00024 0.00022 -0.00027 34 2PY 0.00013 0.00024 -0.00030 -0.00013 0.00015 35 2PZ -0.00009 -0.00017 0.00010 0.00024 -0.00008 36 3S -0.00017 -0.01225 0.00707 0.00591 -0.00453 37 3PX 0.00005 0.00162 -0.00002 0.00003 -0.00025 38 3PY -0.00003 -0.00002 0.00159 -0.00002 0.00015 39 3PZ 0.00002 0.00002 -0.00001 -0.00154 -0.00039 40 4XX 0.00018 -0.00633 0.00354 0.00328 -0.00404 41 4YY 0.00007 -0.00615 0.00367 0.00327 -0.00405 42 4ZZ 0.00004 -0.00614 0.00355 0.00340 -0.00403 43 4XY -0.00012 0.00004 -0.00010 -0.00002 -0.00001 44 4XZ 0.00008 -0.00003 0.00002 0.00009 0.00002 45 4YZ -0.00005 0.00002 -0.00001 -0.00005 -0.00001 46 6 H 1S -0.00002 0.00006 0.00013 -0.00005 -0.00016 47 2S -0.00004 0.00207 -0.00037 -0.00131 0.00085 48 3PX 0.00004 -0.00009 0.00000 -0.00001 0.00001 49 3PY -0.00004 -0.00012 0.00006 0.00002 -0.00006 50 3PZ 0.00001 -0.00003 0.00006 0.00011 0.00000 51 7 H 1S -0.00002 -0.00008 -0.00012 -0.00005 -0.00016 52 2S -0.00004 0.00135 -0.00160 -0.00131 0.00085 53 3PX 0.00005 0.00007 -0.00002 -0.00003 0.00006 54 3PY -0.00001 0.00010 -0.00010 0.00000 0.00002 55 3PZ 0.00001 -0.00007 0.00000 0.00011 0.00000 56 8 H 1S -0.00002 0.00006 -0.00004 0.00017 -0.00012 57 2S -0.00004 0.00207 -0.00119 -0.00016 0.00106 58 3PX 0.00004 -0.00009 -0.00001 0.00000 0.00001 59 3PY -0.00002 -0.00001 -0.00010 0.00000 -0.00001 60 3PZ 0.00003 0.00012 -0.00007 -0.00007 0.00005 61 9 C 1S 0.00000 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-0.00799 42 4ZZ -0.00681 43 4XY 0.00975 44 4XZ 0.00579 45 4YZ 0.00436 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00166 49 3PY 0.00753 50 3PZ 0.00268 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00612 54 3PY 0.00306 55 3PZ 0.00268 56 8 H 1S 0.52577 57 2S 0.28073 58 3PX 0.00166 59 3PY 0.00208 60 3PZ 0.00813 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.62786 64 2PY 0.71999 65 2PZ 0.74303 66 3S 0.60781 67 3PX 0.18950 68 3PY 0.29704 69 3PZ 0.32394 70 4XX -0.00552 71 4YY -0.00799 72 4ZZ -0.00681 73 4XY 0.00975 74 4XZ 0.00579 75 4YZ 0.00436 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00612 79 3PY 0.00306 80 3PZ 0.00268 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00166 84 3PY 0.00753 85 3PZ 0.00268 86 12 H 1S 0.52577 87 2S 0.28073 88 3PX 0.00166 89 3PY 0.00208 90 3PZ 0.00813 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.76606 94 2PY 0.76606 95 2PZ 0.55877 96 3S 0.60778 97 3PX 0.35080 98 3PY 0.35080 99 3PZ 0.10884 100 4XX -0.00847 101 4YY -0.00847 102 4ZZ -0.00086 103 4XY 0.00639 104 4XZ 0.00551 105 4YZ 0.00551 106 14 H 1S 0.52578 107 2S 0.28074 108 3PX 0.00600 109 3PY 0.00353 110 3PZ 0.00234 111 15 H 1S 0.52578 112 2S 0.28074 113 3PX 0.00600 114 3PY 0.00353 115 3PZ 0.00234 116 16 H 1S 0.52578 117 2S 0.28074 118 3PX 0.00229 119 3PY 0.00724 120 3PZ 0.00234 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82472 126 3S 0.88669 127 3PX 0.41424 128 3PY 0.41424 129 3PZ 0.41421 130 4XX -0.00284 131 4YY -0.00284 132 4ZZ -0.00209 133 4XY 0.01094 134 4XZ 0.00945 135 4YZ 0.00945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928684 0.390122 0.390122 0.390123 -0.045911 0.003862 2 H 0.390122 0.499900 -0.023035 -0.023036 -0.002990 0.000010 3 H 0.390122 -0.023035 0.499900 -0.023036 0.003862 -0.000192 4 H 0.390123 -0.023036 -0.023036 0.499892 -0.002988 0.000010 5 C -0.045911 -0.002990 0.003862 -0.002988 4.928684 0.390122 6 H 0.003862 0.000010 -0.000192 0.000010 0.390122 0.499900 7 H -0.002990 0.003156 0.000010 -0.000389 0.390122 -0.023035 8 H -0.002988 -0.000389 0.000010 0.003155 0.390123 -0.023036 9 C -0.045911 0.003862 -0.002990 -0.002988 -0.045911 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 0.003156 12 H -0.002988 0.000010 -0.000389 0.003155 -0.002988 -0.000389 13 C -0.045917 -0.002990 -0.002990 0.003862 -0.045917 -0.002990 14 H -0.002989 -0.000389 0.003156 0.000010 0.003862 0.000010 15 H -0.002989 0.003156 -0.000389 0.000010 -0.002989 -0.000389 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 0.003156 17 N 0.240696 -0.028843 -0.028843 -0.028843 0.240696 -0.028843 7 8 9 10 11 12 1 C -0.002990 -0.002988 -0.045911 -0.002990 0.003862 -0.002988 2 H 0.003156 -0.000389 0.003862 0.000010 -0.000192 0.000010 3 H 0.000010 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H -0.000389 0.003155 -0.002988 -0.000389 0.000010 0.003155 5 C 0.390122 0.390123 -0.045911 0.003862 -0.002990 -0.002988 6 H -0.023035 -0.023036 -0.002990 0.000010 0.003156 -0.000389 7 H 0.499900 -0.023036 0.003862 -0.000192 0.000010 0.000010 8 H -0.023036 0.499892 -0.002988 0.000010 -0.000389 0.003155 9 C 0.003862 -0.002988 4.928684 0.390122 0.390122 0.390123 10 H -0.000192 0.000010 0.390122 0.499900 -0.023035 -0.023036 11 H 0.000010 -0.000389 0.390122 -0.023035 0.499900 -0.023036 12 H 0.000010 0.003155 0.390123 -0.023036 -0.023036 0.499892 13 C -0.002990 0.003862 -0.045917 -0.002990 -0.002990 0.003862 14 H 0.000010 -0.000192 -0.002989 0.003156 -0.000389 0.000010 15 H 0.003156 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H -0.000389 0.000010 -0.002989 -0.000389 0.003156 0.000010 17 N -0.028843 -0.028843 0.240696 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045917 -0.002989 -0.002989 0.003862 0.240696 2 H -0.002990 -0.000389 0.003156 0.000010 -0.028843 3 H -0.002990 0.003156 -0.000389 0.000010 -0.028843 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028843 5 C -0.045917 0.003862 -0.002989 -0.002989 0.240696 6 H -0.002990 0.000010 -0.000389 0.003156 -0.028843 7 H -0.002990 0.000010 0.003156 -0.000389 -0.028843 8 H 0.003862 -0.000192 0.000010 0.000010 -0.028843 9 C -0.045917 -0.002989 0.003862 -0.002989 0.240696 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028843 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028843 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028843 13 C 4.928684 0.390125 0.390125 0.390125 0.240655 14 H 0.390125 0.499907 -0.023036 -0.023036 -0.028846 15 H 0.390125 -0.023036 0.499907 -0.023036 -0.028846 16 H 0.390125 -0.023036 -0.023036 0.499907 -0.028846 17 N 0.240655 -0.028846 -0.028846 -0.028846 6.780319 Mulliken charges: 1 1 C -0.195659 2 H 0.181628 3 H 0.181628 4 H 0.181634 5 C -0.195659 6 H 0.181628 7 H 0.181628 8 H 0.181634 9 C -0.195659 10 H 0.181628 11 H 0.181628 12 H 0.181634 13 C -0.195608 14 H 0.181619 15 H 0.181619 16 H 0.181619 17 N -0.396939 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349230 5 C 0.349230 9 C 0.349230 13 C 0.349249 17 N -0.396939 Electronic spatial extent (au): = 447.1237 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0002 ZZ= -0.0004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8048 ZZZ= -1.1367 XYY= 0.0000 XXY= -0.8048 XXZ= 0.5693 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5693 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5261 YYYY= -171.5261 ZZZZ= -168.3255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.5122 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1754 XXZZ= -60.3632 YYZZ= -60.3632 XXYZ= -4.5122 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130892870401D+02 E-N=-9.116393275314D+02 KE= 2.120121522257D+02 Symmetry A' KE= 1.658232777431D+02 Symmetry A" KE= 4.618887448260D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648793 21.960532 2 (E)--O -10.414343 15.884878 3 (E)--O -10.414343 15.884878 4 (A1)--O -10.414339 15.884750 5 (A1)--O -10.414322 15.881074 6 (A1)--O -1.196444 1.779442 7 (E)--O -0.925559 1.425101 8 (E)--O -0.925559 1.425101 9 (A1)--O -0.925549 1.425115 10 (A1)--O -0.807459 1.477499 11 (E)--O -0.698958 1.209824 12 (E)--O -0.698958 1.209824 13 (A1)--O -0.698951 1.209844 14 (E)--O -0.622472 1.005204 15 (E)--O -0.622472 1.005204 16 (A2)--O -0.580353 1.123501 17 (E)--O -0.580347 1.123509 18 (E)--O -0.580347 1.123509 19 (E)--O -0.579344 1.322420 20 (E)--O -0.579344 1.322420 21 (A1)--O -0.579334 1.322448 22 (A1)--V -0.133016 1.097760 23 (A1)--V -0.068629 1.894026 24 (E)--V -0.066629 1.237172 25 (E)--V -0.066629 1.237172 26 (A1)--V -0.066621 1.237310 27 (E)--V -0.026306 1.422695 28 (E)--V -0.026306 1.422695 29 (A1)--V -0.026304 1.422679 30 (E)--V -0.011618 0.925559 31 (E)--V -0.011618 0.925559 32 (E)--V -0.004259 1.250843 33 (E)--V -0.004259 1.250843 34 (A1)--V -0.004257 1.250780 35 (A2)--V 0.038870 1.082406 36 (E)--V 0.038874 1.082414 37 (E)--V 0.038874 1.082414 38 (A1)--V 0.291646 1.860642 39 (E)--V 0.291652 1.860716 40 (E)--V 0.291652 1.860716 41 (E)--V 0.296791 1.612219 42 (E)--V 0.296791 1.612219 43 (A1)--V 0.371313 2.561931 44 (E)--V 0.448434 1.799404 45 (E)--V 0.448434 1.799404 46 (A1)--V 0.448436 1.799420 47 (A1)--V 0.548264 2.690167 48 (E)--V 0.548268 2.690197 49 (E)--V 0.548268 2.690197 50 (A2)--V 0.624783 2.184377 51 (E)--V 0.624806 2.184616 52 (E)--V 0.624806 2.184616 53 (A2)--V 0.678514 2.039158 54 (E)--V 0.678523 2.038945 55 (E)--V 0.678523 2.038945 56 (A1)--V 0.679682 2.465488 57 (A1)--V 0.730021 2.008308 58 (A1)--V 0.731190 2.542654 59 (E)--V 