Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\Projec t\[N(CH3)3(CH2OH)]+\[N(CH3)3(CHOH)]+_FREQ_MOIN.chk ---------------------------------------------------- # b3lyp/6-31+g(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=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------------- [N(CH3)3(CH2OH)]+_FREQ_MOIN --------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.42001 -0.87286 1.23733 H 1.33873 -1.45901 1.21694 H 0.40493 -0.23007 2.11831 H -0.45215 -1.52337 1.23177 C 1.57174 0.9278 -0.0008 H 2.48183 0.32801 0.00024 H 1.54015 1.54958 -0.89635 H 1.5396 1.55186 0.89314 C 0.42057 -0.87576 -1.23524 H -0.45142 -1.52647 -1.22843 H 0.40558 -0.23504 -2.11773 H 1.33944 -1.46163 -1.2132 C -0.87988 0.83996 -0.00128 H -0.84118 1.46737 0.89714 H -0.84095 1.46487 -0.90143 O -1.94505 -0.05448 -0.00019 H -2.79343 0.41135 0.00086 N 0.38494 -0.00236 0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089973 0.000000 3 H 1.090653 1.787385 0.000000 4 H 1.088048 1.792091 1.786939 0.000000 5 C 2.470189 2.689622 2.681935 3.409336 0.000000 6 H 2.687675 2.445507 3.018478 3.681370 1.089957 7 H 3.416942 3.682143 3.680223 4.235693 1.090690 8 H 2.692804 3.034887 2.442091 3.679501 1.090692 9 C 2.472577 2.682610 3.415185 2.695770 2.470193 10 H 2.695659 3.031339 3.689805 2.460198 3.409354 11 H 3.415178 3.672721 4.236041 3.689796 2.682068 12 H 2.682748 2.430148 3.672744 3.031744 2.689471 13 C 2.481453 3.419290 2.699697 2.699757 2.453189 14 H 2.680108 3.663054 2.434205 3.034441 2.630513 15 H 3.410175 4.217532 3.680203 3.692056 2.630710 16 O 2.791895 3.773232 3.168792 2.429835 3.651391 17 H 3.674811 4.695938 3.889027 3.277174 4.395616 18 N 1.513253 2.124254 2.130587 2.128702 1.507880 6 7 8 9 10 6 H 0.000000 7 H 1.784058 0.000000 8 H 1.784058 1.789483 0.000000 9 C 2.687800 2.692687 3.416948 0.000000 10 H 3.681399 3.679499 4.235717 1.088047 0.000000 11 H 3.018878 2.442105 3.680256 1.090653 1.786924 12 H 2.445472 3.034480 3.682098 1.089973 1.792095 13 C 3.400464 2.676041 2.675933 2.481437 2.699904 14 H 3.625593 2.982285 2.382274 3.410177 3.692293 15 H 3.625782 2.382602 2.982453 2.679814 3.034268 16 O 4.443369 3.939880 3.939679 2.792135 2.430281 17 H 5.275918 4.569509 4.568593 3.676193 3.278916 18 N 2.122761 2.132252 2.132247 1.513269 2.128734 11 12 13 14 15 11 H 0.000000 12 H 1.787392 0.000000 13 C 2.699513 3.419274 0.000000 14 H 3.679945 4.217541 1.096490 0.000000 15 H 2.433698 3.662741 1.096495 1.798572 0.000000 16 O 3.168914 3.773502 1.390903 2.083203 2.083195 17 H 3.890998 4.697081 1.960971 2.393700 2.395043 18 N 2.130594 2.124258 1.519621 2.113825 2.113803 16 17 18 16 O 0.000000 17 H 0.967858 0.000000 18 N 2.330563 3.205176 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641304 2.7280994 2.7172293 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7169519899 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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. SCF Done: E(RB3LYP) = -289.400519178 A.U. after 11 cycles Convg = 0.4284D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35200 -14.64538 -10.47370 -10.41541 -10.40635 Alpha occ. eigenvalues -- -10.40634 -1.24468 -1.17812 -0.92502 -0.91984 Alpha occ. eigenvalues -- -0.91150 -0.80086 -0.73655 -0.70381 -0.70346 Alpha occ. eigenvalues -- -0.66478 -0.64303 -0.60559 -0.59299 -0.58815 Alpha occ. eigenvalues -- -0.57742 -0.57404 -0.57397 -0.54708 -0.47530 Alpha virt. eigenvalues -- -0.15220 -0.13564 -0.11792 -0.11473 -0.11384 Alpha virt. eigenvalues -- -0.09973 -0.09712 -0.09182 -0.07435 -0.06962 Alpha virt. eigenvalues -- -0.04690 -0.04140 -0.03270 -0.02845 -0.02524 Alpha virt. eigenvalues -- -0.02007 -0.01440 0.00917 0.01376 0.01472 Alpha virt. eigenvalues -- 0.01806 0.02177 0.02789 0.03113 0.05097 Alpha virt. eigenvalues -- 0.06381 0.07175 0.09581 0.10443 0.10993 Alpha virt. eigenvalues -- 0.11958 0.12065 0.12914 0.14399 0.15059 Alpha virt. eigenvalues -- 0.17310 0.21043 0.21109 0.22240 0.23743 Alpha virt. eigenvalues -- 0.35729 0.41947 0.42625 0.46235 0.48339 Alpha virt. eigenvalues -- 0.48558 0.50529 0.56398 0.56783 0.60577 Alpha virt. eigenvalues -- 0.62900 0.63509 0.67264 0.71497 0.73089 Alpha virt. eigenvalues -- 0.73425 0.76862 0.79818 0.80801 0.80844 Alpha virt. eigenvalues -- 0.83113 0.83867 0.84715 0.86361 0.91464 Alpha virt. eigenvalues -- 0.94107 0.95134 0.96181 1.01817 1.03604 Alpha virt. eigenvalues -- 1.06337 1.08028 1.09942 1.19496 1.27463 Alpha virt. eigenvalues -- 1.29501 1.30406 1.31257 1.32876 1.38864 Alpha virt. eigenvalues -- 1.44683 1.47719 1.62329 1.66086 1.66925 Alpha virt. eigenvalues -- 1.68457 1.68607 1.72241 1.72470 1.77706 Alpha virt. eigenvalues -- 1.79848 1.81455 1.82683 1.83548 1.84413 Alpha virt. eigenvalues -- 1.86867 1.87253 1.88245 1.90149 1.93512 Alpha virt. eigenvalues -- 1.94441 1.94720 1.96248 1.99770 1.99938 Alpha virt. eigenvalues -- 2.17162 2.18873 2.19125 2.21487 2.23963 Alpha virt. eigenvalues -- 2.29502 2.37890 2.38609 2.42427 2.47011 Alpha virt. eigenvalues -- 2.47154 2.49922 2.51972 2.53096 2.53874 Alpha virt. eigenvalues -- 2.56364 2.57792 2.64554 2.67903 2.70503 Alpha virt. eigenvalues -- 2.71286 2.74969 2.76497 2.77553 2.80935 Alpha virt. eigenvalues -- 2.85207 3.09293 3.10546 3.11058 3.12210 Alpha virt. eigenvalues -- 3.22318 3.23239 3.24662 3.27124 3.27148 Alpha virt. eigenvalues -- 3.32525 3.32628 3.37357 4.03017 4.17217 Alpha virt. eigenvalues -- 4.39851 4.40661 4.42248 4.44747 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35200 -14.64538 -10.47370 -10.41541 -10.40635 1 1 C 1S 0.00001 -0.00001 -0.00010 -0.00043 -0.37925 2 2S -0.00001 -0.00007 -0.00027 -0.00029 -0.01947 3 2PX -0.00005 -0.00001 0.00009 -0.00008 -0.00002 4 2PY -0.00003 0.00015 -0.00012 -0.00008 -0.00024 5 2PZ -0.00003 -0.00021 0.00004 0.00003 0.00043 6 3S -0.00012 0.00019 0.00028 0.00041 0.00757 7 3PX 0.00008 0.00003 -0.00102 0.00099 0.00012 8 3PY 0.00037 0.00010 0.00050 0.00032 -0.00020 9 3PZ -0.00001 -0.00014 0.00057 0.00045 -0.00124 10 4S -0.00184 0.00029 0.00406 0.00501 0.00950 11 4PX 0.00015 -0.00004 -0.00106 0.00054 -0.00005 12 4PY -0.00038 0.00005 0.00088 0.00109 0.00106 13 4PZ 0.00021 -0.00008 -0.00056 -0.00072 -0.00275 14 5XX 0.00004 -0.00001 -0.00004 -0.00003 0.00322 15 5YY 0.00002 0.00009 -0.00004 -0.00002 0.00326 16 5ZZ 0.00005 0.00018 -0.00010 -0.00009 0.00340 17 5XY -0.00003 0.00000 -0.00006 0.00007 0.00000 18 5XZ 0.00002 0.00000 0.00003 -0.00003 -0.00001 19 5YZ 0.00002 -0.00016 -0.00002 -0.00002 -0.00001 20 2 H 1S -0.00001 -0.00003 0.00003 -0.00004 0.00000 21 2S 0.00009 0.00007 0.00067 -0.00163 -0.00237 22 3PX 0.00001 0.00001 -0.00002 -0.00003 -0.00003 23 3PY -0.00001 -0.00003 0.00002 -0.00011 0.00002 24 3PZ 0.00001 0.00004 -0.00003 0.00004 0.00012 25 3 H 1S -0.00005 -0.00002 -0.00006 -0.00004 0.00003 26 2S -0.00004 0.00009 -0.00152 -0.00154 -0.00050 27 3PX -0.00002 0.00000 0.00008 -0.00008 0.00000 28 3PY 0.00000 -0.00002 -0.00005 -0.00006 -0.00004 