Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. 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_NCH33C H2OH_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)3(CH2OH)]+ MOs --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.0035 -0.00374 0. C 0.45161 -0.71264 -1.24849 H 0.03776 -0.17997 -2.10332 H 1.54187 -0.7111 -1.27798 H 0.08214 -1.73874 -1.2182 C 0.45161 1.43374 0. H 0.05011 1.90785 -0.89412 H 0.05011 1.90785 0.89412 H 1.54115 1.45125 0. C 0.45161 -0.71264 1.24849 H 0.03776 -0.17997 2.10332 H 0.08214 -1.73874 1.2182 H 1.54187 -0.7111 1.27798 O -1.4194 0.0979 0. H -1.76326 -0.81506 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003501 -0.003744 0.000000 2 6 0 0.451613 -0.712639 -1.248491 3 1 0 0.037757 -0.179969 -2.103324 4 1 0 1.541867 -0.711102 -1.277975 5 1 0 0.082138 -1.738741 -1.218200 6 6 0 0.451613 1.433741 0.000000 7 1 0 0.050110 1.907854 -0.894121 8 1 0 0.050110 1.907854 0.894121 9 1 0 1.541148 1.451245 0.000000 10 6 0 0.451613 -0.712639 1.248491 11 1 0 0.037757 -0.179969 2.103324 12 1 0 0.082138 -1.738741 1.218200 13 1 0 1.541867 -0.711102 1.277975 14 8 0 -1.419395 0.097895 0.000000 15 1 0 -1.763263 -0.815059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504017 0.000000 3 H 2.110972 1.088924 0.000000 4 H 2.121354 1.090654 1.796010 0.000000 5 H 2.121417 1.091015 1.793093 1.786176 0.000000 6 C 1.505712 2.483079 2.683153 2.724376 3.418357 7 H 2.110884 2.674652 2.412743 3.038356 3.661107 8 H 2.110884 3.408662 3.652921 3.715140 4.214330 9 H 2.116920 2.725475 3.056962 2.511765 3.713318 10 C 1.504017 2.496982 3.419017 2.751670 2.697028 11 H 2.110972 3.419017 4.206649 3.738668 3.669368 12 H 2.121417 2.697028 3.669368 3.068834 2.436400 13 H 2.121354 2.751670 3.738668 2.555950 3.068834 14 O 1.426522 2.390892 2.573805 3.325172 2.666804 15 H 1.944141 2.544581 2.840947 3.545125 2.396394 6 7 8 9 10 6 C 0.000000 7 H 1.088779 0.000000 8 H 1.088779 1.788242 0.000000 9 H 1.089676 1.797537 1.797537 0.000000 10 C 2.483079 3.408662 2.674652 2.725475 0.000000 11 H 2.683153 3.652921 2.412743 3.056962 1.088924 12 H 3.418357 4.214330 3.661107 3.713318 1.091015 13 H 2.724376 3.715140 3.038356 2.511765 1.090654 14 O 2.298947 2.496968 2.496968 3.255207 2.390892 15 H 3.156386 3.391463 3.391463 4.006902 2.544581 11 12 13 14 15 11 H 0.000000 12 H 1.793093 0.000000 13 H 1.796010 1.786176 0.000000 14 O 2.573805 2.666804 3.325172 0.000000 15 H 2.840947 2.396394 3.545125 0.975566 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003501 -0.003744 0.000000 2 6 0 -0.451613 -0.712639 1.248491 3 1 0 -0.037757 -0.179969 2.103324 4 1 0 -1.541867 -0.711102 1.277975 5 1 0 -0.082138 -1.738741 1.218200 6 6 0 -0.451613 1.433741 0.000000 7 1 0 -0.050110 1.907854 0.894121 8 1 0 -0.050110 1.907854 -0.894121 9 1 0 -1.541148 1.451245 0.000000 10 6 0 -0.451613 -0.712639 -1.248491 11 1 0 -0.037757 -0.179969 -2.103324 12 1 0 -0.082138 -1.738741 -1.218200 13 1 0 -1.541867 -0.711102 -1.277975 14 8 0 1.419395 0.097895 0.000000 15 1 0 1.763263 -0.815059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653494 4.8554984 4.6512923 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0575568701 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. 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) = -250.026279793 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0095 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.40982 -14.70918 -10.42890 -10.42889 -10.42201 Alpha occ. eigenvalues -- -1.32606 -1.12353 -0.94693 -0.94577 -0.84718 Alpha occ. eigenvalues -- -0.76306 -0.71648 -0.71516 -0.64750 -0.62950 Alpha occ. eigenvalues -- -0.61687 -0.59765 -0.59764 -0.59090 -0.58430 Alpha occ. eigenvalues -- -0.52093 Alpha virt. eigenvalues -- -0.15278 -0.14119 -0.08734 -0.07212 -0.06240 Alpha virt. eigenvalues -- -0.04980 -0.03671 -0.02911 -0.02822 -0.01352 Alpha virt. eigenvalues -- -0.00847 -0.00146 0.00875 0.03402 0.27610 Alpha virt. eigenvalues -- 0.27887 0.31296 0.33609 0.33644 0.36020 Alpha virt. eigenvalues -- 0.46988 0.47007 0.48158 0.54263 0.56035 Alpha virt. eigenvalues -- 0.57477 0.59878 0.64215 0.67063 0.67421 Alpha virt. eigenvalues -- 0.68837 0.69100 0.71631 0.73095 0.73826 Alpha virt. eigenvalues -- 0.75538 0.76302 0.80667 0.80774 0.89817 Alpha virt. eigenvalues -- 1.03059 1.06188 1.16455 1.18996 1.29204 Alpha virt. eigenvalues -- 1.33744 1.34406 1.36648 1.47015 1.56551 Alpha virt. eigenvalues -- 1.62169 1.62845 1.64440 1.66220 1.68330 Alpha virt. eigenvalues -- 1.72110 1.80034 1.80893 1.82009 1.82372 Alpha virt. eigenvalues -- 1.85298 1.86328 1.87689 1.88497 1.90047 Alpha virt. eigenvalues -- 1.91570 1.98778 2.03365 2.07829 2.10627 Alpha virt. eigenvalues -- 2.12048 2.19887 2.20954 2.29971 2.39618 Alpha virt. eigenvalues -- 2.40817 2.42012 2.43640 2.44139 2.46871 Alpha virt. eigenvalues -- 2.48703 2.58292 2.60084 2.64932 2.67542 Alpha virt. eigenvalues -- 2.73246 2.73267 2.74677 2.84672 2.96819 Alpha virt. eigenvalues -- 3.02405 3.03284 3.17747 3.19507 3.20780 Alpha virt. eigenvalues -- 3.21190 3.23809 3.28236 3.29793 3.61722 Alpha virt. eigenvalues -- 3.98820 4.29903 4.30073 4.32359 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.40982 -14.70918 -10.42890 -10.42889 -10.42201 1 1 N 1S -0.00002 0.99277 0.00000 -0.00006 -0.00003 2 2S 0.00002 0.03450 0.00000 0.00033 0.00027 3 2PX 0.00028 0.00048 0.00000 -0.00005 -0.00003 4 2PY 0.00004 0.00000 0.00000 0.00001 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00011 0.00335 0.00000 0.00092 0.00053 7 3PX -0.00022 -0.00056 0.00000 -0.00039 -0.00042 8 3PY -0.00005 -0.00005 0.00000 -0.00050 0.00037 9 3PZ 0.00000 0.00000 0.00057 0.00000 0.00000 10 4XX 0.00024 -0.00826 0.00000 -0.00012 -0.00009 11 4YY 0.00003 -0.00827 0.00000 -0.00013 -0.00042 12 4ZZ -0.00001 -0.00828 0.00000 -0.00045 0.00006 13 4XY 0.00004 0.00000 0.00000 -0.00009 0.00011 14 4XZ 0.00000 0.00000 0.00017 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00032 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 0.70217 0.70207 0.00062 17 2S 0.00015 -0.00003 0.03549 0.03498 -0.00037 18 2PX 0.00001 0.00009 0.00011 0.00018 0.00005 19 2PY -0.00001 0.00013 0.00022 0.00031 -0.00013 20 2PZ 0.00002 -0.00023 -0.00064 -0.00048 0.00000 21 3S -0.00030 -0.00023 -0.01178 -0.00984 0.00155 22 3PX -0.00025 0.00006 0.00031 -0.00030 -0.00031 23 3PY 0.00007 -0.00005 0.00005 -0.00079 0.00139 24 3PZ 0.00010 0.00011 0.00148 -0.00014 -0.00006 25 4XX -0.00008 0.00004 -0.00619 -0.00638 -0.00016 26 4YY 0.00001 0.00008 -0.00621 -0.00640 -0.00003 27 4ZZ -0.00001 0.00019 -0.00637 -0.00636 -0.00013 28 4XY -0.00003 0.00005 0.00000 -0.00002 0.00001 29 4XZ 0.00005 -0.00009 0.00001 0.00001 0.00001 30 4YZ 0.00002 -0.00012 0.00003 0.00004 -0.00007 31 3 H 1S 0.00006 -0.00003 -0.00010 -0.00002 -0.00014 32 2S -0.00007 -0.00006 0.00131 0.00213 -0.00053 33 3PX 0.00002 -0.00001 0.00006 0.00004 0.00004 34 3PY 0.00001 -0.00001 0.00009 0.00006 -0.00007 35 3PZ 0.00001 0.00005 0.00006 0.00004 0.00002 36 4 H 1S 0.00001 -0.00001 0.00006 -0.00014 -0.00014 37 2S -0.00009 -0.00002 0.00218 0.00157 -0.00041 38 3PX 0.00001 -0.00004 -0.00012 -0.00011 0.00001 39 3PY -0.00001 -0.00003 -0.00001 0.00005 -0.00009 40 3PZ 0.00000 0.00005 -0.00009 0.00002 0.00000 41 5 H 1S 0.00001 -0.00002 0.00001 -0.00018 0.00005 42 2S 0.00027 -0.00004 0.00206 0.00140 0.00056 43 3PX 0.00003 -0.00001 0.00002 0.00009 -0.00002 44 3PY 0.00003 -0.00004 -0.00012 -0.00009 0.00002 45 3PZ -0.00002 0.00003 -0.00009 0.00000 0.00001 46 6 C 1S 0.00002 -0.00001 0.00000 -0.00111 0.99297 47 2S 0.00020 -0.00005 0.00000 -0.00061 0.04989 48 2PX 0.00008 0.00009 0.00000 0.00006 0.00022 49 2PY 0.00000 -0.00027 0.00000 0.00008 -0.00097 50 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 51 3S -0.00024 -0.00014 0.00000 0.00229 -0.01548 52 3PX -0.00072 0.00010 0.00000 -0.00046 -0.00022 53 3PY 0.00020 0.00010 0.00000 -0.00110 0.00120 54 3PZ 0.00000 0.00000 0.00154 0.00000 0.00000 55 4XX -0.00006 0.00004 0.00000 -0.00021 -0.00883 56 4YY -0.00001 0.00025 0.00000 -0.00004 -0.00899 57 4ZZ 0.00004 0.00002 0.00000 -0.00013 -0.00887 58 4XY 0.00009 -0.00011 0.00000 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 61 7 H 1S 0.00010 -0.00003 -0.00012 -0.00007 -0.00006 62 2S -0.00001 -0.00006 -0.00074 0.00004 0.00248 63 3PX 0.00005 -0.00001 0.00004 0.00001 0.00008 64 3PY 0.00000 0.00005 0.00003 0.00003 0.00000 65 3PZ 0.00001 0.00002 -0.00002 -0.00005 0.00014 66 8 H 1S 0.00010 -0.00003 0.00012 -0.00007 -0.00006 67 2S -0.00001 -0.00006 0.00074 0.00004 0.00248 68 3PX 0.00005 -0.00001 -0.00004 0.00001 0.00008 69 3PY 0.00000 0.00005 -0.00003 0.00003 0.00000 70 3PZ -0.00001 -0.00002 -0.00002 0.00005 -0.00014 71 9 H 1S -0.00004 -0.00001 0.00000 -0.00019 -0.00008 72 2S -0.00040 -0.00001 0.00000 -0.00059 0.00254 73 3PX -0.00001 -0.00004 0.00000 0.00001 -0.00018 74 3PY 0.00000 0.00006 0.00000 0.00007 -0.00006 75 3PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 76 10 C 1S 0.00001 0.00000 -0.70217 0.70207 0.00062 77 2S 0.00015 -0.00003 -0.03549 0.03498 -0.00037 78 2PX 0.00001 0.00009 -0.00011 0.00018 0.00005 79 2PY -0.00001 0.00013 -0.00022 0.00031 -0.00013 80 2PZ -0.00002 0.00023 -0.00064 0.00048 0.00000 81 3S -0.00030 -0.00023 0.01178 -0.00984 0.00155 82 3PX -0.00025 0.00006 -0.00031 -0.00030 -0.00031 83 3PY 0.00007 -0.00005 -0.00005 -0.00079 0.00139 84 3PZ -0.00010 -0.00011 0.00148 0.00014 0.00006 85 4XX 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0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21322 102 2S 0.09076 0.10367 103 3PX 0.00000 0.00000 0.00051 104 3PY 0.00000 0.00000 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 111 3S 0.00001 0.00022 0.00000 0.00000 0.00000 112 3PX 0.00006 0.00144 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00025 0.00000 0.00000 0.00000 114 3PZ 0.00002 0.00110 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 O 1S 2.07792 107 2S -0.04317 0.52746 108 2PX 0.00000 0.00000 0.46386 109 2PY 0.00000 0.00000 0.00000 0.65650 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.88017 111 3S -0.04169 0.45492 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11670 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.18952 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.31154 115 4XX -0.00059 0.00219 0.00000 0.00000 0.00000 116 4YY -0.00035 -0.00602 0.00000 0.00000 0.00000 117 4ZZ -0.00037 -0.00570 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00123 0.02084 0.00955 0.08124 0.00000 122 2S 0.00074 -0.01051 0.00251 0.02202 0.00000 123 3PX -0.00004 0.00050 0.00049 0.00264 0.00000 124 3PY -0.00050 0.00665 0.00200 0.00438 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 111 112 113 114 115 111 3S 0.78356 112 3PX 0.00000 0.12419 113 3PY 0.00000 0.00000 0.22076 114 3PZ 0.00000 0.00000 0.00000 0.44035 115 4XX -0.00298 0.00000 0.00000 0.00000 0.00267 116 4YY -0.01626 0.00000 0.00000 0.00000 -0.00016 117 4ZZ -0.00637 0.00000 0.00000 0.00000 -0.00009 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00989 0.00607 0.09245 0.00000 -0.00137 122 2S -0.04983 0.00324 0.04068 0.00000 -0.00142 123 3PX -0.00012 0.00099 0.00119 0.00000 -0.00003 124 3PY 0.00543 0.00057 0.00051 0.00000 -0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00541 0.00000 116 117 118 119 120 116 4YY 0.00291 117 4ZZ -0.00001 0.00051 118 4XY 0.00000 0.00000 0.00155 119 4XZ 0.00000 0.00000 0.00000 0.00085 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 121 15 H 1S 0.00982 -0.00069 -0.00023 0.00000 0.00000 122 2S 0.00522 -0.00016 0.00000 0.00000 0.00000 123 3PX 0.00022 -0.00002 0.00012 0.00000 0.00000 124 3PY 0.00023 -0.00008 0.00006 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00035 121 122 123 124 125 121 15 H 1S 0.20443 122 2S 0.05850 0.05064 123 3PX 0.00000 0.00000 0.00056 124 3PY 0.00000 0.00000 0.00000 0.00163 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00092 Gross orbital populations: 1 1 1 N 1S 1.99187 2 2S 0.79519 3 2PX 0.68432 4 2PY 0.87006 5 2PZ 0.86014 6 3S 0.85132 7 3PX 0.29767 8 3PY 0.41603 9 3PZ 0.38436 10 4XX 0.00750 11 4YY -0.00210 12 4ZZ -0.00330 13 4XY 0.01335 14 4XZ 0.01721 15 4YZ 0.01237 16 2 C 1S 1.99202 17 2S 0.69848 18 2PX 0.75166 19 2PY 0.72080 20 2PZ 0.62321 21 3S 0.60787 22 3PX 0.32255 23 3PY 0.29163 24 3PZ 0.18509 25 4XX -0.00690 26 4YY -0.00768 27 4ZZ -0.00510 28 4XY 0.00418 29 4XZ 0.00526 30 4YZ 0.01004 31 3 H 1S 0.52226 32 2S 0.26135 33 3PX 0.00290 34 3PY 0.00314 35 3PZ 0.00578 36 4 H 1S 0.52316 37 2S 0.27422 38 3PX 0.00820 39 3PY 0.00209 40 3PZ 0.00168 41 5 H 1S 0.52623 42 2S 0.28389 43 3PX 0.00270 44 3PY 0.00763 45 3PZ 0.00160 46 6 C 1S 1.99206 47 2S 0.69953 48 2PX 0.75188 49 2PY 0.56302 50 2PZ 0.77936 51 3S 0.60662 52 3PX 0.30208 53 3PY 0.11981 54 3PZ 0.36505 55 4XX -0.00681 56 4YY -0.00254 57 4ZZ -0.00763 58 4XY 0.00518 59 4XZ 0.00408 60 4YZ 0.00716 61 7 H 1S 0.52304 62 2S 0.26436 63 3PX 0.00294 64 3PY 0.00288 65 3PZ 0.00606 66 8 H 1S 0.52304 67 2S 0.26436 68 3PX 0.00294 69 3PY 0.00288 70 3PZ 0.00606 71 9 H 1S 0.52520 72 2S 0.27849 73 3PX 0.00819 74 3PY 0.00144 75 3PZ 0.00231 76 10 C 1S 1.99202 77 2S 0.69848 78 2PX 0.75166 79 2PY 0.72080 80 2PZ 0.62321 81 3S 0.60787 82 3PX 0.32255 83 3PY 0.29163 84 3PZ 0.18509 85 4XX -0.00690 86 4YY -0.00768 87 4ZZ -0.00510 88 4XY 0.00418 89 4XZ 0.00526 90 4YZ 0.01004 91 11 H 1S 0.52226 92 2S 0.26135 93 3PX 0.00290 94 3PY 0.00314 95 3PZ 0.00578 96 12 H 1S 0.52623 97 2S 0.28389 98 3PX 0.00270 99 3PY 0.00763 100 3PZ 0.00160 101 13 H 1S 0.52316 102 2S 0.27422 103 3PX 0.00820 104 3PY 0.00209 105 3PZ 0.00168 106 14 O 1S 1.99271 107 2S 0.92699 108 2PX 0.70452 109 2PY 0.95888 110 2PZ 1.19709 111 3S 0.95732 112 3PX 0.31694 113 3PY 0.52908 114 3PZ 0.73361 115 4XX 0.02082 116 4YY -0.00338 117 4ZZ -0.01303 118 4XY 0.00629 119 4XZ 0.00363 120 4YZ 0.00168 121 15 H 1S 0.48063 122 2S 0.11951 123 3PX 0.00708 124 3PY 0.02021 125 3PZ 0.01043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.656628 0.231729 -0.025928 -0.026445 -0.026177 0.234698 2 C 0.231729 4.942803 0.387832 0.376036 0.385157 -0.044186 3 H -0.025928 0.387832 0.471776 -0.019780 -0.022344 -0.003491 4 H -0.026445 0.376036 -0.019780 0.499138 -0.022187 -0.001951 5 H -0.026177 0.385157 -0.022344 -0.022187 0.502941 0.003759 6 C 0.234698 -0.044186 -0.003491 -0.001951 0.003759 4.928488 7 H -0.024688 -0.003685 0.003437 -0.000044 0.000003 0.387457 8 H -0.024688 0.003705 -0.000003 -0.000069 -0.000190 0.387457 9 H -0.027613 -0.001641 -0.000137 0.001384 -0.000015 0.382898 10 C 0.231729 -0.045423 0.003771 -0.000133 -0.003951 -0.044186 11 H -0.025928 0.003771 -0.000175 -0.000083 -0.000014 -0.003491 12 H -0.026177 -0.003951 -0.000014 -0.000144 0.003574 0.003759 13 H -0.026445 -0.000133 -0.000083 0.000286 -0.000144 -0.001951 14 O 0.093479 -0.036962 0.001282 0.003407 -0.002471 -0.055550 15 H -0.018162 -0.001928 -0.000705 -0.000066 0.004112 0.005132 7 8 9 10 11 12 1 N -0.024688 -0.024688 -0.027613 0.231729 -0.025928 -0.026177 2 C -0.003685 0.003705 -0.001641 -0.045423 0.003771 -0.003951 3 H 0.003437 -0.000003 -0.000137 0.003771 -0.000175 -0.000014 4 H -0.000044 -0.000069 0.001384 -0.000133 -0.000083 -0.000144 5 H 0.000003 -0.000190 -0.000015 -0.003951 -0.000014 0.003574 6 C 0.387457 0.387457 0.382898 -0.044186 -0.003491 0.003759 7 H 0.474879 -0.020313 -0.021688 0.003705 -0.000003 -0.000190 8 H -0.020313 0.474879 -0.021688 -0.003685 0.003437 0.000003 9 H -0.021688 -0.021688 0.501235 -0.001641 -0.000137 -0.000015 10 C 0.003705 -0.003685 -0.001641 4.942803 0.387832 0.385157 11 H -0.000003 0.003437 -0.000137 0.387832 0.471776 -0.022344 12 H -0.000190 0.000003 -0.000015 0.385157 -0.022344 0.502941 13 H -0.000069 -0.000044 0.001384 0.376036 -0.019780 -0.022187 14 O 0.000572 0.000572 0.003599 -0.036962 0.001282 -0.002471 15 H -0.000086 -0.000086 -0.000285 -0.001928 -0.000705 0.004112 13 14 15 1 N -0.026445 0.093479 -0.018162 2 C -0.000133 -0.036962 -0.001928 3 H -0.000083 0.001282 -0.000705 4 H 0.000286 0.003407 -0.000066 5 H -0.000144 -0.002471 0.004112 6 C -0.001951 -0.055550 0.005132 7 H -0.000069 0.000572 -0.000086 8 H -0.000044 0.000572 -0.000086 9 H 0.001384 0.003599 -0.000285 10 C 0.376036 -0.036962 -0.001928 11 H -0.019780 0.001282 -0.000705 12 H -0.022187 -0.002471 0.004112 13 H 0.499138 0.003407 -0.000066 14 O 0.003407 8.086621 0.273336 15 H -0.000066 0.273336 0.375180 Mulliken charges: 1 1 N -0.196013 2 C -0.193124 3 H 0.204561 4 H 0.190649 5 H 0.177947 6 C -0.178843 7 H 0.200712 8 H 0.200712 9 H 0.184360 10 C -0.193124 11 H 0.204561 12 H 0.177947 13 H 0.190649 14 O -0.333140 15 H 0.362146 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.196013 2 C 0.380033 6 C 0.406941 10 C 0.380033 14 O 0.029006 Electronic spatial extent (au): = 415.2139 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2990 Y= -1.4390 Z= 0.0000 Tot= 1.9386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0023 YY= -22.7194 ZZ= -24.0908 XY= -3.1006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7315 YY= 1.5515 ZZ= 0.1800 XY= -3.1006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7325 YYY= 1.4122 ZZZ= 0.0000 XYY= 2.5074 XXY= -5.9914 XXZ= 0.0000 XZZ= -0.4749 YZZ= -1.8931 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0416 YYYY= -159.9033 ZZZZ= -159.8268 XXXY= -11.0075 XXXZ= 0.0000 YYYX= -5.2768 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9071 XXZZ= -53.7183 YYZZ= -53.8119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1910 N-N= 2.140575568701D+02 E-N=-1.000241417924D+03 KE= 2.476781713884D+02 Symmetry A' KE= 1.986053978542D+02 Symmetry A" KE= 4.907277353419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.409820 29.031095 2 O -14.709177 21.963013 3 O -10.428899 15.883996 4 O -10.428889 15.882169 5 O -10.422012 15.883397 6 O -1.326062 2.271642 7 O -1.123529 2.237080 8 O -0.946929 1.456502 9 O -0.945767 1.451516 10 O -0.847181 1.696148 11 O -0.763056 1.597841 12 O -0.716482 1.367207 13 O -0.715157 1.434418 14 O -0.647504 1.360277 15 O -0.629503 1.083618 16 O -0.616865 1.273006 17 O -0.597647 1.211791 18 O -0.597642 1.211474 19 O -0.590897 1.143688 20 O -0.584303 2.009621 21 O -0.520934 2.389586 22 V -0.152781 2.055324 23 V -0.141194 1.844390 24 V -0.087339 1.509708 25 V -0.072117 1.627797 26 V -0.062398 1.515360 27 V -0.049798 1.498671 28 V -0.036709 1.451836 29 V -0.029113 1.204001 30 V -0.028217 1.217098 31 V -0.013516 1.286182 32 V -0.008467 1.194882 33 V -0.001465 1.016972 34 V 0.008746 1.048610 35 V 0.034021 1.084488 36 V 0.276102 1.784300 37 V 0.278869 1.807314 38 V 0.312962 1.885751 39 V 0.336088 1.869288 40 V 0.336445 1.985423 41 V 0.360197 2.123582 42 V 0.469885 1.910212 43 V 0.470072 2.374165 44 V 0.481585 2.037256 45 V 0.542627 2.651377 46 V 0.560349 2.656449 47 V 0.574768 2.710547 48 V 0.598783 2.041777 49 V 0.642147 2.298559 50 V 0.670632 2.152450 51 V 0.674211 2.546104 52 V 0.688366 2.408360 53 V 0.690998 2.358149 54 V 0.716306 2.412273 55 V 0.730948 2.521780 56 V 0.738258 2.271568 57 V 0.755380 2.518964 58 V 0.763019 2.496614 59 V 0.806666 3.102114 60 V 0.807737 2.719565 61 V 0.898171 2.628232 62 V 1.030595 2.386822 63 V 1.061882 2.415599 64 V 1.164550 2.381880 65 V 1.189956 2.540383 66 V 1.292041 2.564083 67 V 1.337443 2.610568 68 V 1.344059 2.630273 69 V 1.366483 2.790069 70 V 1.470149 2.790287 71 V 1.565513 3.133802 72 V 1.621694 3.134654 73 V 1.628445 3.108437 74 V 1.644396 3.269708 75 V 1.662202 3.382316 76 V 1.683301 3.745717 77 V 1.721101 3.189010 78 V 1.800336 3.092229 79 V 1.808926 2.920435 80 V 1.820090 2.876585 81 V 1.823723 3.035392 82 V 1.852983 3.176380 83 V 1.863277 3.114156 84 V 1.876887 3.243619 85 V 1.884966 3.220063 86 V 1.900469 3.175528 87 V 1.915705 3.231239 88 V 1.987777 3.901212 89 V 2.033652 3.472163 90 V 2.078288 3.429404 91 V 2.106269 3.491239 92 V 2.120476 3.401380 93 V 2.198869 3.698694 94 V 2.209535 3.351567 95 V 2.299708 3.559811 96 V 2.396176 3.686380 97 V 2.408165 3.672670 98 V 2.420117 3.682578 99 V 2.436400 3.607761 100 V 2.441389 3.612490 101 V 2.468710 3.738681 102 V 2.487028 3.808027 103 V 2.582923 3.792502 104 V 2.600842 4.045277 105 V 2.649320 3.784930 106 V 2.675422 3.943915 107 V 2.732458 4.195123 108 V 2.732668 4.172553 109 V 2.746769 4.127600 110 V 2.846723 4.429747 111 V 2.968187 4.905476 112 V 3.024045 4.933316 113 V 3.032840 4.959291 114 V 3.177470 5.771387 115 V 3.195072 5.060172 116 V 3.207795 5.154986 117 V 3.211903 5.079664 118 V 3.238093 5.153025 119 V 3.282361 5.126775 120 V 3.297931 5.456825 121 V 3.617224 9.204173 122 V 3.988202 10.660883 123 V 4.299027 10.129361 124 V 4.300732 10.087254 125 V 4.323587 10.119545 Total kinetic energy from orbitals= 2.476781713884D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)3(CH2OH)]+ MOs Storage needed: 47690 in NPA, 63115 in NBO ( 268434181 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99941 -14.55510 2 N 1 S Val( 2S) 1.24679 -0.83807 3 N 1 S Ryd( 3S) 0.00157 1.62352 4 N 1 S Ryd( 4S) 0.00002 3.66659 5 N 1 px Val( 2p) 1.01375 -0.49438 6 N 1 px Ryd( 3p) 0.00324 0.72659 7 N 1 py Val( 2p) 1.36515 -0.52924 8 N 1 py Ryd( 3p) 0.00124 0.75136 9 N 1 pz Val( 2p) 1.35137 -0.52500 10 N 1 pz Ryd( 3p) 0.00074 0.78712 11 N 1 dxy Ryd( 