0.731192 2.542716 60 (E)--V 0.731192 2.542716 61 (E)--V 0.738264 2.409679 62 (E)--V 0.738264 2.409679 63 (E)--V 0.779164 2.515052 64 (E)--V 0.779164 2.515052 65 (A1)--V 0.779173 2.515039 66 (E)--V 1.035896 2.366836 67 (E)--V 1.035896 2.366836 68 (E)--V 1.274934 2.475869 69 (E)--V 1.274934 2.475869 70 (A1)--V 1.274999 2.475921 71 (A2)--V 1.302842 2.559933 72 (E)--V 1.302851 2.559936 73 (E)--V 1.302851 2.559936 74 (A1)--V 1.588210 3.270662 75 (A1)--V 1.618780 3.118330 76 (E)--V 1.618790 3.118422 77 (E)--V 1.618790 3.118422 78 (E)--V 1.639033 2.948494 79 (E)--V 1.639033 2.948494 80 (A1)--V 1.692771 3.372544 81 (E)--V 1.692778 3.372530 82 (E)--V 1.692778 3.372530 83 (A2)--V 1.822255 2.892494 84 (E)--V 1.822264 2.892466 85 (E)--V 1.822264 2.892466 86 (A2)--V 1.836596 2.834260 87 (A1)--V 1.868561 3.234736 88 (E)--V 1.868593 3.234796 89 (E)--V 1.868593 3.234796 90 (A1)--V 1.905981 3.698709 91 (E)--V 1.913201 3.202543 92 (E)--V 1.913201 3.202543 93 (A2)--V 1.913209 3.202518 94 (E)--V 1.923632 3.138788 95 (E)--V 1.923632 3.138788 96 (E)--V 2.104983 3.465558 97 (E)--V 2.104983 3.465558 98 (A1)--V 2.105005 3.465573 99 (A2)--V 2.218215 3.347346 100 (E)--V 2.218225 3.347361 101 (E)--V 2.218225 3.347361 102 (E)--V 2.407226 3.679688 103 (E)--V 2.407226 3.679688 104 (E)--V 2.441413 3.627821 105 (E)--V 2.441413 3.627821 106 (A1)--V 2.441418 3.627819 107 (A1)--V 2.472370 3.568682 108 (A1)--V 2.478413 3.769285 109 (E)--V 2.478414 3.769252 110 (E)--V 2.478414 3.769252 111 (E)--V 2.664095 3.788465 112 (E)--V 2.664095 3.788465 113 (A2)--V 2.664102 3.788471 114 (E)--V 2.712668 4.020599 115 (E)--V 2.712668 4.020599 116 (A1)--V 2.752743 4.201742 117 (E)--V 2.752770 4.201788 118 (E)--V 2.752770 4.201788 119 (A1)--V 2.959858 4.909543 120 (E)--V 3.037628 4.951399 121 (E)--V 3.037628 4.951399 122 (A1)--V 3.037642 4.951443 123 (A2)--V 3.205248 5.056666 124 (E)--V 3.205255 5.056682 125 (E)--V 3.205255 5.056682 126 (A1)--V 3.233279 5.099092 127 (E)--V 3.233288 5.099106 128 (E)--V 3.233288 5.099106 129 (E)--V 3.324517 5.147188 130 (E)--V 3.324517 5.147188 131 (A1)--V 3.963252 10.541091 132 (A1)--V 4.311289 10.095444 133 (E)--V 4.331745 10.115383 134 (E)--V 4.331745 10.115383 135 (A1)--V 4.331746 10.115400 Total kinetic energy from orbitals= 2.120121522257D+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 ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13159 5 C 1 px Val( 2p) 1.28775 -0.30151 6 C 1 px Ryd( 3p) 0.00307 0.52477 7 C 1 py Val( 2p) 0.83529 -0.26642 8 C 1 py Ryd( 3p) 0.00324 0.41180 9 C 1 pz Val( 2p) 1.23122 -0.29713 10 C 1 pz Ryd( 3p) 0.00309 0.51068 11 C 1 dxy Ryd( 3d) 0.00067 2.16001 12 C 1 dxz Ryd( 3d) 0.00044 2.02741 13 C 1 dyz Ryd( 3d) 0.00060 1.94885 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.05699 15 C 1 dz2 Ryd( 3d) 0.00101 2.31047 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00026 2.61065 19 H 2 py Ryd( 2p) 0.00016 2.26057 20 H 2 pz Ryd( 2p) 0.00008 2.23135 21 H 3 S Val( 1S) 0.72994 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00026 2.61065 24 H 3 py Ryd( 2p) 0.00016 2.26057 25 H 3 pz Ryd( 2p) 0.00008 2.23135 26 H 4 S Val( 1S) 0.72994 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00006 2.17031 29 H 4 py Ryd( 2p) 0.00005 2.09968 30 H 4 pz Ryd( 2p) 0.00039 2.83259 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13159 35 C 5 px Val( 2p) 0.94841 -0.27519 36 C 5 px Ryd( 3p) 0.00319 0.44005 37 C 5 py Val( 2p) 1.17464 -0.29274 38 C 5 py Ryd( 3p) 0.00311 0.49653 39 C 5 pz Val( 2p) 1.23122 -0.29713 40 C 5 pz Ryd( 3p) 0.00309 0.51068 41 C 5 dxy Ryd( 3d) 0.00095 2.08274 42 C 5 dxz Ryd( 3d) 0.00056 1.96849 43 C 5 dyz Ryd( 3d) 0.00048 2.00777 44 C 5 dx2y2 Ryd( 3d) 0.00076 2.13425 45 C 5 dz2 Ryd( 3d) 0.00101 2.31047 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00005 2.11733 49 H 6 py Ryd( 2p) 0.00037 2.75389 50 H 6 pz Ryd( 2p) 0.00008 2.23135 51 H 7 S Val( 1S) 0.72994 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00032 2.57885 54 H 7 py Ryd( 2p) 0.00010 2.29237 55 H 7 pz Ryd( 2p) 0.00008 2.23135 56 H 8 S Val( 1S) 0.72994 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47454 58 H 8 px Ryd( 2p) 0.00005 2.11734 59 H 8 py Ryd( 2p) 0.00006 2.15265 60 H 8 pz Ryd( 2p) 0.00039 2.83259 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13159 65 C 9 px Val( 2p) 0.94841 -0.27519 66 C 9 px Ryd( 3p) 0.00319 0.44005 67 C 9 py Val( 2p) 1.17464 -0.29274 68 C 9 py Ryd( 3p) 0.00311 0.49653 69 C 