29 3PZ 0.00001 0.00005 0.00008 0.00008 -0.00006 30 4 H 1S 0.00005 -0.00003 -0.00001 0.00001 0.00002 31 2S 0.00044 0.00010 -0.00161 0.00066 -0.00247 32 3PX -0.00002 -0.00001 0.00004 0.00001 0.00001 33 3PY 0.00001 -0.00003 -0.00012 0.00002 0.00002 34 3PZ -0.00002 0.00004 0.00004 -0.00003 0.00014 35 5 C 1S 0.00000 -0.00002 -0.00007 0.99314 0.00018 36 2S 0.00000 -0.00009 -0.00020 0.05067 -0.00014 37 2PX 0.00001 -0.00021 0.00009 -0.00082 0.00000 38 2PY 0.00000 -0.00017 -0.00003 -0.00061 0.00004 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 3S 0.00009 0.00043 0.00022 -0.02149 0.00027 41 3PX -0.00004 -0.00020 -0.00042 0.00295 0.00032 42 3PY 0.00008 -0.00015 0.00093 0.00218 -0.00018 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00138 44 4S 0.00221 0.00055 0.00500 -0.02004 0.00373 45 4PX -0.00053 -0.00014 -0.00154 0.00523 -0.00056 46 4PY -0.00042 -0.00012 -0.00027 0.00414 -0.00088 47 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00086 48 5XX -0.00001 0.00016 0.00005 -0.00878 -0.00004 49 5YY 0.00001 0.00009 -0.00005 -0.00868 -0.00002 50 5ZZ 0.00000 -0.00001 -0.00006 -0.00857 -0.00002 51 5XY 0.00000 0.00016 -0.00005 -0.00018 0.00001 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00010 54 6 H 1S 0.00001 -0.00003 0.00001 -0.00003 -0.00003 55 2S 0.00019 0.00004 0.00055 0.00236 -0.00082 56 3PX -0.00001 0.00005 -0.00003 0.00009 0.00004 57 3PY 0.00000 0.00002 -0.00002 -0.00015 0.00003 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 59 7 H 1S 0.00001 -0.00003 -0.00001 -0.00003 -0.00005 60 2S 0.00002 0.00005 -0.00132 0.00241 -0.00172 61 3PX 0.00000 0.00004 0.00009 -0.00007 0.00004 62 3PY 0.00000 0.00004 0.00001 0.00007 0.00011 63 3PZ -0.00001 -0.00001 -0.00004 -0.00016 0.00003 64 8 H 1S 0.00001 -0.00003 -0.00001 -0.00003 0.00003 65 2S 0.00002 0.00005 -0.00132 0.00241 0.00123 66 3PX 0.00000 0.00004 0.00009 -0.00007 -0.00003 67 3PY 0.00000 0.00004 0.00001 0.00007 -0.00007 68 3PZ 0.00001 0.00001 0.00004 0.00016 0.00001 69 9 C 1S 0.00001 -0.00001 -0.00010 -0.00043 0.91791 70 2S -0.00002 -0.00007 -0.00027 -0.00029 0.04693 71 2PX -0.00005 -0.00001 0.00009 -0.00008 0.00003 72 2PY -0.00003 0.00015 -0.00012 -0.00008 0.00059 73 2PZ 0.00003 0.00021 -0.00004 -0.00003 0.00083 74 3S -0.00012 0.00019 0.00028 0.00041 -0.02005 75 3PX 0.00008 0.00003 -0.00102 0.00098 0.00019 76 3PY 0.00037 0.00010 0.00050 0.00032 -0.00145 77 3PZ 0.00001 0.00014 -0.00057 -0.00045 -0.00311 78 4S -0.00183 0.00029 0.00407 0.00501 -0.01961 79 4PX 0.00015 -0.00004 -0.00106 0.00054 0.00020 80 4PY -0.00038 0.00005 0.00089 0.00110 -0.00346 81 4PZ -0.00020 0.00008 0.00056 0.00072 -0.00537 82 5XX 0.00004 -0.00001 -0.00004 -0.00003 -0.00790 83 5YY 0.00002 0.00009 -0.00004 -0.00002 -0.00798 84 5ZZ 0.00005 0.00018 -0.00010 -0.00009 -0.00813 85 5XY -0.00003 0.00000 -0.00006 0.00007 0.00000 86 5XZ -0.00002 0.00000 -0.00003 0.00003 0.00001 87 5YZ -0.00002 0.00016 0.00002 0.00002 -0.00015 88 10 H 1S 0.00005 -0.00003 -0.00001 0.00001 0.00001 89 2S 0.00044 0.00010 -0.00161 0.00066 0.00276 90 3PX -0.00002 -0.00001 0.00004 0.00001 -0.00011 91 3PY 0.00001 -0.00003 -0.00012 0.00002 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1 1 C 1S 1.99242 2 2S 0.69286 3 2PX 0.77436 4 2PY 0.69912 5 2PZ 0.62095 6 3S 0.63494 7 3PX 0.34751 8 3PY 0.26357 9 3PZ 0.17148 10 4S 0.04370 11 4PX 0.00831 12 4PY 0.00391 13 4PZ -0.00591 14 5XX -0.00844 15 5YY -0.01211 16 5ZZ -0.00600 17 5XY 0.00964 18 5XZ 0.00175 19 5YZ 0.01368 20 2 H 1S 0.52827 21 2S 0.25545 22 3PX 0.00615 23 3PY 0.00394 24 3PZ 0.00166 25 3 H 1S 0.52903 26 2S 0.25610 27 3PX 0.00233 28 3PY 0.00344 29 3PZ 0.00594 30 4 H 1S 0.52319 31 2S 0.22973 32 3PX 0.00638 33 3PY 0.00412 34 3PZ 0.00164 35 5 C 1S 1.99240 36 2S 0.69204 37 2PX 0.63883 38 2PY 0.69027 39 2PZ 0.76691 40 3S 0.63170 41 3PX 0.19048 42 3PY 0.24997 43 3PZ 0.34144 44 4S 0.03312 45 4PX -0.00543 46 4PY -0.00229 47 4PZ 0.01079 48 5XX -0.00590 49 5YY -0.01192 50 5ZZ -0.00889 51 5XY 0.01347 52 5XZ 0.00176 53 5YZ 0.01031 54 6 H 1S 0.52675 55 2S 0.24657 56 3PX 0.00621 57 3PY 0.00324 58 3PZ 0.00230 59 7 H 1S 0.52757 60 2S 0.25333 61 3PX 0.00173 62 3PY 0.00407 63 3PZ 0.00597 64 8 H 1S 0.52757 65 2S 0.25334 66 3PX 0.00173 67 3PY 0.00408 68 3PZ 0.00596 69 9 C 1S 1.99242 70 2S 0.69286 71 2PX 0.77435 72 2PY 0.69866 73 2PZ 0.62142 74 3S 0.63495 75 3PX 0.34750 76 3PY 0.26303 77 3PZ 0.17203 78 4S 0.04376 79 4PX 0.00832 80 4PY 0.00386 81 4PZ -0.00585 82 5XX -0.00844 83 5YY -0.01210 84 5ZZ -0.00601 85 5XY 0.00964 86 5XZ 0.00174 87 5YZ 0.01368 88 10 H 1S 0.52319 89 2S 0.22972 90 3PX 0.00637 91 3PY 0.00412 92 3PZ 0.00164 93 11 H 1S 0.52903 94 2S 0.25607 95 3PX 0.00233 96 3PY 0.00343 97 3PZ 0.00596 98 12 H 1S 0.52827 99 2S 0.25546 100 3PX 0.00615 101 3PY 0.00394 102 3PZ 0.00166 103 13 C 1S 1.99254 104 2S 0.70040 105 2PX 0.56837 106 2PY 0.65494 107 2PZ 0.79158 108 3S 0.51181 109 3PX 0.07663 110 3PY 0.16049 111 3PZ 0.31624 112 4S 0.02634 113 4PX 0.00160 114 4PY 0.01262 115 4PZ 0.01098 116 5XX 0.00324 117 5YY -0.00780 118 5ZZ -0.00973 119 5XY 0.02280 120 5XZ 0.00931 121 5YZ 0.01927 122 14 H 1S 0.53637 123 2S 0.26977 124 3PX 0.00115 125 3PY 0.00389 126 3PZ 0.00606 127 15 H 1S 0.53637 128 2S 0.26974 129 3PX 0.00115 130 3PY 0.00388 131 3PZ 0.00608 132 16 O 1S 1.99198 133 2S 0.88866 134 2PX 0.82284 135 2PY 0.96182 136 2PZ 1.15717 137 3S 1.01731 138 3PX 0.40407 139 3PY 0.53354 140 3PZ 0.69094 141 4S -0.03815 142 4PX 0.00824 143 4PY 0.02127 144 4PZ 0.06800 145 5XX 0.00504 146 5YY -0.00835 147 5ZZ -0.01537 148 5XY 0.01092 149 5XZ 0.00143 150 5YZ 0.00302 151 17 H 1S 0.47780 152 2S 0.07196 153 3PX 0.01894 154 3PY 0.01048 155 3PZ 0.01081 156 18 N 1S 1.99181 157 2S 0.77901 158 2PX 0.82205 159 2PY 0.82150 160 2PZ 0.82873 161 3S 0.90799 162 3PX 0.41193 163 3PY 0.42217 164 3PZ 0.43306 165 4S -0.06243 166 4PX 0.09274 167 4PY 0.06073 168 4PZ 0.05488 169 5XX -0.00407 170 5YY -0.00571 171 5ZZ -0.00325 172 5XY 0.01262 173 5XZ 0.00790 174 5YZ 0.01214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325007 0.408096 0.394797 0.406636 -0.107510 -0.017129 2 H 0.408096 0.479341 -0.021792 -0.020103 -0.016524 0.001437 3 H 0.394797 -0.021792 0.478448 -0.019905 -0.015681 -0.000255 4 H 0.406636 -0.020103 -0.019905 0.440905 0.013430 0.000109 5 C -0.107510 -0.016524 -0.015681 0.013430 5.214842 0.403173 6 H -0.017129 0.001437 -0.000255 0.000109 0.403173 0.464377 7 H 0.016290 0.000096 0.000078 -0.000151 0.401390 -0.020860 8 H -0.018148 -0.000294 0.001164 0.000094 0.401397 -0.020859 9 C -0.162156 -0.020825 0.019137 -0.015236 -0.107412 -0.017134 10 H -0.015236 -0.000338 0.000087 0.001012 0.013432 0.000109 11 H 0.019136 0.000124 -0.000171 0.000087 -0.015684 -0.000254 12 H -0.020833 0.001310 0.000124 -0.000337 -0.016510 0.001438 13 C -0.130101 0.018469 -0.020708 -0.013696 -0.104936 0.017489 14 H -0.036907 0.000092 0.001415 0.000007 -0.003818 0.000034 15 H 0.018920 -0.000121 0.000051 -0.000002 -0.003870 0.000033 16 O -0.016472 0.000775 -0.001119 -0.001305 0.011198 -0.000107 17 H 0.001577 0.000000 -0.000055 -0.000030 0.000243 0.000004 18 N 0.179753 -0.034269 -0.018767 -0.026470 0.161897 -0.026533 7 8 9 10 11 12 1 C 0.016290 -0.018148 -0.162156 -0.015236 0.019136 -0.020833 2 H 0.000096 -0.000294 -0.020825 -0.000338 0.000124 0.001310 3 H 0.000078 0.001164 0.019137 0.000087 -0.000171 0.000124 4 H -0.000151 0.000094 -0.015236 0.001012 0.000087 -0.000337 5 C 0.401390 0.401397 -0.107412 0.013432 -0.015684 -0.016510 6 H -0.020860 -0.020859 -0.017134 0.000109 -0.000254 0.001438 7 H 0.475933 -0.022088 -0.018138 0.000095 0.001164 -0.000295 8 H -0.022088 0.475952 0.016291 -0.000151 0.000077 0.000096 9 C -0.018138 0.016291 5.324994 0.406590 0.394822 0.408111 10 H 0.000095 -0.000151 0.406590 0.440897 -0.019903 -0.020101 11 H 0.001164 0.000077 0.394822 -0.019903 0.478423 -0.021791 12 H -0.000295 0.000096 0.408111 -0.020101 -0.021791 0.479348 13 C -0.014441 -0.014438 -0.130325 -0.013654 -0.020736 0.018447 14 H -0.000443 0.002276 0.018916 -0.000002 0.000051 -0.000121 15 H 0.002275 -0.000442 -0.036921 0.000007 0.001418 0.000092 16 O -0.000333 -0.000333 -0.016427 -0.001289 -0.001123 0.000769 17 H -0.000010 -0.000010 0.001562 -0.000029 -0.000055 0.000000 18 N -0.027892 -0.027901 0.179959 -0.026479 -0.018765 -0.034269 13 14 15 16 17 18 1 C -0.130101 -0.036907 0.018920 -0.016472 0.001577 0.179753 2 H 0.018469 0.000092 -0.000121 0.000775 0.000000 -0.034269 3 H -0.020708 0.001415 0.000051 -0.001119 -0.000055 -0.018767 4 H -0.013696 0.000007 -0.000002 -0.001305 -0.000030 -0.026470 5 C -0.104936 -0.003818 -0.003870 0.011198 0.000243 0.161897 6 H 0.017489 0.000034 0.000033 -0.000107 0.000004 -0.026533 7 H -0.014441 -0.000443 0.002275 -0.000333 -0.000010 -0.027892 8 H -0.014438 0.002276 -0.000442 -0.000333 -0.000010 -0.027901 9 C -0.130325 0.018916 -0.036921 -0.016427 0.001562 0.179959 10 H -0.013654 -0.000002 0.000007 -0.001289 -0.000029 -0.026479 11 H -0.020736 0.000051 0.001418 -0.001123 -0.000055 -0.018765 12 H 0.018447 -0.000121 0.000092 0.000769 0.000000 -0.034269 13 C 5.092745 0.410017 0.410194 0.258687 -0.010871 0.109490 14 H 0.410017 0.548358 -0.044092 -0.046214 -0.003347 -0.028974 15 H 0.410194 -0.044092 0.548336 -0.046200 -0.003318 -0.029144 16 O 0.258687 -0.046214 -0.046200 8.262070 0.249526 -0.127712 17 H -0.010871 -0.003347 -0.003318 0.249526 0.338284 0.016523 18 N 0.109490 -0.028974 -0.029144 -0.127712 0.016523 7.363353 Mulliken atomic charges: 1 1 C -0.245720 2 H 0.204526 3 H 0.203153 4 H 0.234954 5 C -0.229056 6 H 0.214929 7 H 0.207329 8 H 0.207314 9 C -0.245808 10 H 0.234953 11 H 0.203180 12 H 0.204524 13 C 0.138369 14 H 0.182752 15 H 0.182785 16 O -0.524392 17 H 0.410005 18 N -0.583798 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.396912 5 C 0.400517 9 C 0.396849 13 C 0.503906 16 O -0.114387 18 N -0.583798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.6810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9931 Y= 1.4367 Z= 0.0012 Tot= 1.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1003 YY= -30.6615 ZZ= -31.6585 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0398 YY= -1.5214 ZZ= -2.5184 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0798 YYY= 0.3399 ZZZ= 0.0033 XYY= -0.5469 XXY= 10.1349 XXZ= 0.0171 XZZ= 1.1158 YZZ= -1.1826 YYZ= -0.0022 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5978 YYYY= -190.3945 ZZZZ= -180.3857 XXXY= -23.1619 XXXZ= -0.0537 YYYX= -0.6704 YYYZ= 0.0258 ZZZX= -0.0033 ZZZY= -0.0117 XXYY= -79.3550 XXZZ= -93.7801 YYZZ= -56.9959 XXYZ= -0.0072 YYXZ= -0.0046 ZZXY= -1.1655 N-N= 2.857169519899D+02 E-N=-1.233446190506D+03 KE= 2.866207877628D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351999 29.021051 2 O -14.645384 21.960318 3 O -10.473701 15.891037 4 O -10.415405 15.885770 5 O -10.406345 15.886046 6 O -10.406339 15.885761 7 O -1.244675 2.306506 8 O -1.178116 2.047564 9 O -0.925021 1.422209 10 O -0.919841 1.418771 11 O -0.911500 1.631274 12 O -0.800857 1.579456 13 O -0.736546 1.497101 14 O -0.703813 1.411892 15 O -0.703457 1.186728 16 O -0.664784 1.432917 17 O -0.643034 1.188010 18 O -0.605593 1.157976 19 O -0.592988 1.235020 20 O -0.588151 1.437525 21 O -0.577421 1.183221 22 O -0.574037 1.287969 23 O -0.573971 1.178859 24 O -0.547078 2.013523 25 O -0.475302 2.163889 26 V -0.152203 0.598274 27 V -0.135637 0.752718 28 V -0.117917 1.085318 29 V -0.114725 0.472275 30 V -0.113836 0.481122 31 V -0.099726 0.685287 32 V -0.097120 0.685011 33 V -0.091822 0.818157 34 V -0.074353 0.436088 35 V -0.069624 0.357191 36 V -0.046897 0.687121 37 V -0.041404 0.659131 38 V -0.032699 1.101142 39 V -0.028451 0.442056 40 V -0.025238 0.550986 41 V -0.020073 0.889657 42 V -0.014401 0.671598 43 V 0.009166 1.263897 44 V 0.013758 1.070103 45 V 0.014725 0.969300 46 V 0.018061 1.161008 47 V 0.021774 1.386579 48 V 0.027887 1.170436 49 V 0.031125 0.797563 50 V 0.050965 0.842800 51 V 0.063811 1.024509 52 V 0.071754 1.292734 53 V 0.095814 0.810219 54 V 0.104430 1.133366 55 V 0.109927 0.952075 56 V 0.119579 0.939103 57 V 0.120648 1.041848 58 V 0.129136 1.064603 59 V 0.143988 0.781435 60 V 0.150587 0.975102 61 V 0.173103 1.061277 62 V 0.210433 1.001564 63 V 0.211091 1.107539 64 V 0.222395 1.046926 65 V 0.237428 1.149606 66 V 0.357290 1.503136 67 V 0.419468 2.184074 68 V 0.426250 1.915626 69 V 0.462354 2.261057 70 V 0.483393 2.152951 71 V 0.485577 2.104967 72 V 0.505288 1.915132 73 V 0.563978 2.045612 74 V 0.567831 2.074156 75 V 0.605771 2.147502 76 V 0.629002 2.209076 77 V 0.635087 2.195771 78 V 0.672641 2.215771 79 V 0.714965 2.521715 80 V 0.730891 2.589447 81 V 0.734250 2.584004 82 V 0.768624 2.246947 83 V 0.798176 2.138377 84 V 0.808007 2.225424 85 V 0.808444 2.295404 86 V 0.831130 2.203648 87 V 0.838671 2.245841 88 V 0.847152 2.403552 89 V 0.863615 2.345643 90 V 0.914639 2.521660 91 V 0.941066 2.550466 92 V 0.951336 2.667319 93 V 0.961809 2.555378 94 V 1.018169 2.907268 95 V 1.036041 2.669864 96 V 1.063373 2.723597 97 V 1.080284 3.004052 98 V 1.099424 2.620078 99 V 1.194958 2.722343 100 V 1.274630 2.480202 101 V 1.295011 2.546248 102 V 1.304057 2.529348 103 V 1.312569 2.573436 104 V 1.328757 2.639119 105 V 1.388639 2.653543 106 V 1.446829 2.713760 107 V 1.477192 2.775804 108 V 1.623288 3.198332 109 V 1.660856 3.427249 110 V 1.669253 2.998004 111 V 1.684566 3.409804 112 V 1.686072 3.486862 113 V 1.722410 3.389139 114 V 1.724703 2.983239 115 V 1.777062 3.326997 116 V 1.798477 3.242923 117 V 1.814548 3.228291 118 V 1.826835 2.873002 119 V 1.835478 3.334575 120 V 1.844133 2.851947 121 V 1.868671 3.165797 122 V 1.872529 3.215582 123 V 1.882450 3.205236 124 V 1.901487 3.305322 125 V 1.935118 3.263775 126 V 1.944410 3.226532 127 V 1.947203 3.251174 128 V 1.962480 3.223024 129 V 1.997696 3.614399 130 V 1.999376 3.405371 131 V 2.171620 3.537168 132 V 2.188727 3.518820 133 V 2.191253 3.577969 134 V 2.214871 3.363960 135 V 2.239633 3.388024 136 V 2.295016 3.754740 137 V 2.378903 