3d) 0.00157 1.84633 12 N 1 dxz Ryd( 3d) 0.00206 1.81656 13 N 1 dyz Ryd( 3d) 0.00107 1.99722 14 N 1 dx2y2 Ryd( 3d) 0.00200 2.12975 15 N 1 dz2 Ryd( 3d) 0.00132 2.07135 16 C 2 S Cor( 1S) 1.99943 -10.30631 17 C 2 S Val( 2S) 1.12456 -0.49568 18 C 2 S Ryd( 3S) 0.00129 1.03952 19 C 2 S Ryd( 4S) 0.00001 4.12258 20 C 2 px Val( 2p) 1.24157 -0.31275 21 C 2 px Ryd( 3p) 0.00319 0.43651 22 C 2 py Val( 2p) 1.17189 -0.30725 23 C 2 py Ryd( 3p) 0.00315 0.47280 24 C 2 pz Val( 2p) 0.93850 -0.29199 25 C 2 pz Ryd( 3p) 0.00306 0.40708 26 C 2 dxy Ryd( 3d) 0.00046 2.00730 27 C 2 dxz Ryd( 3d) 0.00049 1.96254 28 C 2 dyz Ryd( 3d) 0.00099 2.06733 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.27602 30 C 2 dz2 Ryd( 3d) 0.00095 2.12512 31 H 3 S Val( 1S) 0.71501 -0.09262 32 H 3 S Ryd( 2S) 0.00082 0.45801 33 H 3 px Ryd( 2p) 0.00009 2.23793 34 H 3 py Ryd( 2p) 0.00010 2.29158 35 H 3 pz Ryd( 2p) 0.00029 2.54266 36 H 4 S Val( 1S) 0.72335 -0.10728 37 H 4 S Ryd( 2S) 0.00055 0.45842 38 H 4 px Ryd( 2p) 0.00040 2.81326 39 H 4 py Ryd( 2p) 0.00006 2.14186 40 H 4 pz Ryd( 2p) 0.00006 2.10447 41 H 5 S Val( 1S) 0.73322 -0.11327 42 H 5 S Ryd( 2S) 0.00061 0.45675 43 H 5 px Ryd( 2p) 0.00008 2.21309 44 H 5 py Ryd( 2p) 0.00038 2.73495 45 H 5 pz Ryd( 2p) 0.00005 2.09837 46 C 6 S Cor( 1S) 1.99943 -10.29959 47 C 6 S Val( 2S) 1.12588 -0.48863 48 C 6 S Ryd( 3S) 0.00151 1.06912 49 C 6 S Ryd( 4S) 0.00001 4.13793 50 C 6 px Val( 2p) 1.23432 -0.30188 51 C 6 px Ryd( 3p) 0.00387 0.47321 52 C 6 py Val( 2p) 0.80308 -0.27566 53 C 6 py Ryd( 3p) 0.00322 0.39343 54 C 6 pz Val( 2p) 1.30155 -0.30909 55 C 6 pz Ryd( 3p) 0.00343 0.50132 56 C 6 dxy Ryd( 3d) 0.00045 1.93530 57 C 6 dxz Ryd( 3d) 0.00049 2.06422 58 C 6 dyz Ryd( 3d) 0.00055 2.12676 59 C 6 dx2y2 Ryd( 3d) 0.00126 2.18584 60 C 6 dz2 Ryd( 3d) 0.00098 2.17335 61 H 7 S Val( 1S) 0.71657 -0.08707 62 H 7 S Ryd( 2S) 0.00068 0.46650 63 H 7 px Ryd( 2p) 0.00010 2.25158 64 H 7 py Ryd( 2p) 0.00015 2.24182 65 H 7 pz Ryd( 2p) 0.00025 2.61044 66 H 8 S Val( 1S) 0.71657 -0.08707 67 H 8 S Ryd( 2S) 0.00068 0.46650 68 H 8 px Ryd( 2p) 0.00010 2.25158 69 H 8 py Ryd( 2p) 0.00015 2.24182 70 H 8 pz Ryd( 2p) 0.00025 2.61044 71 H 9 S Val( 1S) 0.72973 -0.10386 72 H 9 S Ryd( 2S) 0.00034 0.46569 73 H 9 px Ryd( 2p) 0.00040 2.82150 74 H 9 py Ryd( 2p) 0.00006 2.09548 75 H 9 pz Ryd( 2p) 0.00006 2.16007 76 C 10 S Cor( 1S) 1.99943 -10.30631 77 C 10 S Val( 2S) 1.12456 -0.49568 78 C 10 S Ryd( 3S) 0.00129 1.03952 79 C 10 S Ryd( 4S) 0.00001 4.12258 80 C 10 px Val( 2p) 1.24157 -0.31275 81 C 10 px Ryd( 3p) 0.00319 0.43651 82 C 10 py Val( 2p) 1.17189 -0.30725 83 C 10 py Ryd( 3p) 0.00315 0.47280 84 C 10 pz Val( 2p) 0.93850 -0.29199 85 C 10 pz Ryd( 3p) 0.00306 0.40708 86 C 10 dxy Ryd( 3d) 0.00046 2.00730 87 C 10 dxz Ryd( 3d) 0.00049 1.96254 88 C 10 dyz Ryd( 3d) 0.00099 2.06733 89 C 10 dx2y2 Ryd( 3d) 0.00085 2.27602 90 C 10 dz2 Ryd( 3d) 0.00095 2.12512 91 H 11 S Val( 1S) 0.71501 -0.09262 92 H 11 S Ryd( 2S) 0.00082 0.45801 93 H 11 px Ryd( 2p) 0.00009 2.23793 94 H 11 py Ryd( 2p) 0.00010 2.29158 95 H 11 pz Ryd( 2p) 0.00029 2.54266 96 H 12 S Val( 1S) 0.73322 -0.11327 97 H 12 S Ryd( 2S) 0.00061 0.45675 98 H 12 px Ryd( 2p) 0.00008 2.21309 99 H 12 py Ryd( 2p) 0.00038 2.73495 100 H 12 pz Ryd( 2p) 0.00005 2.09837 101 H 13 S Val( 1S) 0.72335 -0.10728 102 H 13 S Ryd( 2S) 0.00055 0.45842 103 H 13 px Ryd( 2p) 0.00040 2.81326 104 H 13 py Ryd( 2p) 0.00006 2.14186 105 H 13 pz Ryd( 2p) 0.00006 2.10447 106 O 14 S Cor( 1S) 1.99987 -19.23509 107 O 14 S Val( 2S) 1.73060 -1.12519 108 O 14 S Ryd( 3S) 0.00259 1.20926 109 O 14 S Ryd( 4S) 0.00001 3.42284 110 O 14 px Val( 2p) 1.16474 -0.48302 111 O 14 px Ryd( 3p) 0.00240 0.85325 112 O 14 py Val( 2p) 1.66323 -0.52987 113 O 14 py Ryd( 3p) 0.00202 0.99179 114 O 14 pz Val( 2p) 1.96985 -0.53135 115 O 14 pz Ryd( 3p) 0.00304 0.79337 116 O 14 dxy Ryd( 3d) 0.00151 2.06402 117 O 14 dxz Ryd( 3d) 0.00079 1.85644 118 O 14 dyz Ryd( 3d) 0.00145 1.74398 119 O 14 dx2y2 Ryd( 3d) 0.00194 2.40982 120 O 14 dz2 Ryd( 3d) 0.00115 2.08132 121 H 15 S Val( 1S) 0.48269 -0.06954 122 H 15 S Ryd( 2S) 0.00096 0.46105 123 H 15 px Ryd( 2p) 0.00060 2.23973 124 H 15 py Ryd( 2p) 0.00114 2.75859 125 H 15 pz Ryd( 2p) 0.00107 2.06922 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00871 1.99941 4.97706 0.01483 6.99129 C 2 -0.49039 1.99943 4.47652 0.01444 6.49039 H 3 0.28368 0.00000 0.71501 0.00130 0.71632 H 4 0.27558 0.00000 0.72335 0.00107 0.72442 H 5 0.26565 0.00000 0.73322 0.00113 0.73435 C 6 -0.48003 1.99943 4.46484 0.01577 6.48003 H 7 0.28226 0.00000 0.71657 0.00118 0.71774 H 8 0.28226 0.00000 0.71657 0.00118 0.71774 H 9 0.26942 0.00000 0.72973 0.00085 0.73058 C 10 -0.49039 1.99943 4.47652 0.01444 6.49039 H 11 0.28368 0.00000 0.71501 0.00130 0.71632 H 12 0.26565 0.00000 0.73322 0.00113 0.73435 H 13 0.27558 0.00000 0.72335 0.00107 0.72442 O 14 -0.54518 1.99987 6.52841 0.01690 8.54518 H 15 0.51354 0.00000 0.48269 0.00377 0.48646 ======================================================================= * Total * 1.00000 9.99758 31.91206 0.09036 42.00000 Natural Population -------------------------------------------------------- Core 9.99758 ( 99.9758% of 10) Valence 31.91206 ( 99.7252% of 32) Natural Minimal Basis 41.90964 ( 99.7849% of 42) Natural Rydberg Basis 0.09036 ( 0.2151% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 3.73)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.72) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.13)2p( 3.34)3p( 0.01) H 7 1S( 0.72) H 8 1S( 0.72) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.72) H 12 1S( 0.73) H 13 1S( 0.72) O 14 [core]2S( 1.73)2p( 4.80)3p( 0.01)3d( 0.01) H 15 1S( 0.48) 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 41.78257 0.21743 5 14 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99757 ( 99.976% of 10) Valence Lewis 31.78501 ( 99.328% of 32) ================== ============================ Total Lewis 41.78257 ( 99.482% of 42) ----------------------------------------------------- Valence non-Lewis 0.16826 ( 0.401% of 42) Rydberg non-Lewis 0.04916 ( 0.117% of 42) ================== ============================ Total non-Lewis 0.21743 ( 0.518% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98882) BD ( 1) N 1 - C 2 ( 66.62%) 0.8162* N 1 s( 27.81%)p 2.60( 72.16%)d 0.00( 0.03%) 0.0000 0.5273 0.0046 0.0006 -0.2327 0.0049 -0.4094 0.0036 0.7069 -0.0058 0.0039 -0.0078 -0.0127 -0.0035 0.0097 ( 33.38%) 0.5778* C 2 s( 20.37%)p 3.90( 79.45%)d 0.01( 0.17%) 0.0003 0.4505 -0.0285 0.0016 0.2645 0.0266 0.4162 0.0171 -0.7412 -0.0318 0.0094 -0.0180 -0.0277 -0.0043 0.0229 2. (1.98389) BD ( 1) N 1 - C 6 ( 67.31%) 0.8204* N 1 s( 27.26%)p 2.67( 72.71%)d 0.00( 0.03%) -0.0001 0.5221 0.0034 0.0003 -0.2509 0.0085 0.8149 -0.0099 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0136 -0.0085 ( 32.69%) 0.5717* C 6 s( 19.99%)p 3.99( 79.83%)d 0.01( 0.18%) 0.0004 0.4461 -0.0293 0.0017 0.2601 0.0247 -0.8536 -0.0388 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0303 -0.0213 3. (1.98882) BD ( 1) N 1 - C 10 ( 66.62%) 0.8162* N 1 s( 27.81%)p 