9 pz Val( 2p) 1.23122 -0.29713 70 C 9 pz Ryd( 3p) 0.00309 0.51068 71 C 9 dxy Ryd( 3d) 0.00095 2.08274 72 C 9 dxz Ryd( 3d) 0.00056 1.96849 73 C 9 dyz Ryd( 3d) 0.00048 2.00777 74 C 9 dx2y2 Ryd( 3d) 0.00076 2.13425 75 C 9 dz2 Ryd( 3d) 0.00101 2.31047 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00032 2.57885 79 H 10 py Ryd( 2p) 0.00010 2.29237 80 H 10 pz Ryd( 2p) 0.00008 2.23135 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00005 2.11733 84 H 11 py Ryd( 2p) 0.00037 2.75389 85 H 11 pz Ryd( 2p) 0.00008 2.23135 86 H 12 S Val( 1S) 0.72994 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00005 2.11734 89 H 12 py Ryd( 2p) 0.00006 2.15265 90 H 12 pz Ryd( 2p) 0.00039 2.83259 91 C 13 S Cor( 1S) 1.99947 -10.29164 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10850 94 C 13 S Ryd( 4S) 0.00001 4.13160 95 C 13 px Val( 2p) 1.28775 -0.30151 96 C 13 px Ryd( 3p) 0.00307 0.52480 97 C 13 py Val( 2p) 1.28775 -0.30151 98 C 13 py Ryd( 3p) 0.00307 0.52480 99 C 13 pz Val( 2p) 0.77875 -0.26203 100 C 13 pz Ryd( 3p) 0.00326 0.39771 101 C 13 dxy Ryd( 3d) 0.00070 2.18704 102 C 13 dxz Ryd( 3d) 0.00041 2.00040 103 C 13 dyz Ryd( 3d) 0.00041 2.00040 104 C 13 dx2y2 Ryd( 3d) 0.00070 2.18704 105 C 13 dz2 Ryd( 3d) 0.00155 2.12890 106 H 14 S Val( 1S) 0.72994 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00026 2.61066 109 H 14 py Ryd( 2p) 0.00012 2.31710 110 H 14 pz Ryd( 2p) 0.00012 2.17484 111 H 15 S Val( 1S) 0.72994 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00026 2.61066 114 H 15 py Ryd( 2p) 0.00012 2.31710 115 H 15 pz Ryd( 2p) 0.00012 2.17484 116 H 16 S Val( 1S) 0.72994 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00006 2.17031 119 H 16 py Ryd( 2p) 0.00033 2.75745 120 H 16 pz Ryd( 2p) 0.00012 2.17484 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25380 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57289 124 N 17 S Ryd( 4S) 0.00000 3.84413 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77529 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77529 129 N 17 pz Val( 2p) 1.34529 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77528 131 N 17 dxy Ryd( 3d) 0.00094 1.99851 132 N 17 dxz Ryd( 3d) 0.00082 1.85560 133 N 17 dyz Ryd( 3d) 0.00082 1.85560 134 N 17 dx2y2 Ryd( 3d) 0.00094 1.99851 135 N 17 dz2 Ryd( 3d) 0.00106 2.14134 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 -0.48341 1.99947 4.46945 0.01450 6.48341 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 -0.48341 1.99947 4.46945 0.01450 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48339 1.99947 4.46943 0.01450 6.48339 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 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 -0.29507 1.99950 5.28966 0.00591 7.29507 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 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 0.7068 -0.0125 0.3829 0.0184 -0.2975 0.0142 0.0121 -0.0129 -0.0059 0.0118 -0.0060 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0138 0.0059 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 -0.7068 0.0125 0.3829 0.0184 -0.2975 0.0142 -0.0121 0.0129 -0.0059 0.0118 -0.0060 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0138 0.0059 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 0.0000 0.0000 -0.0251 0.0256 0.8567 -0.0063 0.0000 0.0000 -0.0050 0.0001 0.0223 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0037 -0.0227 4. (1.98452) 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 0.4552 -0.0237 0.0026 0.0000 0.0000 -0.8376 -0.0356 -0.2961 -0.0126 0.0000 0.0000 0.0221 -0.0313 -0.0135 ( 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 0.0000 0.0000 0.8163 -0.0001 0.2886 0.0000 0.0000 0.0000 0.0097 -0.0137 -0.0059 5. (1.99118) 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 0.0218 -0.0222 0.8035 -0.0016 0.2975 -0.0142 -0.0042 -0.0013 -0.0141 0.0164 0.0060 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0032 -0.0221 -0.0059 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 0.6850 0.0097 0.4206 -0.0200 -0.2975 0.0142 0.0163 -0.0115 -0.0082 0.0046 -0.0060 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0207 -0.0083 0.0059 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 -0.0218 0.0222 0.0126 -0.0128 0.8567 -0.0063 0.0001 -0.0044 0.0025 -0.0001 0.0223 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0032 0.0018 -0.0227 8. (1.98452) 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 0.4552 -0.0237 