3.620418 138 V 2.386092 3.665487 139 V 2.424275 3.727030 140 V 2.470111 3.666524 141 V 2.471541 3.666571 142 V 2.499224 3.731528 143 V 2.519722 3.696915 144 V 2.530962 3.790578 145 V 2.538740 3.673759 146 V 2.563636 3.781777 147 V 2.577921 3.888955 148 V 2.645538 3.858243 149 V 2.679029 3.801922 150 V 2.705032 3.945775 151 V 2.712863 4.005553 152 V 2.749687 4.266091 153 V 2.764969 4.153370 154 V 2.775529 4.191058 155 V 2.809348 4.425621 156 V 2.852075 4.337241 157 V 3.092932 4.970187 158 V 3.105457 4.957057 159 V 3.110576 4.949701 160 V 3.122100 4.968079 161 V 3.223185 5.050516 162 V 3.232387 5.054493 163 V 3.246622 5.112707 164 V 3.271242 5.077905 165 V 3.271481 5.117758 166 V 3.325254 5.232373 167 V 3.326275 5.141658 168 V 3.373570 5.801549 169 V 4.030172 10.657878 170 V 4.172173 11.099486 171 V 4.398509 10.347956 172 V 4.406610 10.307001 173 V 4.422480 10.427788 174 V 4.447469 10.405838 Total kinetic energy from orbitals= 2.866207877628D+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)]+_FREQ_MOIN Storage needed: 91992 in NPA, 121969 in NBO ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99953 -10.28299 2 C 1 S Val( 2S) 1.12341 -0.47703 3 C 1 S Ryd( 4S) 0.00104 1.12155 4 C 1 S Ryd( 3S) 0.00021 0.50140 5 C 1 S Ryd( 5S) 0.00001 4.15836 6 C 1 px Val( 2p) 1.29688 -0.29676 7 C 1 px Ryd( 4p) 0.00261 0.54802 8 C 1 px Ryd( 3p) 0.00009 0.17172 9 C 1 py Val( 2p) 1.12290 -0.28315 10 C 1 py Ryd( 4p) 0.00282 0.50329 11 C 1 py Ryd( 3p) 0.00015 0.14727 12 C 1 pz Val( 2p) 0.93373 -0.26730 13 C 1 pz Ryd( 4p) 0.00286 0.45822 14 C 1 pz Ryd( 3p) 0.00017 0.11994 15 C 1 dxy Ryd( 3d) 0.00090 2.34948 16 C 1 dxz Ryd( 3d) 0.00015 1.87495 17 C 1 dyz Ryd( 3d) 0.00138 2.24550 18 C 1 dx2y2 Ryd( 3d) 0.00045 2.00128 19 C 1 dz2 Ryd( 3d) 0.00086 2.17200 20 H 2 S Val( 1S) 0.72871 -0.09072 21 H 2 S Ryd( 2S) 0.00038 0.58427 22 H 2 px Ryd( 2p) 0.00029 2.66599 23 H 2 py Ryd( 2p) 0.00019 2.37914 24 H 2 pz Ryd( 2p) 0.00005 2.14710 25 H 3 S Val( 1S) 0.73031 -0.09212 26 H 3 S Ryd( 2S) 0.00036 0.58687 27 H 3 px Ryd( 2p) 0.00007 2.18056 28 H 3 py Ryd( 2p) 0.00013 2.38414 29 H 3 pz Ryd( 2p) 0.00035 2.63306 30 H 4 S Val( 1S) 0.70752 -0.06824 31 H 4 S Ryd( 2S) 0.00059 0.59641 32 H 4 px Ryd( 2p) 0.00032 2.63088 33 H 4 py Ryd( 2p) 0.00019 2.44616 34 H 4 pz Ryd( 2p) 0.00006 2.16295 35 C 5 S Cor( 1S) 1.99953 -10.29197 36 C 5 S Val( 2S) 1.11954 -0.48441 37 C 5 S Ryd( 4S) 0.00085 1.10113 38 C 5 S Ryd( 3S) 0.00020 0.50989 39 C 5 S Ryd( 5S) 0.00001 4.15924 40 C 5 px Val( 2p) 0.97136 -0.27935 41 C 5 px Ryd( 4p) 0.00261 0.45905 42 C 5 px Ryd( 3p) 0.00015 0.13326 43 C 5 py Val( 2p) 1.09704 -0.28938 44 C 5 py Ryd( 4p) 0.00267 0.48812 45 C 5 py Ryd( 3p) 0.00015 0.14374 46 C 5 pz Val( 2p) 1.29001 -0.30566 47 C 5 pz Ryd( 4p) 0.00218 0.54095 48 C 5 pz Ryd( 3p) 0.00007 0.16667 49 C 5 dxy Ryd( 3d) 0.00136 2.23034 50 C 5 dxz Ryd( 3d) 0.00017 1.86362 51 C 5 dyz Ryd( 3d) 0.00096 2.33576 52 C 5 dx2y2 Ryd( 3d) 0.00039 1.96685 53 C 5 dz2 Ryd( 3d) 0.00092 2.19361 54 H 6 S Val( 1S) 0.72086 -0.09271 55 H 6 S Ryd( 2S) 0.00039 0.57850 56 H 6 px Ryd( 2p) 0.00036 2.65368 57 H 6 py Ryd( 2p) 0.00012 2.34899 58 H 6 pz Ryd( 2p) 0.00006 2.17436 59 H 7 S Val( 1S) 0.72595 -0.09633 60 H 7 S Ryd( 2S) 0.00053 0.57583 61 H 7 px Ryd( 2p) 0.00006 2.14262 62 H 7 py Ryd( 2p) 0.00020 2.39380 63 H 7 pz Ryd( 2p) 0.00028 2.63268 64 H 8 S Val( 1S) 0.72595 -0.09635 65 H 8 S Ryd( 2S) 0.00053 0.57582 66 H 8 px Ryd( 2p) 0.00006 2.14260 67 H 8 py Ryd( 2p) 0.00020 2.39549 68 H 8 pz Ryd( 2p) 0.00028 2.63098 69 C 9 S Cor( 1S) 1.99953 -10.28299 70 C 9 S Val( 2S) 1.12342 -0.47704 71 C 9 S Ryd( 4S) 0.00104 1.12155 72 C 9 S Ryd( 3S) 0.00021 0.50140 73 C 9 S Ryd( 5S) 0.00001 4.15841 74 C 9 px Val( 2p) 1.29686 -0.29676 75 C 9 px Ryd( 4p) 0.00261 0.54804 76 C 9 px Ryd( 3p) 0.00009 0.17169 77 C 9 py Val( 2p) 1.12175 -0.28306 78 C 9 py Ryd( 4p) 0.00282 0.50301 79 C 9 py Ryd( 3p) 0.00015 0.14705 80 C 9 pz Val( 2p) 0.93488 -0.26740 81 C 9 pz Ryd( 4p) 0.00286 0.45851 82 C 9 pz Ryd( 3p) 0.00017 0.12013 83 C 9 dxy Ryd( 3d) 0.00090 2.34937 84 C 9 dxz Ryd( 3d) 0.00015 1.87504 85 C 9 dyz Ryd( 3d) 0.00138 2.24528 86 C 9 dx2y2 Ryd( 3d) 0.00045 2.00108 87 C 9 dz2 Ryd( 3d) 0.00086 2.17242 88 H 10 S Val( 1S) 0.70752 -0.06824 89 H 10 S Ryd( 2S) 0.00059 0.59643 90 H 10 px Ryd( 2p) 0.00032 2.63071 91 H 10 py Ryd( 2p) 0.00019 2.44630 92 H 10 pz Ryd( 2p) 0.00006 2.16299 93 H 11 S Val( 1S) 0.73030 -0.09211 94 H 11 S Ryd( 2S) 0.00036 0.58686 95 H 11 px Ryd( 2p) 0.00007 2.18056 96 H 11 py Ryd( 2p) 0.00013 2.38252 97 H 11 pz Ryd( 2p) 0.00035 2.63470 98 H 12 S Val( 1S) 0.72871 -0.09072 99 H 12 S Ryd( 2S) 0.00038 0.58427 100 H 12 px Ryd( 2p) 0.00029 2.66617 101 H 12 py Ryd( 2p) 0.00019 2.37885 102 H 12 pz Ryd( 2p) 0.00005 2.14721 103 C 13 S Cor( 1S) 1.99944 -10.36152 104 C 13 S Val( 2S) 1.02369 -0.47320 105 C 13 S Ryd( 4S) 0.00406 1.08406 106 C 13 S Ryd( 3S) 0.00016 0.67697 107 C 13 S Ryd( 5S) 0.00005 4.02059 108 C 13 px Val( 2p) 0.67837 -0.27140 109 C 13 px Ryd( 4p) 0.00308 0.45914 110 C 13 px Ryd( 3p) 0.00050 0.15254 111 C 13 py Val( 2p) 0.92350 -0.28670 112 C 13 py Ryd( 4p) 0.00316 0.48279 113 C 13 py Ryd( 3p) 0.00021 0.12879 114 C 13 pz Val( 2p) 1.26690 -0.31718 115 C 13 pz Ryd( 4p) 0.00351 0.64803 116 C 13 pz Ryd( 3p) 0.00046 0.20476 117 C 13 dxy Ryd( 3d) 0.00237 2.15846 118 C 13 dxz Ryd( 3d) 0.00109 1.85671 119 C 13 dyz Ryd( 3d) 0.00173 2.32221 120 C 13 dx2y2 Ryd( 3d) 0.00137 1.96264 121 C 13 dz2 Ryd( 3d) 0.00125 2.13054 122 H 14 S Val( 1S) 0.75775 -0.12349 123 H 14 S Ryd( 2S) 0.00081 0.56848 124 H 14 px Ryd( 2p) 0.00008 2.16916 125 H 14 py Ryd( 2p) 0.00021 2.46449 126 H 14 pz Ryd( 2p) 0.00036 2.62801 127 H 15 S Val( 1S) 0.75774 -0.12345 128 H 15 S Ryd( 2S) 0.00081 0.56853 129 H 15 px Ryd( 2p) 0.00008 2.16923 130 H 15 py Ryd( 2p) 0.00021 2.46284 131 H 15 pz Ryd( 2p) 0.00036 2.62973 132 O 16 S Cor( 1S) 1.99979 -19.16367 133 O 16 S Val( 2S) 1.67516 -1.07864 134 O 16 S Ryd( 4S) 0.00180 1.11836 135 O 16 S Ryd( 3S) 0.00016 1.10370 136 O 16 S Ryd( 5S) 0.00003 3.72963 137 O 16 px Val( 2p) 1.44105 -0.48191 138 O 16 px Ryd( 3p) 0.00432 0.72839 139 O 16 px Ryd( 4p) 0.00071 0.81668 140 O 16 py Val( 2p) 1.68601 -0.50050 141 O 16 py Ryd( 3p) 0.00097 0.60484 142 O 16 py Ryd( 4p) 0.00019 0.78789 143 O 16 pz Val( 2p) 1.95324 -0.49143 144 O 16 pz Ryd( 3p) 0.00526 0.38885 145 O 16 pz Ryd( 4p) 0.00024 0.76744 146 O 16 dxy Ryd( 3d) 0.00138 2.58963 147 O 16 dxz Ryd( 3d) 0.00005 1.85027 148 O 16 dyz Ryd( 3d) 0.00195 1.80053 149 O 16 dx2y2 Ryd( 3d) 0.00146 2.03034 150 O 16 dz2 Ryd( 3d) 0.00087 2.10143 151 H 17 S Val( 1S) 0.44958 -0.00802 152 H 17 S Ryd( 2S) 0.00063 0.52519 153 H 17 px Ryd( 2p) 0.00108 2.80195 154 H 17 py Ryd( 2p) 0.00075 2.40372 155 H 17 pz Ryd( 2p) 0.00085 2.12544 156 N 18 S Cor( 1S) 1.99954 -14.47251 157 N 18 S Val( 2S) 1.27688 -0.83001 158 N 18 S Ryd( 3S) 0.00228 1.42100 159 N 18 S Ryd( 4S) 0.00015 1.64049 160 N 18 S Ryd( 5S) 0.00001 2.74997 161 N 18 px Val( 2p) 