2.60( 72.16%)d 0.00( 0.03%) 0.0000 0.5273 0.0046 0.0006 -0.2327 0.0049 -0.4094 0.0036 -0.7069 0.0058 0.0039 0.0078 0.0127 -0.0035 0.0097 ( 33.38%) 0.5778* C 10 s( 20.37%)p 3.90( 79.45%)d 0.01( 0.17%) 0.0003 0.4505 -0.0285 0.0016 0.2645 0.0266 0.4162 0.0171 0.7412 0.0318 0.0094 0.0180 0.0277 -0.0043 0.0229 4. (1.98944) BD ( 1) N 1 - O 14 ( 47.59%) 0.6899* N 1 s( 17.13%)p 4.83( 82.71%)d 0.01( 0.16%) 0.0000 0.4132 -0.0246 -0.0022 0.9085 0.0373 0.0152 0.0103 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0346 -0.0202 ( 52.41%) 0.7239* O 14 s( 18.11%)p 4.51( 81.72%)d 0.01( 0.17%) 0.0001 0.4250 -0.0211 -0.0009 -0.8957 -0.0195 -0.1203 0.0072 0.0000 0.0000 0.0218 0.0000 0.0000 0.0251 -0.0244 5. (1.98938) BD ( 1) C 2 - H 3 ( 64.17%) 0.8011* C 2 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0029 -0.0002 0.3254 -0.0098 0.4230 -0.0211 0.6671 0.0056 0.0090 0.0115 0.0157 -0.0024 0.0050 ( 35.83%) 0.5986* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0080 -0.0090 -0.0199 6. (1.98297) BD ( 1) C 2 - H 4 ( 63.70%) 0.7981* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0001 -0.5149 -0.0060 0.0002 0.8564 -0.0040 -0.0096 0.0129 -0.0108 -0.0229 0.0024 -0.0043 0.0002 -0.0193 0.0114 ( 36.30%) 0.6025* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0229 -0.0018 0.0043 7. (1.98922) BD ( 1) C 2 - H 5 ( 63.26%) 0.7954* C 2 s( 26.26%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 -0.5124 -0.0032 0.0003 -0.2991 0.0123 0.8034 -0.0040 0.0350 -0.0240 0.0141 0.0024 -0.0058 0.0133 0.0113 ( 36.74%) 0.6061* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0056 -0.0224 0.0036 8. (1.98920) BD ( 1) C 6 - H 7 ( 64.09%) 0.8006* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 0.5182 0.0028 -0.0002 0.3129 -0.0090 0.3646 0.0163 0.7067 -0.0169 0.0050 0.0135 0.0104 0.0019 0.0137 ( 35.91%) 0.5992* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0009 -0.0081 -0.0132 -0.0174 9. (1.98920) BD ( 1) C 6 - H 8 ( 64.09%) 0.8006* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 0.5182 0.0028 -0.0002 0.3129 -0.0090 0.3646 0.0163 -0.7067 0.0169 0.0050 -0.0135 -0.0104 0.0019 0.0137 ( 35.91%) 0.5992* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0009 -0.0081 -0.0132 0.0174 10. (1.98437) BD ( 1) C 6 - H 9 ( 63.34%) 0.7959* C 6 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0001 -0.5134 -0.0062 0.0003 0.8573 -0.0022 -0.0051 -0.0289 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0196 0.0115 ( 36.66%) 0.6055* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 -0.0229 0.0047 0.0000 11. (1.98938) BD ( 1) C 10 - H 11 ( 64.17%) 0.8011* C 10 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0029 -0.0002 0.3254 -0.0098 0.4230 -0.0211 -0.6671 -0.0056 0.0090 -0.0115 -0.0157 -0.0024 0.0050 ( 35.83%) 0.5986* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0080 -0.0090 0.0199 12. (1.98922) BD ( 1) C 10 - H 12 ( 63.26%) 0.7954* C 10 s( 26.26%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 -0.5124 -0.0032 0.0003 -0.2991 0.0123 0.8034 -0.0040 -0.0350 0.0240 0.0141 -0.0024 0.0058 0.0133 0.0113 ( 36.74%) 0.6061* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0056 -0.0224 -0.0036 13. (1.98297) BD ( 1) C 10 - H 13 ( 63.70%) 0.7981* C 10 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0001 -0.5149 -0.0060 0.0002 0.8564 -0.0040 -0.0096 0.0129 0.0108 0.0229 0.0024 0.0043 -0.0002 -0.0193 0.0114 ( 36.30%) 0.6025* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0229 -0.0018 -0.0043 14. (1.99076) BD ( 1) O 14 - H 15 ( 75.94%) 0.8714* O 14 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) 0.0001 -0.4738 0.0160 -0.0005 -0.3334 -0.0334 0.8136 0.0046 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0258 0.0154 ( 24.06%) 0.4905* H 15 s( 99.75%)p 0.00( 0.25%) -0.9987 0.0035 0.0250 -0.0432 0.0000 15. (1.99941) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99943) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99987) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.98508) LP ( 1) O 14 s( 59.45%)p 0.68( 40.49%)d 0.00( 0.05%) 0.0000 0.7710 0.0125 0.0000 0.2889 0.0044 0.5669 -0.0090 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0115 0.0055 21. (1.97230) LP ( 2) O 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0149 0.0000 -0.0176 -0.0267 0.0000 0.0000 22. (0.00279) RY*( 1) N 1 s( 9.17%)p 7.35( 67.40%)d 2.55( 23.42%) 0.0000 0.0186 0.3001 -0.0367 0.0265 -0.6624 0.0012 -0.4843 0.0000 0.0000 0.4616 0.0000 0.0000 0.1006 -0.1052 23. (0.00216) RY*( 2) N 1 s( 0.00%)p 1.00( 10.95%)d 8.13( 89.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.3308 0.0000 0.9420 0.0556 0.0000 0.0000 24. (0.00121) RY*( 3) N 1 s( 1.61%)p15.57( 25.06%)d45.59( 73.34%) 0.0000 0.0127 0.1246 0.0197 0.0172 -0.4973 -0.0048 -0.0537 0.0000 0.0000 -0.8469 0.0000 0.0000 0.0824 0.0970 25. (0.00095) RY*( 4) N 1 s( 10.09%)p 0.93( 9.39%)d 7.98( 80.52%) 0.0000 -0.0065 0.3173 0.0139 -0.0357 0.1171 0.0043 0.2809 0.0000 0.0000 0.0009 0.0000 0.0000 0.8288 -0.3439 26. (0.00074) RY*( 5) N 1 s( 70.90%)p 0.11( 7.88%)d 0.30( 21.22%) 0.0000 0.0007 0.8392 -0.0694 0.0321 0.1386 0.0074 0.2419 0.0000 0.0000 0.0428 0.0000 0.0000 -0.2651 0.3743 27. (0.00070) RY*( 6) N 1 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.0939 0.0000 -0.0916 0.9912 0.0000 0.0000 28. (0.00064) RY*( 7) N 1 s( 3.45%)p 1.04( 3.58%)d26.92( 92.97%) 0.0000 0.0010 0.1857 0.0061 0.0043 -0.0530 -0.0148 0.1810 0.0000 0.0000 -0.0943 0.0000 0.0000 -0.4714 -0.8358 29. (0.00044) RY*( 8) N 1 s( 0.00%)p 1.00( 88.19%)d 0.13( 11.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9390 0.0000 0.3226 0.1186 0.0000 0.0000 30. (0.00027) RY*( 9) N 1 s( 5.06%)p17.18( 86.89%)d 1.59( 8.05%) 0.0000 -0.0107 0.2245 -0.0081 -0.0066 0.5259 -0.0142 -0.7694 0.0000 0.0000 -0.2402 0.0000 0.0000 0.0402 -0.1455 31. (0.00000) RY*(10) N 1 s( 99.71%)p 0.00( 0.02%)d 0.00( 0.27%) 32. (0.00301) RY*( 1) C 2 s( 0.12%)p99.99( 90.25%)d80.01( 9.63%) 0.0000 0.0001 0.0346 -0.0027 -0.0014 -0.1544 -0.0191 -0.8146 -0.0164 -0.4630 -0.0167 0.0096 0.1528 0.1220 0.2402 33. (0.00260) RY*( 2) C 2 s( 0.60%)p99.99( 96.17%)d 5.33( 3.22%) 0.0000 -0.0056 0.0759 0.0159 0.0107 0.9403 -0.0134 -0.2445 0.0139 0.1317 0.0632 -0.1274 0.0189 0.1017 -0.0359 34. (0.00113) RY*( 3) C 2 s( 59.59%)p 0.64( 38.18%)d 0.04( 2.23%) 0.0000 -0.0033 0.7719 0.0017 0.0186 -0.1931 0.0252 -0.2239 -0.0385 0.5403 0.0101 -0.0218 -0.0985 0.0014 0.1097 35. (0.00029) RY*( 4) C 2 s( 25.27%)p 1.97( 49.88%)d 0.98( 24.85%) 0.0000 0.0122 0.4933 0.0960 -0.0191 0.1928 -0.0172 0.3299 0.0284 -0.5927 -0.0943 0.0810 -0.2165 -0.2992 0.3109 36. (0.00015) RY*( 5) C 2 s( 11.34%)p 1.08( 12.25%)d 6.74( 76.41%) 0.0000 0.0068 0.2620 0.2115 0.0087 -0.0988 -0.0066 0.1869 0.0058 -0.2786 0.3457 -0.4646 0.0963 0.5689 -0.3095 37. (0.00002) RY*( 6) C 2 s( 2.45%)p 2.13( 5.24%)d37.64( 92.31%) 38. (0.00001) RY*( 7) C 2 s( 0.16%)p 4.54( 0.71%)d99.99( 99.13%) 39. (0.00001) RY*( 8) C 2 s( 5.14%)p 1.04( 5.33%)d17.42( 89.54%) 40. (0.00001) RY*( 9) C 2 s( 0.08%)p 3.12( 0.26%)d99.99( 99.66%) 41. (0.00000) RY*(10) C 2 