0.0026 -0.7254 -0.0308 0.4188 0.0178 -0.2961 -0.0126 -0.0271 0.0191 -0.0110 0.0156 -0.0135 ( 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 0.7070 -0.0001 -0.4082 0.0001 0.2886 0.0000 -0.0119 0.0084 -0.0048 0.0069 -0.0059 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 -0.6850 -0.0097 0.4206 -0.0200 -0.2975 0.0142 -0.0163 0.0115 -0.0082 0.0046 -0.0060 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0207 -0.0083 0.0059 10. (1.99118) 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 -0.0218 0.0222 0.8035 -0.0016 0.2975 -0.0142 0.0042 0.0013 -0.0141 0.0164 0.0060 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0032 -0.0221 -0.0059 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 0.0218 -0.0222 0.0126 -0.0128 0.8567 -0.0063 -0.0001 0.0044 0.0025 -0.0001 0.0223 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0032 0.0018 -0.0227 12. (1.98452) 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 -0.4552 0.0237 -0.0026 -0.7254 -0.0308 -0.4188 -0.0178 0.2961 0.0126 -0.0271 0.0191 0.0110 -0.0156 0.0135 ( 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 0.7070 -0.0001 0.4082 -0.0001 -0.2886 0.0000 -0.0119 0.0084 0.0048 -0.0069 0.0059 13. (1.99118) 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 -0.7068 0.0125 0.4081 -0.0072 -0.2618 -0.0221 -0.0162 0.0072 -0.0041 0.0093 -0.0103 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0101 0.0110 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 0.7068 -0.0125 0.4081 -0.0072 -0.2618 -0.0221 0.0162 -0.0072 -0.0041 0.0093 -0.0103 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0101 0.0110 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 0.0000 0.0000 0.8161 -0.0144 0.2618 0.0221 0.0000 0.0000 -0.0083 0.0187 0.0103 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 -0.0202 -0.0110 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.8884 -0.0377 0.0000 0.0000 0.0000 0.0000 -0.0406 ( 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 0.0000 0.0000 0.0000 0.0000 0.8659 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0178 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 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 -0.0001 0.0000 0.0001 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 -0.0001 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 -0.0003 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 0.0000 0.0000 0.0219 0.9491 0.0000 0.0000 0.0000 0.0000 -0.3138 -0.0177 0.0000 0.0000 0.0000 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.3163 0.0206 0.8948 0.0000 0.0000 -0.2071 -0.0460 -0.2320 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 0.0071 0.0000 0.0000 -0.0413 0.5727 -0.0146 0.2024 0.0000 0.0000 0.0716 -0.1012 -0.0439 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0000 0.0000 0.0319 -0.7324 0.0113 -0.2589 0.0000 0.0000 0.0887 -0.1254 -0.0543 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 28. (0.00002) RY*( 7) C 1 s( 1.64%)p 2.78( 4.57%)d57.18( 93.79%) 29. (0.00002) RY*( 8) C 1 s( 3.37%)p 0.13( 0.44%)d28.54( 96.19%) 30. (0.00001) RY*( 9) C 1 s( 0.63%)p 8.35( 5.25%)d99.99( 94.12%) 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 0.0351 0.0277 -0.0117 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 -0.0351 0.0277 -0.0117 37. (0.00005) 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 0.0000 0.0074 0.0456 41. (0.00006) 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 0.0000 0.0000 0.0110 0.4760 0.0189 0.8210 -0.0001 -0.0049 -0.1567 -0.0079 -0.0159 -0.2719 0.0013 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.2713 0.0037 0.1627 0.0206 0.8948 -0.0407 -0.1794 0.1035 0.0215 -0.2320 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0357 0.4960 0.0206 -0.2863 -0.0146 0.2024 -0.0877 0.0620 -0.0358 0.0506 -0.0439 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 0.1910 0.0276 -0.6343 -0.0159 0.3662 0.0113 -0.2589 -0.1086 0.0768 -0.0443 0.0627 -0.0543 48. (0.00001) RY*( 5) C 5 s( 2.53%)p 1.14( 2.88%)d37.39( 94.59%) 49. (0.00001) RY*( 6) C 5 s( 1.20%)p 2.94( 3.52%)d79.54( 95.28%) 50. (0.00001) RY*( 7) C 5 s( 0.37%)p 3.08( 1.15%)d99.99( 98.48%) 51. (0.00001) RY*( 8) C 5 s( 0.88%)p 8.43( 7.39%)d99.99( 91.74%) 52. (0.00001) RY*( 9) C 5 s( 0.66%)p 7.92( 5.26%)d99.99( 94.07%) 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 0.0064 -0.0442 -0.0117 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 0.0415 0.0166 -0.0117 59. (0.00005) 