1.34715 -0.49797 162 N 18 px Ryd( 3p) 0.00156 0.34949 163 N 18 px Ryd( 4p) 0.00060 0.67688 164 N 18 py Val( 2p) 1.35498 -0.49806 165 N 18 py Ryd( 3p) 0.00158 0.33319 166 N 18 py Ryd( 4p) 0.00072 0.68619 167 N 18 pz Val( 2p) 1.36186 -0.49686 168 N 18 pz Ryd( 3p) 0.00151 0.29800 169 N 18 pz Ryd( 4p) 0.00054 0.73189 170 N 18 dxy Ryd( 3d) 0.00116 2.15912 171 N 18 dxz Ryd( 3d) 0.00069 1.72261 172 N 18 dyz Ryd( 3d) 0.00107 2.15030 173 N 18 dx2y2 Ryd( 3d) 0.00060 1.82611 174 N 18 dz2 Ryd( 3d) 0.00104 2.05313 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 5 Population inversion found on atom C 9 Population inversion found on atom C 13 Population inversion found on atom O 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49013 1.99953 4.47692 0.01368 6.49013 H 2 0.27038 0.00000 0.72871 0.00092 0.72962 H 3 0.26878 0.00000 0.73031 0.00091 0.73122 H 4 0.29132 0.00000 0.70752 0.00116 0.70868 C 5 -0.49015 1.99953 4.47794 0.01268 6.49015 H 6 0.27822 0.00000 0.72086 0.00093 0.72178 H 7 0.27299 0.00000 0.72595 0.00107 0.72701 H 8 0.27298 0.00000 0.72595 0.00107 0.72702 C 9 -0.49012 1.99953 4.47692 0.01368 6.49012 H 10 0.29132 0.00000 0.70752 0.00116 0.70868 H 11 0.26879 0.00000 0.73030 0.00091 0.73121 H 12 0.27038 0.00000 0.72871 0.00092 0.72962 C 13 0.08507 1.99944 3.89247 0.02302 5.91493 H 14 0.24080 0.00000 0.75775 0.00145 0.75920 H 15 0.24081 0.00000 0.75774 0.00145 0.75919 O 16 -0.77463 1.99979 6.75546 0.01938 8.77463 H 17 0.54711 0.00000 0.44958 0.00331 0.45289 N 18 -0.35391 1.99954 5.34087 0.01351 7.35391 ======================================================================= * Total * 1.00000 11.99735 37.89147 0.11119 50.00000 Natural Population -------------------------------------------------------- Core 11.99735 ( 99.9779% of 12) Valence 37.89147 ( 99.7144% of 38) Natural Minimal Basis 49.88881 ( 99.7776% of 50) Natural Rydberg Basis 0.11119 ( 0.2224% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.71) C 5 [core]2S( 1.12)2p( 3.36)4p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 10 1S( 0.71) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3d( 0.01)4p( 0.01) H 14 1S( 0.76) H 15 1S( 0.76) O 16 [core]2S( 1.68)2p( 5.08)3p( 0.01)3d( 0.01) H 17 1S( 0.45) N 18 [core]2S( 1.28)2p( 4.06) 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 49.72780 0.27220 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99734 ( 99.978% of 12) Valence Lewis 37.73046 ( 99.291% of 38) ================== ============================ Total Lewis 49.72780 ( 99.456% of 50) ----------------------------------------------------- Valence non-Lewis 0.21059 ( 0.421% of 50) Rydberg non-Lewis 0.06161 ( 0.123% of 50) ================== ============================ Total non-Lewis 0.27220 ( 0.544% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99029) BD ( 1) C 1 - H 2 ( 63.50%) 0.7969* C 1 s( 26.74%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5171 0.0003 0.0015 -0.0001 0.7264 -0.0111 -0.0004 -0.4500 -0.0081 -0.0028 -0.0346 0.0205 0.0061 -0.0165 -0.0040 0.0030 0.0108 -0.0114 ( 36.50%) 0.6041* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0189 0.0146 -0.0031 2. (1.99057) BD ( 1) C 1 - H 3 ( 63.43%) 0.7965* C 1 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 0.5154 0.0004 0.0008 -0.0002 -0.0112 0.0002 0.0008 0.5229 -0.0231 -0.0044 0.6779 0.0108 0.0048 -0.0003 -0.0002 0.0207 -0.0089 0.0066 ( 36.57%) 0.6047* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0004 -0.0104 -0.0216 3. (1.99038) BD ( 1) C 1 - H 4 ( 64.60%) 0.8037* C 1 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0000 0.5238 0.0002 0.0013 0.0001 -0.6861 0.0114 0.0005 -0.5034 -0.0029 -0.0047 -0.0217 0.0195 0.0054 0.0174 0.0029 0.0031 0.0074 -0.0113 ( 35.40%) 0.5950* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0009 0.0194 0.0145 -0.0022 4. (1.98584) BD ( 1) C 1 - N 18 ( 32.86%) 0.5733* C 1 s( 19.23%)p 4.19( 80.61%)d 0.01( 0.17%) 0.0001 0.4384 -0.0066 -0.0089 0.0000 -0.0241 0.0007 -0.0001 0.5183 0.0207 -0.0046 -0.7317 -0.0318 0.0059 -0.0011 0.0010 -0.0333 -0.0118 0.0201 ( 67.14%) 0.8194* N 18 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.03%) 0.0000 0.5029 -0.0017 -0.0012 0.0003 0.0171 -0.0008 0.0013 -0.4958 -0.0006 -0.0012 0.7075 0.0019 -0.0010 -0.0005 0.0005 -0.0143 -0.0043 0.0093 5. (1.99030) BD ( 1) C 5 - H 6 ( 63.89%) 0.7993* C 5 s( 26.74%)p 2.74( 73.21%)d 0.00( 0.05%) 0.0000 0.5171 -0.0002 0.0013 -0.0001 0.7022 0.0065 0.0049 -0.4883 0.0237 0.0040 0.0008 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0035 -0.0107 ( 36.11%) 0.6009* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 -0.0220 0.0098 0.0000 6. (1.99062) BD ( 1) C 5 - H 7 ( 63.67%) 0.7979* C 5 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 0.5169 0.0003 0.0015 0.0000 -0.0475 0.0215 0.0048 0.4784 0.0072 0.0039 -0.7074 0.0110 0.0007 -0.0035 0.0041 -0.0174 -0.0053 0.0134 ( 36.33%) 0.6028* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0006 -0.0029 -0.0151 0.0185 7. (1.99062) BD ( 1) C 5 - H 8 ( 63.67%) 0.7979* C 5 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 0.5169 0.0003 0.0015 0.0000 -0.0480 0.0215 0.0048 0.4802 0.0072 0.0039 0.7062 -0.0110 -0.0007 -0.0036 -0.0041 0.0174 -0.0054 0.0134 ( 36.33%) 0.6028* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0006 -0.0029 -0.0151 -0.0185 8. (1.98532) BD ( 1) C 5 - N 18 ( 33.38%) 0.5777* C 5 s( 19.79%)p 4.04( 80.05%)d 0.01( 0.16%) 0.0001 0.4447 -0.0045 -0.0101 0.0000 -0.7066 -0.0276 0.0051 -0.5475 -0.0257 0.0056 0.0005 0.0000 0.0000 0.0336 0.0000 0.0000 0.0086 -0.0206 ( 66.62%) 0.8162* N 18 s( 25.19%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5019 -0.0024 -0.0002 -0.0006 0.6819 0.0025 0.0038 0.5317 0.0033 -0.0017 -0.0005 0.0000 0.0000 0.0155 0.0000 0.0000 0.0029 -0.0098 9. (1.99038) BD ( 1) C 9 - H 10 ( 64.60%) 0.8037* C 9 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0000 0.5238 0.0002 0.0013 0.0001 -0.6860 0.0114 0.0005 -0.5035 -0.0030 -0.0047 0.0226 -0.0194 -0.0054 0.0174 -0.0030 -0.0031 0.0074 -0.0113 ( 35.40%) 0.5950* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0009 0.0194 0.0145 0.0021 10. (1.99057) BD ( 1) C 9 - H 11 ( 63.43%) 0.7965* C 9 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 0.5154 0.0004 0.0008 -0.0002 -0.0111 0.0002 0.0008 0.5213 -0.0232 -0.0044 -0.6791 -0.0107 -0.0048 -0.0003 0.0002 -0.0207 -0.0088 0.0067 ( 36.57%) 0.6047* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0004 -0.0104 0.0217 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.50%) 0.7969* C 9 s( 26.74%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5171 0.0003 0.0015 -0.0001 0.7265 -0.0111 -0.0004 -0.4498 -0.0081 -0.0028 0.0358 -0.0205 -0.0061 -0.0165 0.0040 -0.0030 0.0108 -0.0114 ( 36.50%) 0.6041* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0189 0.0146 0.0031 12. (1.98584) BD ( 1) C 9 - N 18 ( 32.86%) 0.5733* C 9 s( 19.23%)p 4.19( 80.61%)d 0.01( 0.17%) 0.0001 0.4384 -0.0066 -0.0089 0.0000 -0.0244 