s( 95.18%)p 0.02( 2.12%)d 0.03( 2.70%) 42. (0.00082) RY*( 1) H 3 s( 99.72%)p 0.00( 0.28%) -0.0001 0.9986 0.0441 0.0104 0.0269 43. (0.00004) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.19%)p99.99( 99.81%) 46. (0.00055) RY*( 1) H 4 s( 99.33%)p 0.01( 0.67%) 0.0006 0.9966 -0.0757 0.0167 -0.0265 47. (0.00006) RY*( 2) H 4 s( 0.07%)p99.99( 99.93%) 48. (0.00005) RY*( 3) H 4 s( 0.24%)p99.99( 99.76%) 49. (0.00000) RY*( 4) H 4 s( 0.42%)p99.99( 99.58%) 50. (0.00061) RY*( 1) H 5 s( 99.82%)p 0.00( 0.18%) 0.0001 0.9991 0.0318 -0.0268 0.0097 51. (0.00006) RY*( 2) H 5 s( 0.06%)p99.99( 99.94%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00001) RY*( 4) H 5 s( 0.18%)p99.99( 99.82%) 54. (0.00357) RY*( 1) C 6 s( 1.31%)p72.74( 95.15%)d 2.71( 3.54%) 0.0000 0.0048 0.1134 -0.0144 -0.0041 -0.9711 -0.0273 -0.0878 0.0000 0.0000 0.1472 0.0000 0.0000 -0.1101 0.0404 55. (0.00306) RY*( 2) C 6 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0270 0.9542 0.0000 0.0079 -0.2978 0.0000 0.0000 56. (0.00144) RY*( 3) C 6 s( 59.73%)p 0.63( 37.79%)d 0.04( 2.48%) 0.0000 -0.0039 0.7728 0.0084 0.0228 0.0241 -0.0414 0.6125 0.0000 0.0000 -0.1006 0.0000 0.0000 -0.0685 -0.0998 57. (0.00036) RY*( 4) C 6 s( 27.28%)p 1.94( 52.89%)d 0.73( 19.83%) 0.0000 0.0126 0.5109 0.1075 -0.0220 0.1669 0.0363 -0.7066 0.0000 0.0000 -0.0238 0.0000 0.0000 -0.4442 -0.0217 58. (0.00007) RY*( 5) C 6 s( 14.82%)p 0.64( 9.47%)d 5.11( 75.71%) 59. (0.00002) RY*( 6) C 6 s( 0.00%)p 1.00( 8.89%)d10.25( 91.11%) 60. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 61. (0.00000) RY*( 8) C 6 s( 2.18%)p 0.96( 2.10%)d43.84( 95.72%) 62. (0.00001) RY*( 9) C 6 s( 2.26%)p 0.12( 0.28%)d43.05( 97.46%) 63. (0.00000) RY*(10) C 6 s( 92.35%)p 0.03( 2.66%)d 0.05( 4.99%) 64. (0.00068) RY*( 1) H 7 s( 99.73%)p 0.00( 0.27%) 0.0001 0.9987 0.0347 0.0299 0.0241 65. (0.00005) RY*( 2) H 7 s( 0.06%)p99.99( 99.94%) 66. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00068) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0001 0.9987 0.0347 0.0299 -0.0241 69. (0.00005) RY*( 2) H 8 s( 0.06%)p99.99( 99.94%) 70. (0.00004) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00034) RY*( 1) H 9 s( 99.52%)p 0.00( 0.48%) 0.0009 0.9976 -0.0309 0.0618 0.0000 73. (0.00005) RY*( 2) H 9 s( 0.25%)p99.99( 99.75%) 74. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 9 s( 0.29%)p99.99( 99.71%) 76. (0.00301) RY*( 1) C 10 s( 0.12%)p99.99( 90.25%)d80.01( 9.63%) 0.0000 0.0001 0.0346 -0.0027 -0.0014 -0.1544 -0.0191 -0.8146 0.0164 0.4630 -0.0167 -0.0096 -0.1528 0.1220 0.2402 77. (0.00260) RY*( 2) C 10 s( 0.60%)p99.99( 96.17%)d 5.33( 3.22%) 0.0000 -0.0056 0.0759 0.0159 0.0107 0.9403 -0.0134 -0.2445 -0.0139 -0.1317 0.0632 0.1274 -0.0189 0.1017 -0.0359 78. (0.00113) RY*( 3) C 10 s( 59.59%)p 0.64( 38.18%)d 0.04( 2.23%) 0.0000 -0.0033 0.7719 0.0017 0.0186 -0.1931 0.0252 -0.2239 0.0385 -0.5403 0.0101 0.0218 0.0985 0.0014 0.1097 79. (0.00029) RY*( 4) C 10 s( 25.27%)p 1.97( 49.88%)d 0.98( 24.85%) 0.0000 0.0122 0.4933 0.0960 -0.0191 0.1928 -0.0172 0.3299 -0.0284 0.5927 -0.0943 -0.0810 0.2165 -0.2992 0.3109 80. (0.00015) RY*( 5) C 10 s( 11.34%)p 1.08( 12.25%)d 6.74( 76.41%) 0.0000 0.0068 0.2620 0.2115 0.0087 -0.0988 -0.0066 0.1869 -0.0058 0.2786 0.3457 0.4646 -0.0963 0.5689 -0.3095 81. (0.00002) RY*( 6) C 10 s( 2.45%)p 2.13( 5.24%)d37.64( 92.31%) 82. (0.00001) RY*( 7) C 10 s( 0.16%)p 4.54( 0.71%)d99.99( 99.13%) 83. (0.00001) RY*( 8) C 10 s( 5.14%)p 1.04( 5.33%)d17.42( 89.54%) 84. (0.00001) RY*( 9) C 10 s( 0.08%)p 3.12( 0.26%)d99.99( 99.66%) 85. (0.00000) RY*(10) C 10 s( 95.18%)p 0.02( 2.12%)d 0.03( 2.70%) 86. (0.00082) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) -0.0001 0.9986 0.0441 0.0104 -0.0269 87. (0.00004) RY*( 2) H 11 s( 0.14%)p99.99( 99.86%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.19%)p99.99( 99.81%) 90. (0.00061) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0001 0.9991 0.0318 -0.0268 -0.0097 91. (0.00006) RY*( 2) H 12 s( 0.06%)p99.99( 99.94%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 12 s( 0.18%)p99.99( 99.82%) 94. (0.00055) RY*( 1) H 13 s( 99.33%)p 0.01( 0.67%) 0.0006 0.9966 -0.0757 0.0167 0.0265 95. (0.00006) RY*( 2) H 13 s( 0.07%)p99.99( 99.93%) 96. (0.00005) RY*( 3) H 13 s( 0.24%)p99.99( 99.76%) 97. (0.00000) RY*( 4) H 13 s( 0.42%)p99.99( 99.58%) 98. (0.00294) RY*( 1) O 14 s( 42.55%)p 1.17( 49.68%)d 0.18( 7.77%) 0.0000 -0.0007 0.6523 -0.0096 -0.0173 0.2274 -0.0090 -0.6669 0.0000 0.0000 0.2740 0.0000 0.0000 0.0475 0.0183 99. (0.00278) RY*( 2) O 14 s( 0.00%)p 1.00( 93.40%)d 0.07( 6.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9664 0.0000 -0.2474 -0.0690 0.0000 0.0000 100. (0.00122) RY*( 3) O 14 s( 32.42%)p 1.83( 59.36%)d 0.25( 8.22%) 0.0000 -0.0010 0.5686 0.0302 -0.0189 0.4635 -0.0034 0.6151 0.0000 0.0000 -0.2436 0.0000 0.0000 0.0658 -0.1362 101. (0.00004) RY*( 4) O 14 s( 12.60%)p 2.30( 28.92%)d 4.64( 58.48%) 102. (0.00003) RY*( 5) O 14 s( 0.00%)p 1.00( 2.84%)d34.18( 97.16%) 103. (0.00003) RY*( 6) O 14 s( 7.47%)p 4.92( 36.71%)d 7.47( 55.82%) 104. (0.00000) RY*( 7) O 14 s( 0.00%)p 1.00( 3.86%)d24.92( 96.14%) 105. (0.00000) RY*( 8) O 14 s( 95.10%)p 0.00( 0.24%)d 0.05( 4.66%) 106. (0.00000) RY*( 9) O 14 s( 9.76%)p 2.37( 23.12%)d 6.88( 67.12%) 107. (0.00001) RY*(10) O 14 s( 0.06%)p40.38( 2.32%)d99.99( 97.62%) 108. (0.00107) RY*( 1) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 109. (0.00106) RY*( 2) H 15 s( 86.23%)p 0.16( 13.77%) 0.0105 0.9286 -0.2220 -0.2972 0.0000 110. (0.00045) RY*( 3) H 15 s( 12.46%)p 7.02( 87.54%) -0.0020 0.3530 0.7754 0.5235 0.0000 111. (0.00001) RY*( 4) H 15 s( 1.55%)p63.47( 98.45%) 112. (0.02459) BD*( 1) N 1 - C 2 ( 33.38%) 0.5778* N 1 s( 27.81%)p 2.60( 72.16%)d 0.00( 0.03%) 0.0000 -0.5273 -0.0046 -0.0006 0.2327 -0.0049 0.4094 -0.0036 -0.7069 0.0058 -0.0039 0.0078 0.0127 0.0035 -0.0097 ( 66.62%) -0.8162* C 2 s( 20.37%)p 3.90( 79.45%)d 0.01( 0.17%) -0.0003 -0.4505 0.0285 -0.0016 -0.2645 -0.0266 -0.4162 -0.0171 0.7412 0.0318 -0.0094 0.0180 0.0277 0.0043 -0.0229 113. (0.01824) BD*( 1) N 1 - C 6 ( 32.69%) 0.5717* N 1 s( 27.26%)p 2.67( 72.71%)d 0.00( 0.03%) 0.0001 -0.5221 -0.0034 -0.0003 0.2509 -0.0085 -0.8149 0.0099 0.0000 0.0000 0.0080 0.0000 0.0000 0.0136 0.0085 ( 67.31%) -0.8204* C 6 s( 19.99%)p 3.99( 79.83%)d 0.01( 0.18%) -0.0004 -0.4461 0.0293 -0.0017 -0.2601 -0.0247 0.8536 0.0388 0.0000 0.0000 0.0200 0.0000 0.0000 0.0303 0.0213 114. (0.02459) BD*( 1) N 1 - C 10 ( 33.38%) 0.5778* N 1 s( 27.81%)p 2.60( 72.16%)d 0.00( 0.03%) 0.0000 -0.5273 -0.0046 -0.0006 0.2327 -0.0049 0.4094 -0.0036 0.7069 -0.0058 -0.0039 -0.0078 -0.0127 0.0035 -0.0097 ( 66.62%) -0.8162* C 10 s( 20.37%)p 3.90( 79.45%)d 0.01( 0.17%) -0.0003 -0.4505 0.0285 -0.0016 -0.2645 -0.0266 -0.4162 -0.0171 -0.7412 -0.0318 -0.0094 -0.0180 -0.0277 0.0043 -0.0229 115. (0.05246) BD*( 1) N 1 - O 14 ( 52.41%) 0.7239* N 1 s( 17.13%)p 4.83( 82.71%)d 0.01( 0.16%) 0.0000 0.4132 -0.0246 -0.0022 0.9085 0.0373 0.0152 0.0103 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0346 -0.0202 ( 47.59%) -0.6899* O 14 s( 18.11%)p 