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 0.0064 -0.0037 0.0456 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 0.0000 0.0000 -0.0110 -0.4760 0.0189 0.8210 -0.0001 -0.0049 0.1567 0.0079 -0.0159 -0.2719 0.0013 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0062 0.2713 0.0037 0.1627 0.0206 0.8948 0.0407 0.1794 0.1035 0.0215 -0.2320 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 0.0071 0.0357 -0.4960 0.0206 -0.2863 -0.0146 0.2024 0.0877 -0.0620 -0.0358 0.0506 -0.0439 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0276 0.6343 -0.0159 0.3662 0.0113 -0.2589 0.1086 -0.0768 -0.0443 0.0627 -0.0543 70. (0.00001) RY*( 5) C 9 s( 2.53%)p 1.14( 2.88%)d37.39( 94.59%) 71. (0.00001) RY*( 6) C 9 s( 1.20%)p 2.94( 3.52%)d79.54( 95.28%) 72. (0.00001) RY*( 7) C 9 s( 0.37%)p 3.08( 1.15%)d99.99( 98.48%) 73. (0.00001) RY*( 8) C 9 s( 0.88%)p 8.43( 7.39%)d99.99( 91.74%) 74. (0.00001) RY*( 9) C 9 s( 0.66%)p 7.92( 5.26%)d99.99( 94.07%) 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 -0.0415 0.0166 -0.0117 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 -0.0064 -0.0442 -0.0117 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 -0.0064 -0.0037 0.0456 85. (0.00005) 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 0.0219 0.9490 0.0000 0.0000 0.0000 0.0000 -0.0879 0.3018 0.0000 0.0000 0.0000 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0000 0.0000 0.0000 0.0000 0.3018 -0.0879 0.0000 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0000 0.0000 0.0000 0.0000 0.0437 -0.6073 0.0000 0.0000 0.0000 0.0000 0.1315 91. (0.00027) RY*( 4) C 13 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1910 0.0000 0.0000 0.0000 0.0000 -0.0338 0.7769 0.0000 0.0000 0.0000 0.0000 0.1629 92. (0.00001) RY*( 5) C 13 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 9.04%)d10.06( 90.96%) 94. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 96. (0.00002) RY*( 9) C 13 s( 5.64%)p 0.05( 0.31%)d16.67( 94.05%) 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 -0.0351 0.0203 -0.0222 99. (0.00006) 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 0.0351 0.0203 -0.0222 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 0.0000 -0.0406 -0.0222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5773 0.8165 0.0000 0.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 0.5773 0.0000 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 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0018 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.2396 0.0000 0.0000 0.0000 0.0000 0.7926 -0.5604 0.0000 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2396 0.0000 0.0000 0.0000 0.0000 -0.5604 0.7926 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.79%)d16.28( 94.21%) 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2397 0.0000 0.0000 0.0000 0.0000 0.9706 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.0000 0.0000 0.0000 0.0000 -0.2397 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.0000 -0.1956 0.1383 0.0000 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0000 0.0000 0.0000 0.1383 -0.1956 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) 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 -0.7068 0.0125 -0.3829 -0.0184 0.2975 -0.0142 -0.0121 0.0129 0.0059 -0.0118 0.0060 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0138 -0.0059 121. (0.00459) 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 0.7068 -0.0125 -0.3829 -0.0184 0.2975 -0.0142 0.0121 -0.0129 0.0059 -0.0118 0.0060 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0138 -0.0059 122. (0.00459) 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 0.0000 0.0000 0.0251 -0.0256 -0.8567 0.0063 0.0000 0.0000 0.0050 -0.0001 -0.0223 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0037 0.0227 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 0.4552 -0.0237 0.0026 0.0000 0.0000 -0.8376 -0.0356 -0.2961 -0.0126 0.0000 0.0000 0.0221 -0.0313 -0.0135 ( 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 0.0000 0.0000 0.8163 -0.0001 0.2886 0.0000 0.0000 0.0000 0.0097 -0.0137 -0.0059 124. (0.00459) 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 -0.0218 0.0222 -0.8035 0.0016 -0.2975 0.0142 0.0042 0.0013 0.0141 -0.0164 -0.0060 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0032 0.0221 0.0059 125. (0.00459) 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 -0.6850 -0.0097 -0.4206 0.0200 0.2975 -0.0142 -0.0163 