0.0007 -0.0001 0.5200 0.0208 -0.0046 0.7304 0.0318 -0.0058 -0.0011 -0.0011 0.0334 -0.0118 0.0200 ( 67.14%) 0.8194* N 18 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.03%) 0.0000 0.5029 -0.0017 -0.0012 0.0003 0.0174 -0.0008 0.0013 -0.4975 -0.0006 -0.0012 -0.7064 -0.0019 0.0010 -0.0005 -0.0005 0.0143 -0.0043 0.0092 13. (1.98849) BD ( 1) C 13 - H 14 ( 62.68%) 0.7917* C 13 s( 28.22%)p 2.54( 71.72%)d 0.00( 0.06%) 0.0000 0.5311 0.0128 0.0007 0.0003 0.0089 -0.0161 -0.0049 0.4670 0.0020 0.0053 0.7059 -0.0213 -0.0034 0.0008 0.0039 0.0190 -0.0063 0.0151 ( 37.32%) 0.6109* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0038 0.0013 -0.0150 -0.0195 14. (1.98849) BD ( 1) C 13 - H 15 ( 62.68%) 0.7917* C 13 s( 28.22%)p 2.54( 71.72%)d 0.00( 0.06%) 0.0000 0.5311 0.0128 0.0007 0.0003 0.0090 -0.0162 -0.0049 0.4650 0.0020 0.0053 -0.7072 0.0213 0.0034 0.0008 -0.0039 -0.0189 -0.0063 0.0152 ( 37.32%) 0.6109* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0038 0.0013 -0.0150 0.0195 15. (1.99644) BD ( 1) C 13 - O 16 ( 34.33%) 0.5859* C 13 s( 23.48%)p 3.25( 76.28%)d 0.01( 0.24%) 0.0000 0.4819 -0.0507 0.0022 -0.0005 -0.6888 -0.0360 -0.0033 -0.5351 -0.0258 0.0098 0.0007 0.0000 0.0000 0.0422 -0.0001 0.0000 0.0067 -0.0235 ( 65.67%) 0.8104* O 16 s( 30.10%)p 2.32( 69.81%)d 0.00( 0.09%) 0.0000 0.5486 -0.0066 0.0035 -0.0029 0.6192 -0.0161 -0.0134 0.5606 -0.0087 0.0016 -0.0007 0.0000 0.0000 0.0213 0.0000 0.0000 -0.0079 -0.0184 16. (1.98388) BD ( 1) C 13 - N 18 ( 33.54%) 0.5791* C 13 s( 20.26%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0000 -0.4500 0.0050 0.0062 0.0015 -0.7208 -0.0198 0.0063 0.5250 0.0062 0.0011 -0.0008 0.0000 0.0000 0.0357 -0.0001 0.0000 -0.0111 0.0203 ( 66.46%) 0.8153* N 18 s( 24.22%)p 3.13( 75.74%)d 0.00( 0.04%) 0.0000 -0.4921 0.0010 -0.0020 0.0000 0.7307 -0.0015 -0.0004 -0.4727 -0.0009 0.0005 0.0007 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0065 0.0097 17. (1.98186) BD ( 1) O 16 - H 17 ( 77.42%) 0.8799* O 16 s( 22.24%)p 3.49( 77.69%)d 0.00( 0.07%) 0.0002 -0.4709 0.0252 0.0027 -0.0015 0.7817 -0.0469 0.0016 -0.4041 -0.0123 0.0089 -0.0009 0.0000 0.0000 0.0220 0.0000 0.0000 0.0062 0.0150 ( 22.58%) 0.4752* H 17 s( 99.73%)p 0.00( 0.27%) -0.9987 0.0014 -0.0474 0.0204 0.0001 18. (1.99953) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99953) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99953) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99944) CR ( 1) C 13 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 0.0000 0.0000 0.0000 0.0000 22. (1.99979) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 23. (1.99954) CR ( 1) N 18 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 0.0000 0.0000 0.0000 0.0000 24. (1.96313) LP ( 1) O 16 s( 47.67%)p 1.10( 52.26%)d 0.00( 0.07%) 0.0001 0.6902 0.0168 -0.0006 0.0006 0.0419 0.0011 -0.0147 -0.7215 -0.0056 0.0031 -0.0099 -0.0003 -0.0001 0.0016 0.0000 -0.0003 0.0252 0.0059 25. (1.95716) LP ( 2) O 16 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0068 0.0002 0.0000 0.0000 0.0015 0.0000 -0.0001 -0.0071 -0.0001 0.0000 0.9989 0.0308 0.0096 0.0001 0.0009 0.0310 0.0003 0.0001 26. (0.00276) RY*( 1) C 1 s( 2.91%)p31.12( 90.50%)d 2.27( 6.60%) 0.0000 -0.0031 0.1642 0.0453 -0.0073 0.0135 0.7791 -0.0656 -0.0014 -0.5302 0.0520 -0.0154 -0.0954 0.0167 0.1657 -0.1302 0.0520 0.0367 0.1323 27. (0.00229) RY*( 2) C 1 s( 0.11%)p99.99( 88.24%)d99.99( 11.64%) 0.0000 0.0001 0.0325 0.0085 -0.0007 -0.0131 -0.5119 0.0206 -0.0140 -0.6598 0.0444 -0.0106 -0.4258 0.0298 -0.1520 0.1143 0.1310 0.0702 0.2412 28. (0.00166) RY*( 3) C 1 s( 48.27%)p 1.00( 48.32%)d 0.07( 3.41%) 0.0000 -0.0076 0.6925 0.0552 -0.0072 -0.0073 -0.1849 -0.0016 0.0211 -0.2307 0.0382 -0.0245 0.6271 -0.0089 -0.0964 0.0687 -0.1358 -0.0285 -0.0290 29. (0.00044) RY*( 4) C 1 s( 56.73%)p 0.62( 35.25%)d 0.14( 8.03%) 0.0000 0.0081 0.5847 -0.4736 0.0318 0.0050 0.0231 0.0421 -0.0240 0.3092 -0.0350 0.0337 -0.4981 0.0591 0.0773 -0.0596 -0.1940 -0.0904 0.1580 30. (0.00014) RY*( 5) C 1 s( 19.90%)p 3.10( 61.61%)d 0.93( 18.49%) 0.0000 0.0061 0.1636 0.4140 0.0279 -0.0057 0.0531 -0.4256 0.0037 0.1694 0.4833 0.0111 -0.2364 0.3375 -0.2501 0.1096 -0.1106 0.2466 -0.1931 31. (0.00006) RY*( 6) C 1 s( 15.02%)p 4.36( 65.53%)d 1.30( 19.45%) 32. (0.00007) RY*( 7) C 1 s( 41.49%)p 1.22( 50.53%)d 0.19( 7.98%) 33. (0.00005) RY*( 8) C 1 s( 8.36%)p 1.55( 12.95%)d 9.41( 78.69%) 34. (0.00001) RY*( 9) C 1 s( 0.16%)p99.99( 99.19%)d 4.07( 0.65%) 35. (0.00001) RY*(10) C 1 s( 5.42%)p 0.76( 4.10%)d16.69( 90.48%) 36. (0.00002) RY*(11) C 1 s( 1.81%)p 7.41( 13.43%)d46.76( 84.76%) 37. (0.00000) RY*(12) C 1 s( 0.07%)p99.99( 13.89%)d99.99( 86.03%) 38. (0.00000) RY*(13) C 1 s( 0.89%)p17.79( 15.78%)d93.91( 83.33%) 39. (0.00000) RY*(14) C 1 s( 98.89%)p 0.01( 0.98%)d 0.00( 0.13%) 40. (0.00039) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0004 0.9897 -0.0556 -0.0429 0.1244 41. (0.00006) RY*( 2) H 2 s( 0.03%)p99.99( 99.97%) 42. (0.00004) RY*( 3) H 2 s( 1.96%)p50.05( 98.04%) 43. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 44. (0.00037) RY*( 1) H 3 s( 97.58%)p 0.02( 2.42%) -0.0003 0.9878 0.0093 -0.1395 0.0680 45. (0.00007) RY*( 2) H 3 s( 0.07%)p99.99( 99.93%) 46. (0.00004) RY*( 3) H 3 s( 2.31%)p42.25( 97.69%) 47. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 48. (0.00061) RY*( 1) H 4 s( 96.56%)p 0.04( 3.44%) -0.0022 0.9826 0.1250 -0.0619 0.1225 49. (0.00007) RY*( 2) H 4 s( 2.53%)p38.53( 97.47%) 50. (0.00005) RY*( 3) H 4 s( 0.91%)p99.99( 99.09%) 51. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 52. (0.00223) RY*( 1) C 5 s( 0.00%)p 1.00( 86.50%)d 0.16( 13.50%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0014 -0.0001 0.0206 0.9273 -0.0681 -0.0002 -0.2093 -0.3019 0.0005 0.0005 53. (0.00221) RY*( 2) C 5 s( 2.72%)p31.23( 84.98%)d 4.52( 12.29%) 0.0000 0.0002 0.1648 0.0081 -0.0019 -0.0196 -0.4737 0.0493 0.0126 0.7863 -0.0646 0.0000 -0.0015 0.0001 -0.1103 0.0003 0.0003 0.3187 -0.0961 54. (0.00114) RY*( 3) C 5 s( 57.57%)p 0.68( 39.26%)d 0.05( 3.16%) 0.0000 -0.0082 0.7555 0.0684 -0.0149 -0.0171 0.5822 -0.0434 -0.0201 0.2243 0.0284 0.0000 -0.0001 -0.0001 0.1597 -0.0002 -0.0001 -0.0343 -0.0705 55. (0.00042) RY*( 4) C 5 s( 47.81%)p 1.00( 47.86%)d 0.09( 4.33%) 0.0000 0.0094 0.5382 -0.4318 0.0448 0.0359 -0.5260 0.0815 0.0282 -0.4393 0.0139 0.0000 0.0004 0.0000 0.1751 -0.0002 -0.0001 0.0580 -0.0963 56. (0.00013) RY*( 5) C 5 s( 24.50%)p 2.79( 68.38%)d 0.29( 7.12%) 0.0000 0.0042 0.1166 0.4773 0.0596 0.0026 -0.2421 -0.4588 0.0104 -0.0947 0.6368 0.0000 0.0001 -0.0007 -0.0935 0.0003 -0.0006 -0.1000 -0.2291 57. (0.00008) RY*( 6) C 5 s( 0.00%)p 1.00( 78.61%)d 0.27( 21.39%) 58. (0.00006) RY*( 7) C 5 s( 58.40%)p 0.55( 31.93%)d 0.17( 9.67%) 59. (0.00003) RY*( 8) C 5 s( 6.24%)p 2.26( 14.12%)d12.77( 79.64%) 60. (0.00001) RY*( 9) C 5 s( 0.41%)p99.99( 99.48%)d 0.28( 0.11%) 61. (0.00001) RY*(10) C 5 s( 4.77%)p 0.67( 3.18%)d19.29( 92.05%) 62. (0.00001) RY*(11) C 5 s( 0.00%)p 1.00( 24.51%)d 3.08( 75.49%) 63. (0.00001) RY*(12) C 5 s( 0.00%)p 1.00( 10.44%)d 8.58( 89.56%) 64. (0.00000) RY*(13) C 5 s( 95.89%)p 0.02( 2.12%)d 0.02( 2.00%) 65. (0.00000) RY*(14) C 5 s( 1.72%)p 5.19( 8.92%)d51.95( 89.36%) 66. (0.00040) RY*( 1) H 6 s( 98.47%)p 0.02( 1.53%) -0.0006 0.9923 0.0454 0.1150 -0.0001 67. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 68. (0.00004) RY*( 3) H 6 s( 1.50%)p65.81( 98.50%) 69. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 70. (0.00054) RY*( 1) H 7 s( 97.78%)p 0.02( 2.22%) -0.0003 0.9888 0.1398 0.0369 0.0362 71. (0.00006) RY*( 2) H 7 s( 0.10%)p99.99( 99.90%) 72. (0.00004) RY*( 3) H 7 s( 1.98%)p49.57( 98.02%) 73. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 74. (0.00054) RY*( 1) H 8 s( 97.78%)p 0.02( 2.22%) -0.0003 0.9888 0.1398 0.0368 -0.0363 75. (0.00006) RY*( 2) H 8 s( 0.10%)p99.99( 99.90%) 76. (0.00004) RY*( 3) H 8 s( 1.98%)p49.56( 98.02%) 77. (0.00001) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 78. (0.00276) RY*( 1) C 9 s( 2.91%)p31.11( 90.49%)d 2.27( 6.60%) 0.0000 -0.0031 0.1643 0.0452 -0.0073 0.0136 0.7795 -0.0656 -0.0013 -0.5293 0.0520 0.0154 0.0968 -0.0168 0.1662 0.1299 -0.0511 0.0366 0.1326 79. (0.00229) RY*( 2) C 9 s( 0.11%)p99.99( 88.24%)d99.99( 11.65%) 0.0000 0.0001 0.0325 0.0085 -0.0007 -0.0131 -0.5115 0.0207 -0.0139 -0.6592 0.0443 0.0106 0.4273 -0.0299 -0.1521 -0.1139 -0.1300 0.0706 0.2418 80. (0.00166) RY*( 3) C 9 s( 48.28%)p 1.00( 48.31%)d 0.07( 3.41%) 0.0000 -0.0076 0.6925 0.0552 -0.0072 -0.0073 -0.1847 -0.0016 0.0211 -0.2322 0.0383 0.0244 -0.6265 0.0089 -0.0967 -0.0685 0.1356 -0.0288 -0.0294 81. (0.00044) RY*( 4) C 9 s( 56.71%)p 0.62( 35.28%)d 0.14( 8.01%) 0.0000 0.0081 0.5847 -0.4734 0.0317 0.0050 0.0228 0.0418 -0.0241 0.3106 -0.0349 -0.0337 0.4976 -0.0592 0.0771 0.0591 0.1945 -0.0907 0.1569 82. (0.00014) RY*( 5) C 9 s( 19.90%)p 3.10( 61.63%)d 0.93( 18.47%) 0.0000 0.0061 0.1630 0.4142 0.0280 -0.0057 0.0529 -0.4255 0.0037 0.1697 0.4829 -0.0110 0.2355 -0.3390 -0.2502 -0.1086 0.1102 0.2467 -0.1931 83. (0.00006) RY*( 6) C 9 s( 14.97%)p 4.38( 65.56%)d 1.30( 19.48%) 84. (0.00007) RY*( 7) C 9 s( 41.46%)p 1.22( 50.55%)d 0.19( 7.99%) 85. (0.00005) RY*( 8) C 9 s( 8.45%)p 1.52( 12.86%)d 9.32( 78.70%) 86. (0.00002) RY*( 9) C 9 s( 2.17%)p10.95( 23.74%)d34.18( 74.09%) 87. (0.00001) RY*(10) C 9 s( 5.42%)p 0.75( 4.08%)d16.69( 90.50%) 88. (0.00000) RY*(11) C 9 s( 98.66%)p 0.01( 0.97%)d 0.00( 0.38%) 89. (0.00000) RY*(12) C 9 s( 0.08%)p99.99( 13.86%)d99.99( 86.06%) 90. (0.00000) RY*(13) C 9 s( 0.88%)p18.61( 16.40%)d93.88( 82.72%) 91. (0.00001) RY*(14) C 9 s( 0.05%)p99.99( 88.33%)d99.99( 11.62%) 92. (0.00061) RY*( 1) H 10 s( 96.57%)p 0.04( 3.43%) -0.0022 0.9827 0.1247 -0.0620 -0.1221 93. (0.00007) RY*( 2) H 10 s( 2.52%)p38.69( 97.48%) 94. (0.00005) RY*( 3) H 10 s( 0.91%)p99.99( 99.09%) 95. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 96. (0.00037) RY*( 1) H 11 s( 97.58%)p 0.02( 2.42%) -0.0003 0.9878 0.0093 -0.1396 -0.0677 97. (0.00007) RY*( 2) H 11 s( 0.07%)p99.99( 99.93%) 98. (0.00004) RY*( 3) H 11 s( 2.31%)p42.27( 97.69%) 99. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 100. (0.00039) RY*( 1) H 12 s( 97.96%)p 0.02( 2.04%) -0.0004 0.9897 -0.0555 -0.0432 -0.1243 101. (0.00006) RY*( 2) H 12 s( 0.03%)p99.99( 99.97%) 102. (0.00004) RY*( 3) H 12 s( 1.96%)p50.09( 98.04%) 103. (0.00001) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 104. (0.00411) RY*( 1) C 13 s( 39.74%)p 1.14( 45.17%)d 0.38( 15.09%) 0.0000 0.0146 0.6273 0.0427 -0.0432 -0.0115 -0.1374 0.2033 -0.0447 0.6240 0.0054 0.0001 -0.0005 0.0003 0.1756 -0.0006 -0.0010 -0.3457 0.0226 105. (0.00279) RY*( 2) C 13 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 -0.0002 0.0016 -0.0003 0.0005 0.0003 -0.0054 0.0015 -0.0001 -0.0063 0.0001 -0.0329 -0.9383 0.0028 0.0001 -0.2579 0.2280 -0.0045 0.0000 106. (0.00262) RY*( 3) C 13 s( 3.70%)p20.49( 75.71%)d 5.57( 20.60%) 0.0000 -0.0193 0.1796 -0.0376 0.0541 0.0284 -0.6113 0.1293 -0.0091 -0.6045 0.0171 0.0004 0.0091 0.0016 0.0093 0.0000 -0.0050 -0.4488 0.0664 107. (0.00221) RY*( 4) C 13 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0022 -0.0002 0.0000 0.0000 -0.0016 0.0002 -0.0001 -0.0024 -0.0002 -0.0232 -0.0227 -0.4458 0.0006 0.6365 0.6286 -0.0029 -0.0013 108. (0.00105) RY*( 5) C 13 s( 31.30%)p 0.65( 20.43%)d 1.54( 48.27%) 0.0000 0.0022 0.5458 0.0891 0.0847 -0.0461 -0.1299 -0.4170 -0.0178 -0.0762 -0.0726 0.0000 -0.0001 0.0005 -0.5942 -0.0001 0.0002 0.3591 -0.0249 109. (0.00052) RY*( 6) C 13 s( 10.68%)p 5.94( 63.52%)d 2.41( 25.80%) 0.0000 0.0213 0.2587 -0.1816 -0.0806 -0.0420 0.7149 -0.0293 -0.0136 -0.3017 -0.1740 0.0000 0.0005 0.0006 -0.1554 -0.0007 -0.0007 -0.4560 0.1609 110. (0.00029) RY*( 7) C 13 s( 38.94%)p 0.57( 22.04%)d 1.00( 39.02%) 0.0000 -0.0015 -0.3616 0.4685 -0.1979 -0.0022 -0.1391 -0.2986 -0.0124 0.2419 -0.2307 0.0000 -0.0002 0.0000 -0.3030 0.0002 0.0011 -0.3881 0.3844 111. (0.00008) RY*( 8) C 13 s( 44.85%)p 1.06( 47.34%)d 0.17( 7.81%) 112. (0.00004) RY*( 9) C 13 s( 38.99%)p 0.89( 34.52%)d 0.68( 26.50%) 113. (0.00002) RY*(10) C 13 s( 0.00%)p 1.00( 24.48%)d 3.09( 75.52%) 114. (0.00001) RY*(11) C 13 s( 0.00%)p 1.00( 67.46%)d 0.48( 32.54%) 115. (0.00001) RY*(12) C 13 s( 3.51%)p19.33( 67.90%)d 8.14( 28.59%) 116. (0.00000) RY*(13) C 13 s( 84.36%)p 0.08( 6.50%)d 0.11( 9.14%) 117. (0.00000) RY*(14) C 13 s( 3.75%)p 4.66( 17.52%)d20.97( 78.73%) 118. (0.00085) RY*( 1) H 14 s( 95.57%)p 0.05( 4.43%) -0.0021 0.9776 -0.1922 -0.0156 0.0843 119. (0.00007) RY*( 2) H 14 s( 0.02%)p99.99( 99.98%) 120. (0.00005) RY*( 3) H 14 s( 4.30%)p22.24( 95.70%) 121. (0.00001) RY*( 4) H 14 s( 0.17%)p99.99( 99.83%) 122. (0.00085) RY*( 1) H 15 s( 95.57%)p 0.05( 4.43%) -0.0021 0.9776 -0.1920 -0.0161 -0.0846 123. (0.00007) RY*( 2) H 15 s( 0.02%)p99.99( 99.98%) 124. (0.00005) RY*( 3) H 15 s( 4.31%)p22.23( 95.69%) 125. (0.00001) RY*( 4) H 15 s( 0.17%)p99.99( 99.83%) 126. (0.00352) RY*( 1) O 16 s( 0.00%)p 1.00( 97.73%)d 0.02( 2.27%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0000 -0.0006 0.0002 0.0000 -0.0009 0.0001 0.0259 -0.9836 0.0956 0.0001 0.1034 0.1098 -0.0002 -0.0003 127. (0.00106) RY*( 2) O 16 s( 8.41%)p 9.97( 83.86%)d 0.92( 7.73%) 0.0000 -0.0089 0.2749 -0.0473 0.0787 0.0083 0.6229 -0.0988 -0.0001 -0.6456 0.1549 0.0000 0.0003 0.0001 0.1666 0.0000 0.0000 -0.2215 0.0233 128. (0.00040) RY*( 3) O 16 s( 22.58%)p 3.42( 77.28%)d 0.01( 0.14%) 0.0000 -0.0070 -0.1265 0.4491 0.0896 0.0408 0.6670 0.0886 -0.0135 0.5639 0.0163 0.0000 -0.0009 -0.0002 -0.0001 0.0002 -0.0001 -0.0189 -0.0330 129. (0.00017) RY*( 4) O 16 s( 79.31%)p 0.19( 15.23%)d 0.07( 5.46%) 0.0000 0.0023 0.8669 -0.2015 -0.0321 -0.0004 0.0662 0.1196 0.0229 0.2721 -0.2430 0.0000 -0.0001 0.0003 -0.0994 0.0000 -0.0001 0.1937 -0.0849 130. (0.00006) RY*( 5) O 16 s( 66.99%)p 0.39( 26.19%)d 0.10( 6.81%) 131. (0.00004) RY*( 6) O 16 s( 10.95%)p 8.07( 88.32%)d 0.07( 0.73%) 132. (0.00002) RY*( 7) O 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 