4.51( 81.72%)d 0.01( 0.17%) 0.0001 0.4250 -0.0211 -0.0009 -0.8957 -0.0195 -0.1203 0.0072 0.0000 0.0000 0.0218 0.0000 0.0000 0.0251 -0.0244 116. (0.00417) BD*( 1) C 2 - H 3 ( 35.83%) 0.5986* C 2 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0029 0.0002 -0.3254 0.0098 -0.4230 0.0211 -0.6671 -0.0056 -0.0090 -0.0115 -0.0157 0.0024 -0.0050 ( 64.17%) -0.8011* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0080 0.0090 0.0199 117. (0.00605) BD*( 1) C 2 - H 4 ( 36.30%) 0.6025* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) -0.0001 0.5149 0.0060 -0.0002 -0.8564 0.0040 0.0096 -0.0129 0.0108 0.0229 -0.0024 0.0043 -0.0002 0.0193 -0.0114 ( 63.70%) -0.7981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0229 0.0018 -0.0043 118. (0.00446) BD*( 1) C 2 - H 5 ( 36.74%) 0.6061* C 2 s( 26.26%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 0.5124 0.0032 -0.0003 0.2991 -0.0123 -0.8034 0.0040 -0.0350 0.0240 -0.0141 -0.0024 0.0058 -0.0133 -0.0113 ( 63.26%) -0.7954* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0056 0.0224 -0.0036 119. (0.00415) BD*( 1) C 6 - H 7 ( 35.91%) 0.5992* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 -0.5182 -0.0028 0.0002 -0.3129 0.0090 -0.3646 -0.0163 -0.7067 0.0169 -0.0050 -0.0135 -0.0104 -0.0019 -0.0137 ( 64.09%) -0.8006* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0009 0.0081 0.0132 0.0174 120. (0.00415) BD*( 1) C 6 - H 8 ( 35.91%) 0.5992* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0000 -0.5182 -0.0028 0.0002 -0.3129 0.0090 -0.3646 -0.0163 0.7067 -0.0169 -0.0050 0.0135 0.0104 -0.0019 -0.0137 ( 64.09%) -0.8006* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0009 0.0081 0.0132 -0.0174 121. (0.00429) BD*( 1) C 6 - H 9 ( 36.66%) 0.6055* C 6 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) -0.0001 0.5134 0.0062 -0.0003 -0.8573 0.0022 0.0051 0.0289 0.0000 0.0000 0.0056 0.0000 0.0000 0.0196 -0.0115 ( 63.34%) -0.7959* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 0.0229 -0.0047 0.0000 122. (0.00417) BD*( 1) C 10 - H 11 ( 35.83%) 0.5986* C 10 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0029 0.0002 -0.3254 0.0098 -0.4230 0.0211 0.6671 0.0056 -0.0090 0.0115 0.0157 0.0024 -0.0050 ( 64.17%) -0.8011* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0080 0.0090 -0.0199 123. (0.00446) BD*( 1) C 10 - H 12 ( 36.74%) 0.6061* C 10 s( 26.26%)p 2.81( 73.69%)d 0.00( 0.05%) 0.0000 0.5124 0.0032 -0.0003 0.2991 -0.0123 -0.8034 0.0040 0.0350 -0.0240 -0.0141 0.0024 -0.0058 -0.0133 -0.0113 ( 63.26%) -0.7954* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0056 0.0224 0.0036 124. (0.00605) BD*( 1) C 10 - H 13 ( 36.30%) 0.6025* C 10 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) -0.0001 0.5149 0.0060 -0.0002 -0.8564 0.0040 0.0096 -0.0129 -0.0108 -0.0229 -0.0024 -0.0043 0.0002 0.0193 -0.0114 ( 63.70%) -0.7981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0229 0.0018 0.0043 125. (0.00642) BD*( 1) O 14 - H 15 ( 24.06%) 0.4905* O 14 s( 22.48%)p 3.44( 77.43%)d 0.00( 0.09%) -0.0001 0.4738 -0.0160 0.0005 0.3334 0.0334 -0.8136 -0.0046 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0258 -0.0154 ( 75.94%) -0.8714* H 15 s( 99.75%)p 0.00( 0.25%) 0.9987 -0.0035 -0.0250 0.0432 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 ======================================================================================== 1. BD ( 1) N 1 - C 2 33.9 237.7 33.6 240.7 1.7 -- -- -- 3. BD ( 1) N 1 - C 10 146.1 237.7 146.4 240.7 1.7 -- -- -- 4. BD ( 1) N 1 - O 14 90.0 4.1 90.0 1.5 2.5 90.0 187.0 3.0 5. BD ( 1) C 2 - H 3 38.3 52.2 37.2 51.9 1.1 -- -- -- 8. BD ( 1) C 6 - H 7 34.8 49.7 35.2 51.4 1.1 -- -- -- 9. BD ( 1) C 6 - H 8 145.2 49.7 144.8 51.4 1.1 -- -- -- 10. BD ( 1) C 6 - H 9 90.0 179.1 90.0 177.7 1.4 -- -- -- 11. BD ( 1) C 10 - H 11 141.7 52.2 142.8 51.9 1.1 -- -- -- 14. BD ( 1) O 14 - H 15 90.0 290.6 90.0 294.1 3.5 -- -- -- 20. LP ( 1) O 14 -- -- 90.0 62.3 -- -- -- -- 21. LP ( 2) O 14 -- -- 0.0 0.0 -- -- -- -- 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 0.97 1.60 0.035 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.11 1.61 0.038 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) O 14 1.02 1.76 0.038 1. BD ( 1) N 1 - C 2 /113. BD*( 1) N 1 - C 6 0.79 1.00 0.025 1. BD ( 1) N 1 - C 2 /114. BD*( 1) N 1 - C 10 0.56 1.00 0.021 1. BD ( 1) N 1 - C 2 /120. BD*( 1) C 6 - H 8 0.88 1.23 0.029 1. BD ( 1) N 1 - C 2 /122. BD*( 1) C 10 - H 11 0.88 1.22 0.029 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 0.80 1.60 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.57 1.46 0.026 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.80 1.60 0.032 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.57 1.46 0.026 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) O 14 1.60 2.01 0.051 2. BD ( 1) N 1 - C 6 /112. BD*( 1) N 1 - C 2 0.71 0.99 0.024 2. BD ( 1) N 1 - C 6 /114. BD*( 1) N 1 - C 10 0.71 0.99 0.024 2. BD ( 1) N 1 - C 6 /118. BD*( 1) C 2 - H 5 1.00 1.20 0.031 2. BD ( 1) N 1 - C 6 /123. BD*( 1) C 10 - H 12 1.00 1.20 0.031 2. BD ( 1) N 1 - C 6 /125. BD*( 1) O 14 - H 15 1.42 1.17 0.036 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 1.11 1.61 0.038 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.97 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) O 14 1.02 1.76 0.038 3. BD ( 1) N 1 - C 10 /112. BD*( 1) N 1 - C 2 0.56 1.00 0.021 3. BD ( 1) N 1 - C 10 /113. BD*( 1) N 1 - C 6 0.79 1.00 0.025 3. BD ( 1) N 1 - C 10 /116. BD*( 1) C 2 - H 3 0.88 1.22 0.029 3. BD ( 1) N 1 - C 10 /119. BD*( 1) C 6 - H 7 0.88 1.23 0.029 4. BD ( 1) N 1 - O 14 / 33. RY*( 2) C 2 0.81 1.57 0.032 4. BD ( 1) N 1 - O 14 / 54. RY*( 1) C 6 0.95 1.59 0.035 4. BD ( 1) N 1 - O 14 / 77. RY*( 2) C 10 0.81 1.57 0.032 4. BD ( 1) N 1 - O 14 /117. BD*( 1) C 2 - H 4 0.92 1.30 0.031 4. BD ( 1) N 1 - O 14 /121. BD*( 1) C 6 - H 9 0.98 1.31 0.032 4. BD ( 1) N 1 - O 14 /124. BD*( 1) C 10 - H 13 0.92 1.30 0.031 5. BD ( 1) C 2 - H 3 /114. BD*( 1) N 1 - C 10 2.92 0.77 0.043 6. BD ( 1) C 2 - H 4 /115. BD*( 1) N 1 - O 14 4.36 0.66 0.048 7. BD ( 1) C 2 - H 5 /113. BD*( 1) N 1 - C 6 2.78 0.78 0.042 8. BD ( 1) C 6 - H 7 /114. BD*( 1) N 1 - C 10 2.87 0.76 0.042 9. BD ( 1) C 6 - H 8 /112. BD*( 1) N 1 - C 2 2.87 0.76 0.042 10. BD ( 1) C 6 - H 9 /115. BD*( 1) N 1 - O 14 3.67 0.65 0.044 11. BD ( 1) C 10 - H 11 /112. BD*( 1) N 1 - C 2 2.92 0.77 0.043 12. BD ( 1) C 10 - H 12 /113. BD*( 1) N 1 - C 6 2.78 0.78 0.042 13. BD ( 1) C 10 - H 13 /115. BD*( 1) N 1 - O 14 4.36 0.66 0.048 14. BD ( 1) O 14 - H 15 / 24. RY*( 3) N 1 1.10 2.47 0.047 14. BD ( 1) O 14 - H 15 /113. BD*( 1) N 1 - C 6 2.16 1.00 0.042 14. BD ( 1) O 14 - H 15 /115. BD*( 1) N 1 - O 14 0.71 0.88 0.023 15. CR ( 1) N 1 / 34. RY*( 3) C 2 0.88 15.37 0.104 15. CR ( 1) N 1 / 56. RY*( 3) C 6 0.79 15.43 0.098 15. CR ( 1) N 1 / 78. RY*( 3) C 10 0.88 15.37 0.104 15. CR ( 1) N 1 /115. BD*( 1) N 1 - O 14 0.96 14.48 0.107 16. CR ( 1) C 2 / 29. RY*( 8) N 1 0.59 11.30 0.073 16. CR ( 1) C 2 / 42. RY*( 1) H 3 0.58 10.76 0.071 16. CR ( 1) C 2 / 46. RY*( 1) H 4 0.54 10.76 0.068 16. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 17. CR ( 1) C 6 / 30. RY*( 9) N 1 0.82 11.23 0.086 17. CR ( 1) C 6 / 64. RY*( 1) H 7 0.57 10.76 0.070 17. CR ( 1) C 6 / 68. RY*( 1) H 8 0.57 10.76 0.070 17. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.77 0.067 18. CR ( 1) C 10 / 29. RY*( 8) N 1 0.59 11.30 0.073 18. CR ( 1) C 10 / 86. RY*( 1) H 11 0.58 10.76 0.071 18. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 18. CR ( 1) C 10 / 94. RY*( 1) H 13 0.54 10.76 0.068 19. CR ( 1) O 14 / 22. RY*( 1) N 1 0.89 20.32 0.120 20. LP ( 1) O 14 / 22. RY*( 1) N 1 2.79 1.97 0.066 20. LP ( 1) O 14 /112. BD*( 1) N 1 - C 2 1.70 0.94 0.036 20. LP ( 1) O 14 /114. BD*( 1) N 1 - C 10 1.70 0.94 0.036 20. LP ( 1) O 14 /121. BD*( 1) C 6 - H 9 0.84 1.16 0.028 21. LP ( 2) O 14 / 23. RY*( 2) N 1 1.58 2.21 0.053 21. LP ( 2) O 14 /108. RY*( 1) H 15 1.82 2.60 0.062 21. LP ( 2) O 14 /112. BD*( 1) N 1 - C 2 3.16 0.58 0.038 21. LP ( 2) O 14 /114. BD*( 1) N 1 - C 10 3.16 0.58 0.038 21. LP ( 2) O 14 /117. BD*( 1) C 2 - H 4 0.87 0.79 0.024 21. LP ( 2) O 14 /124. BD*( 1) C 10 - H 13 0.87 0.79 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H10NO) 1. BD ( 1) N 1 - C 2 1.98882 -0.94791 76(v),99(v),55(v),122(v) 120(v),113(g),114(g) 2. BD ( 1) N 1 - C 6 1.98389 -0.93835 98(v),125(v),118(v),123(v) 32(v),76(v),112(g),114(g) 33(v),77(v) 3. BD ( 1) N 1 - C 10 1.98882 -0.94791 32(v),99(v),55(v),116(v) 119(v),113(g),112(g) 4. BD ( 1) N 1 - O 14 1.98944 -1.03984 121(v),54(v),117(v),124(v) 33(v),77(v) 5. BD ( 1) C 2 - H 3 1.98938 -0.72330 114(v) 6. BD ( 1) C 2 - H 4 1.98297 -0.72693 115(v) 7. BD ( 1) C 2 - H 5 1.98922 -0.72846 113(v) 8. BD ( 1) C 6 - H 7 1.98920 -0.71641 114(v) 9. BD ( 1) C 6 - H 8 1.98920 -0.71641 112(v) 10. BD ( 1) C 6 - H 9 1.98437 -0.72172 115(v) 11. BD ( 1) C 10 - H 11 1.98938 -0.72330 112(v) 12. BD ( 1) C 10 - H 12 1.98922 -0.72846 113(v) 13. BD ( 1) C 10 - H 13 1.98297 -0.72693 115(v) 14. BD ( 1) O 14 - H 15 1.99076 -0.94965 113(v),24(v),115(g) 15. CR ( 1) N 1 1.99941 -14.55518 115(g),34(v),78(v),56(v) 16. CR ( 1) C 2 1.99943 -10.30624 29(v),42(v),46(v),50(v) 17. CR ( 1) C 6 1.99943 -10.29943 30(v),64(v),68(v),72(v) 18. CR ( 1) C 10 1.99943 -10.30624 29(v),86(v),94(v),90(v) 19. CR ( 1) O 14 1.99987 -19.23526 22(v) 20. LP ( 1) O 14 1.98508 -0.88785 22(v),112(v),114(v),121(r) 21. LP ( 2) O 14 1.97230 -0.53274 112(v),114(v),108(v),23(v) 117(r),124(r) 22. RY*( 1) N 1 0.00279 1.08601 23. RY*( 2) N 1 0.00216 1.67416 24. RY*( 3) N 1 0.00121 1.52320 25. RY*( 4) N 1 0.00095 1.99264 26. RY*( 5) N 1 0.00074 1.60782 27. RY*( 6) N 1 0.00070 1.92754 28. RY*( 7) N 1 0.00064 1.93968 29. RY*( 8) N 1 0.00044 0.99774 30. RY*( 9) N 1 0.00027 0.92996 31. RY*( 10) N 1 0.00000 3.72834 32. RY*( 1) C 2 0.00301 0.66043 33. RY*( 2) C 2 0.00260 0.52518 34. RY*( 3) C 2 0.00113 0.81830 35. RY*( 4) C 2 0.00029 1.00207 36. RY*( 5) C 2 0.00015 1.94437 37. RY*( 6) C 2 0.00002 1.98492 38. RY*( 7) C 2 0.00001 2.04334 39. RY*( 8) C 2 0.00001 1.99636 40. RY*( 9) C 2 0.00001 2.02248 41. RY*( 10) C 2 0.00000 3.88582 42. RY*( 1) H 3 0.00082 0.45473 43. RY*( 2) H 3 0.00004 2.15900 44. RY*( 3) H 3 0.00005 2.16351 45. RY*( 4) H 3 0.00000 2.74750 46. RY*( 1) H 4 0.00055 0.45824 47. RY*( 2) H 4 0.00006 2.15876 48. RY*( 3) H 4 0.00005 2.15689 49. RY*( 4) H 4 0.00000 2.73885 50. RY*( 1) H 5 0.00061 0.45282 51. RY*( 2) H 5 0.00006 2.14322 52. RY*( 3) H 5 0.00005 2.14353 53. RY*( 4) H 5 0.00001 2.75853 54. RY*( 1) C 6 0.00357 0.54698 55. RY*( 2) C 6 0.00306 0.65169 56. RY*( 3) C 6 0.00144 0.87982 57. RY*( 4) C 6 0.00036 0.95054 58. RY*( 5) C 6 0.00007 2.11563 59. RY*( 6) C 6 0.00002 1.97362 60. RY*( 7) C 6 0.00001 2.06318 61. RY*( 8) C 6 0.00000 1.92089 62. RY*( 9) C 6 0.00001 2.08313 63. RY*( 10) C 6 0.00000 3.84037 64. RY*( 1) H 7 0.00068 0.46280 65. RY*( 2) H 7 0.00005 2.16676 66. RY*( 3) H 7 0.00004 2.17249 67. RY*( 4) H 7 0.00000 2.76293 68. RY*( 1) H 8 0.00068 0.46280 69. RY*( 2) H 8 0.00005 2.16676 70. RY*( 3) H 8 0.00004 2.17249 71. RY*( 4) H 8 0.00000 2.76293 72. RY*( 1) H 9 0.00034 0.46712 73. RY*( 2) H 9 0.00005 2.14735 74. RY*( 3) H 9 0.00006 2.16007 75. RY*( 4) H 9 0.00001 2.76339 76. RY*( 1) C 10 0.00301 0.66043 77. RY*( 2) C 10 0.00260 0.52518 78. RY*( 3) C 10 0.00113 0.81830 79. RY*( 4) C 10 0.00029 1.00207 80. RY*( 5) C 10 0.00015 1.94437 81. RY*( 6) C 10 0.00002 1.98492 82. RY*( 7) C 10 0.00001 2.04334 83. RY*( 8) C 10 0.00001 1.99636 84. RY*( 9) C 10 0.00001 2.02248 85. RY*( 10) C 10 0.00000 3.88582 86. RY*( 1) H 11 0.00082 0.45473 87. RY*( 2) H 11 0.00004 2.15900 88. RY*( 3) H 11 0.00005 2.16351 89. RY*( 4) H 11 0.00000 2.74750 90. RY*( 1) H 12 0.00061 0.45282 91. RY*( 2) H 12 0.00006 2.14322 92. RY*( 3) H 12 0.00005 2.14353 93. RY*( 4) H 12 0.00001 2.75853 94. RY*( 1) H 13 0.00055 0.45824 95. RY*( 2) H 13 0.00006 2.15876 96. RY*( 3) H 13 0.00005 2.15689 97. RY*( 4) H 13 0.00000 2.73885 98. RY*( 1) O 14 0.00294 1.07441 99. RY*( 2) O 14 0.00278 0.81501 100. RY*( 3) O 14 0.00122 1.29629 101. RY*( 4) O 14 0.00004 1.65547 102. RY*( 5) O 14 0.00003 1.74957 103. RY*( 6) O 14 0.00003 1.65662 104. RY*( 7) O 14 0.00000 1.83061 105. RY*( 8) O 14 0.00000 3.43261 106. RY*( 9) O 14 0.00000 1.92694 107. RY*( 10) O 14 0.00001 1.97895 108. RY*( 1) H 15 0.00107 2.06922 109. RY*( 2) H 15 0.00106 0.78023 110. RY*( 3) H 15 0.00045 1.95031 111. RY*( 4) H 15 0.00001 2.70753 112. BD*( 1) N 1 - C 2 0.02459 0.04790 113. BD*( 1) N 1 - C 6 0.01824 0.04988 114. BD*( 1) N 1 - C 10 0.02459 0.04790 115. BD*( 1) N 1 - O 14 0.05246 -0.07180 116. BD*( 1) C 2 - H 3 0.00417 0.27441 117. BD*( 1) C 2 - H 4 0.00605 0.26192 118. BD*( 1) C 2 - H 5 0.00446 0.25775 119. BD*( 1) C 6 - H 7 0.00415 0.28037 120. BD*( 1) C 6 - H 8 0.00415 0.28037 121. BD*( 1) C 6 - H 9 0.00429 0.26867 122. BD*( 1) C 10 - H 11 0.00417 0.27441 123. BD*( 1) C 10 - H 12 0.00446 0.25775 124. BD*( 1) C 10 - H 13 0.00605 0.26192 125. BD*( 1) O 14 - H 15 0.00642 0.23301 ------------------------------- Total Lewis 41.78257 ( 99.4823%) Valence non-Lewis 0.16826 ( 0.4006%) Rydberg non-Lewis 0.04916 ( 0.1171%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C3H10N1O1(1+)|MOM1 2|21-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| [N(CH3)3(CH2OH)]+ MOs||1,1|N,0,0.00350116,-0.00374399,0.|C,0,0.4516126 ,-0.7126393,-1.24849097|H,0,0.0377566,-0.17996888,-2.10332435|H,0,1.54 1867,-0.71110152,-1.27797514|H,0,0.08213772,-1.73874069,-1.2182002|C,0 ,0.4516126,1.43374123,0.|H,0,0.05010984,1.90785365,-0.89412087|H,0,0.0 5010984,1.90785365,0.89412087|H,0,1.54114788,1.4512451,0.|C,0,0.451612 6,-0.7126393,1.24849097|H,0,0.0377566,-0.17996888,2.10332435|H,0,0.082 13772,-1.73874069,1.2182002|H,0,1.541867,-0.71110152,1.27797514|O,0,-1 .41939533,0.0978951,0.|H,0,-1.76326256,-0.81505882,0.||Version=EM64W-G 09RevD.01|State=1-A'|HF=-250.0262798|RMSD=2.761e-009|Dipole=0.5110635, -0.5661313,0.|Quadrupole=-1.2873097,1.1534686,0.1338411,2.3052401,0.,0 .|PG=CS [SG(C1H2N1O1),X(C2H8)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 17:28:59 2014.