0.0115 0.0082 -0.0046 0.0060 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0207 0.0083 -0.0059 126. (0.00459) 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 0.0218 -0.0222 -0.0126 0.0128 -0.8567 0.0063 -0.0001 0.0044 -0.0025 0.0001 -0.0223 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0032 -0.0018 0.0227 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 0.4552 -0.0237 0.0026 -0.7254 -0.0308 0.4188 0.0178 -0.2961 -0.0126 -0.0271 0.0191 -0.0110 0.0156 -0.0135 ( 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 0.7070 -0.0001 -0.4082 0.0001 0.2886 0.0000 -0.0119 0.0084 -0.0048 0.0069 -0.0059 128. (0.00459) 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 0.6850 0.0097 -0.4206 0.0200 0.2975 -0.0142 0.0163 -0.0115 0.0082 -0.0046 0.0060 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0207 0.0083 -0.0059 129. (0.00459) 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 0.0218 -0.0222 -0.8035 0.0016 -0.2975 0.0142 -0.0042 -0.0013 0.0141 -0.0164 -0.0060 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0032 0.0221 0.0059 130. (0.00459) 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 -0.0218 0.0222 -0.0126 0.0128 -0.8567 0.0063 0.0001 -0.0044 -0.0025 0.0001 -0.0223 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0032 -0.0018 0.0227 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 -0.4552 0.0237 -0.0026 -0.7254 -0.0308 -0.4188 -0.0178 0.2961 0.0126 -0.0271 0.0191 0.0110 -0.0156 0.0135 ( 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 0.7070 -0.0001 0.4082 -0.0001 -0.2886 0.0000 -0.0119 0.0084 0.0048 -0.0069 0.0059 132. (0.00459) 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 0.7068 -0.0125 -0.4081 0.0072 0.2618 0.0221 0.0162 -0.0072 0.0041 -0.0093 0.0103 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0101 -0.0110 133. (0.00459) 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 -0.7068 0.0125 -0.4081 0.0072 0.2618 0.0221 -0.0162 0.0072 0.0041 -0.0093 0.0103 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0101 -0.0110 134. (0.00459) 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 0.0000 0.0000 -0.8161 0.0144 -0.2618 -0.0221 0.0000 0.0000 0.0083 -0.0187 -0.0103 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 0.0202 0.0110 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.8884 -0.0377 0.0000 0.0000 0.0000 0.0000 -0.0406 ( 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 0.0000 0.0000 0.0000 0.0000 0.8659 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0178 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 /124. BD*( 1) C 5 - H 6 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 /129. BD*( 1) C 9 - H 11 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 /134. BD*( 1) C 13 - H 16 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 9 - 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 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.97 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.96 1.60 0.035 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 /128. BD*( 1) C 9 - H 10 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 / 22. RY*( 1) C 1 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.97 1.60 0.035 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 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 /125. BD*( 1) C 5 - H 7 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 /133. BD*( 1) C 13 - H 15 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 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 /118. RY*( 9) N 17 0.79 11.08 0.083 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 /117. RY*( 8) N 17 0.59 11.08 0.072 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 /117. RY*( 8) N 17 0.59 11.08 0.072 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 /116. RY*( 7) N 17 0.89 11.08 0.088 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 131(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 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90687 89(v),134(v),124(v),129(v) 44(v),66(v),135(g),127(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 123(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 131(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90687 132(v),121(v),128(v),66(v) 22(v),88(v),135(g),123(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90687 133(v),120(v),125(v),44(v) 22(v),88(v),135(g),123(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90686 23(v),45(v),67(v),122(v) 126(v),130(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 118(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69109 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83236 26. RY*( 5) C 1 0.00001 1.98698 27. RY*( 6) C 1 0.00001 2.02950 28. RY*( 7) C 1 0.00002 1.89674 29. RY*( 8) C 1 0.00002 2.04763 30. RY*( 9) C 1 0.00001 2.18457 31. RY*( 10) C 1 0.00000 3.88471 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00005 2.16310 34. RY*( 3) H 2 0.00005 2.16705 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16310 38. RY*( 3) H 3 0.00005 2.16705 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00050 0.46982 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15985 43. RY*( 4) H 4 0.00000 2.77212 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69109 46. RY*( 3) C 5 0.00145 0.91448 47. RY*( 4) C 5 0.00027 0.83236 48. RY*( 5) C 5 0.00001 2.03673 49. RY*( 6) C 5 0.00001 1.92357 50. RY*( 7) C 5 0.00001 1.99811 51. RY*( 8) C 5 0.00001 2.00371 52. RY*( 9) C 5 0.00001 2.18330 53. RY*( 10) C 5 0.00000 3.88471 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16309 56. RY*( 3) H 6 0.00005 2.16705 57. RY*( 4) H 6 0.00000 2.77211 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00005 2.16310 60. RY*( 3) H 7 0.00005 2.16705 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00050 0.46982 63. RY*( 2) H 8 0.00005 2.16233 64. RY*( 3) H 8 0.00005 2.16783 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69109 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83236 70. RY*( 5) C 9 0.00001 2.03673 71. RY*( 6) C 9 0.00001 1.92357 72. RY*( 7) C 9 0.00001 1.99811 73. RY*( 8) C 9 0.00001 2.00371 74. RY*( 9) C 9 0.00001 2.18330 75. RY*( 10) C 9 0.00000 3.88471 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16310 78. RY*( 3) H 10 0.00005 2.16705 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16309 82. RY*( 3) H 11 0.00005 2.16705 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00050 0.46982 85. RY*( 2) H 12 0.00005 2.16233 86. RY*( 3) H 12 0.00005 2.16783 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69109 89. RY*( 2) C 13 0.00304 0.69109 90. RY*( 3) C 13 0.00145 0.91462 91. RY*( 4) C 13 0.00027 0.83218 92. RY*( 5) C 13 0.00001 2.15321 93. RY*( 6) C 13 0.00001 1.86325 94. RY*( 7) C 13 0.00001 1.87120 95. RY*( 8) C 13 0.00001 2.14527 96. RY*( 9) C 13 0.00002 2.11252 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15986 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15986 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15986 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71278 111. RY*( 2) N 17 0.00070 1.71278 112. RY*( 3) N 17 0.00062 1.57259 113. RY*( 4) N 17 0.00058 2.12412 114. RY*( 5) N 17 0.00058 2.12412 115. RY*( 6) N 17 0.00058 2.12405 116. RY*( 7) N 17 0.00022 0.79030 117. RY*( 8) N 17 0.00022 0.79023 118. RY*( 9) N 17 0.00022 0.79023 119. RY*( 10) N 17 0.00000 3.84414 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27784 123. BD*( 1) C 1 - N 17 0.01803 0.06154 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27784 127. BD*( 1) C 5 - N 17 0.01803 0.06154 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27784 131. BD*( 1) C 9 - N 17 0.01803 0.06154 132. BD*( 1) C 13 - H 14 0.00459 0.27784 133. BD*( 1) C 13 - H 15 0.00459 0.27784 134. BD*( 1) C 13 - H 16 0.00459 0.27784 135. BD*( 1) C 13 - N 17 0.01803 0.06155 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MOM12| 21-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N (CH3)4]+ optimisation||1,1|C,0,0.,1.42313697,0.50312762|H,0,0.89326769 ,1.92776076,0.13451446|H,0,-0.89326769,1.92776076,0.13451446|H,0,0.,1. 41213812,1.59323018|C,0,1.23247277,-0.71156849,0.50312762|H,0,1.222855 95,-1.73747289,0.13451446|H,0,2.11612363,-0.19028787,0.13451446|H,0,1. 22294749,-0.70606906,1.59323018|C,0,-1.23247277,-0.71156849,0.50312762 |H,0,-2.11612363,-0.19028787,0.13451446|H,0,-1.22285595,-1.73747289,0. 13451446|H,0,-1.22294749,-0.70606906,1.59323018|C,0,0.,0.,-1.5093994|H ,0,-0.89325828,0.51572291,-1.86232067|H,0,0.89325828,0.51572291,-1.862 32067|H,0,0.,-1.03144581,-1.86232067|N,0,0.,0.,0.00004056||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-214.1812678|RMSD=3.326e-009|Dipole=0.,0., 0.0000565|Quadrupole=0.000162,0.000162,-0.0003241,0.,0.,0.|PG=C03V [C3 (C1N1),3SGV(C1H2),X(H6)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:57:14 2014.