133. (0.00003) RY*( 8) O 16 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 134. (0.00001) RY*( 9) O 16 s( 6.02%)p15.61( 93.89%)d 0.01( 0.09%) 135. (0.00000) RY*(10) O 16 s( 0.48%)p 7.00( 3.39%)d99.99( 96.12%) 136. (0.00000) RY*(11) O 16 s( 0.00%)p 1.00( 2.15%)d45.58( 97.85%) 137. (0.00001) RY*(12) O 16 s( 9.45%)p 0.90( 8.53%)d 8.67( 82.02%) 138. (0.00000) RY*(13) O 16 s( 95.29%)p 0.03( 2.77%)d 0.02( 1.94%) 139. (0.00001) RY*(14) O 16 s( 0.50%)p 1.59( 0.79%)d99.99( 98.72%) 140. (0.00090) RY*( 1) H 17 s( 53.53%)p 0.87( 46.47%) 0.0079 0.7316 0.1415 0.6668 0.0059 141. (0.00085) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0042 -0.0003 0.0044 -1.0000 142. (0.00036) RY*( 3) H 17 s( 42.21%)p 1.37( 57.79%) 0.0092 0.6496 -0.4409 -0.6193 0.0001 143. (0.00000) RY*( 4) H 17 s( 4.52%)p21.11( 95.48%) 144. (0.00237) RY*( 1) N 18 s( 83.39%)p 0.18( 14.63%)d 0.02( 1.98%) 0.0000 0.0021 0.9124 0.0357 -0.0100 -0.0023 0.3219 0.0602 -0.0030 0.1719 -0.0972 0.0000 -0.0005 -0.0001 0.1211 -0.0001 0.0000 0.0006 -0.0718 145. (0.00209) RY*( 2) N 18 s( 14.67%)p 4.92( 72.23%)d 0.89( 13.09%) 0.0000 0.0026 0.3747 -0.0733 0.0311 0.0073 -0.5641 0.1986 0.0079 -0.5513 0.2463 0.0000 -0.0009 -0.0009 -0.2881 0.0001 0.0011 -0.0203 0.2181 146. (0.00183) RY*( 3) N 18 s( 1.67%)p46.85( 78.48%)d11.85( 19.85%) 0.0000 0.0005 0.1097 -0.0681 -0.0081 0.0063 -0.5669 -0.1581 -0.0069 0.6567 0.0838 0.0000 -0.0003 -0.0002 -0.2654 0.0004 -0.0006 0.1954 -0.2998 147. (0.00183) RY*( 4) N 18 s( 0.00%)p 1.00( 79.88%)d 0.25( 20.12%) 0.0000 0.0000 0.0009 -0.0002 0.0001 0.0000 -0.0006 0.0004 0.0000 -0.0002 0.0006 -0.0113 0.8907 0.0731 -0.0001 0.0091 -0.4484 0.0005 0.0016 148. (0.00085) RY*( 5) N 18 s( 0.75%)p93.09( 69.54%)d39.77( 29.71%) 0.0000 0.0005 0.0622 0.0552 -0.0235 0.0043 -0.1091 -0.4555 0.0027 -0.1682 -0.6691 0.0000 0.0002 0.0016 -0.1013 0.0004 0.0012 0.4526 0.2864 149. (0.00076) RY*( 6) N 18 s( 0.00%)p 1.00( 22.22%)d 3.50( 77.78%) 0.0000 0.0000 -0.0003 0.0006 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0017 -0.0008 0.0313 -0.4703 -0.0012 -0.8814 -0.0323 0.0001 -0.0004 150. (0.00054) RY*( 7) N 18 s( 3.77%)p 7.76( 29.23%)d17.79( 67.00%) 0.0000 -0.0014 -0.0151 0.1935 0.0022 0.0078 -0.0214 0.1145 -0.0058 -0.1851 -0.4943 0.0000 0.0007 -0.0026 -0.4019 0.0033 -0.0019 -0.4519 -0.5516 151. (0.00046) RY*( 8) N 18 s( 0.00%)p 1.00( 77.77%)d 0.29( 22.23%) 0.0000 0.0000 -0.0013 0.0032 0.0002 0.0000 0.0007 0.0075 0.0000 0.0030 -0.0014 -0.0010 0.0847 -0.8778 0.0003 0.4701 0.0349 0.0062 0.0046 152. (0.00042) RY*( 9) N 18 s( 10.79%)p 5.83( 62.93%)d 2.44( 26.28%) 0.0000 -0.0037 -0.0982 0.3127 0.0210 0.0041 0.0781 0.7551 -0.0029 0.1667 -0.1587 0.0000 -0.0014 0.0099 -0.2135 -0.0044 -0.0003 0.4429 0.1452 153. (0.00026) RY*(10) N 18 s( 0.00%)p 1.00( 20.17%)d 3.96( 79.83%) 0.0000 0.0000 -0.0001 0.0003 0.0000 0.0000 -0.0004 0.0009 0.0000 0.0008 -0.0005 0.0170 0.4455 0.0540 0.0001 -0.0456 0.8923 -0.0012 -0.0017 154. (0.00022) RY*(11) N 18 s( 1.34%)p11.65( 15.65%)d61.77( 83.00%) 0.0000 -0.0001 0.0001 -0.0565 0.1012 0.0110 0.2283 -0.1124 0.0140 0.3013 0.0265 0.0000 -0.0003 0.0002 -0.5905 0.0003 0.0007 -0.3902 0.5736 155. (0.00015) RY*(12) N 18 s( 0.26%)p99.99( 43.07%)d99.99( 56.67%) 0.0000 -0.0010 0.0078 0.0492 0.0086 -0.0135 -0.4243 0.2332 0.0098 0.2322 -0.3770 0.0000 -0.0008 0.0014 0.5080 -0.0008 -0.0006 -0.4434 0.3347 156. (0.00006) RY*(13) N 18 s( 84.71%)p 0.17( 14.17%)d 0.01( 1.13%) 157. (0.00000) RY*(14) N 18 s( 98.65%)p 0.00( 0.17%)d 0.01( 1.18%) 158. (0.00431) BD*( 1) C 1 - H 2 ( 36.50%) 0.6041* C 1 s( 26.74%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5171 -0.0003 -0.0015 0.0001 -0.7264 0.0111 0.0004 0.4500 0.0081 0.0028 0.0346 -0.0205 -0.0061 0.0165 0.0040 -0.0030 -0.0108 0.0114 ( 63.50%) -0.7969* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0189 -0.0146 0.0031 159. (0.00451) BD*( 1) C 1 - H 3 ( 36.57%) 0.6047* C 1 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 -0.5154 -0.0004 -0.0008 0.0002 0.0112 -0.0002 -0.0008 -0.5229 0.0231 0.0044 -0.6779 -0.0108 -0.0048 0.0003 0.0002 -0.0207 0.0089 -0.0066 ( 63.43%) -0.7965* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0004 0.0104 0.0216 160. (0.00516) BD*( 1) C 1 - H 4 ( 35.40%) 0.5950* C 1 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0000 -0.5238 -0.0002 -0.0013 -0.0001 0.6861 -0.0114 -0.0005 0.5034 0.0029 0.0047 0.0217 -0.0195 -0.0054 -0.0174 -0.0029 -0.0031 -0.0074 0.0113 ( 64.60%) -0.8037* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0009 -0.0194 -0.0145 0.0022 161. (0.01943) BD*( 1) C 1 - N 18 ( 67.14%) 0.8194* C 1 s( 19.23%)p 4.19( 80.61%)d 0.01( 0.17%) 0.0001 0.4384 -0.0066 -0.0089 0.0000 -0.0241 0.0007 -0.0001 0.5183 0.0207 -0.0046 -0.7317 -0.0318 0.0059 -0.0011 0.0010 -0.0333 -0.0118 0.0201 ( 32.86%) -0.5733* N 18 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.03%) 0.0000 0.5029 -0.0017 -0.0012 0.0003 0.0171 -0.0008 0.0013 -0.4958 -0.0006 -0.0012 0.7075 0.0019 -0.0010 -0.0005 0.0005 -0.0143 -0.0043 0.0093 162. (0.00419) BD*( 1) C 5 - H 6 ( 36.11%) 0.6009* C 5 s( 26.74%)p 2.74( 73.21%)d 0.00( 0.05%) 0.0000 -0.5171 0.0002 -0.0013 0.0001 -0.7022 -0.0065 -0.0049 0.4883 -0.0237 -0.0040 -0.0008 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0035 0.0107 ( 63.89%) -0.7993* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 0.0220 -0.0098 0.0000 163. (0.00489) BD*( 1) C 5 - H 7 ( 36.33%) 0.6028* C 5 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 -0.5169 -0.0003 -0.0015 0.0000 0.0475 -0.0215 -0.0048 -0.4784 -0.0072 -0.0039 0.7074 -0.0110 -0.0007 0.0035 -0.0041 0.0174 0.0053 -0.0134 ( 63.67%) -0.7979* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0006 0.0029 0.0151 -0.0185 164. (0.00489) BD*( 1) C 5 - H 8 ( 36.33%) 0.6028* C 5 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.05%) 0.0000 -0.5169 -0.0003 -0.0015 0.0000 0.0480 -0.0215 -0.0048 -0.4802 -0.0072 -0.0039 -0.7062 0.0110 0.0007 0.0036 0.0041 -0.0174 0.0054 -0.0134 ( 63.67%) -0.7979* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0006 0.0029 0.0151 0.0185 165. (0.01528) BD*( 1) C 5 - N 18 ( 66.62%) 0.8162* C 5 s( 19.79%)p 4.04( 80.05%)d 0.01( 0.16%) 0.0001 0.4447 -0.0045 -0.0101 0.0000 -0.7066 -0.0276 0.0051 -0.5475 -0.0257 0.0056 0.0005 0.0000 0.0000 0.0336 0.0000 0.0000 0.0086 -0.0206 ( 33.38%) -0.5777* N 18 s( 25.19%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5019 -0.0024 -0.0002 -0.0006 0.6819 0.0025 0.0038 0.5317 0.0033 -0.0017 -0.0005 0.0000 0.0000 0.0155 0.0000 0.0000 0.0029 -0.0098 166. (0.00516) BD*( 1) C 9 - H 10 ( 35.40%) 0.5950* C 9 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0000 -0.5238 -0.0002 -0.0013 -0.0001 0.6860 -0.0114 -0.0005 0.5035 0.0030 0.0047 -0.0226 0.0194 0.0054 -0.0174 0.0030 0.0031 -0.0074 0.0113 ( 64.60%) -0.8037* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0009 -0.0194 -0.0145 -0.0021 167. (0.00451) BD*( 1) C 9 - H 11 ( 36.57%) 0.6047* C 9 s( 26.57%)p 2.76( 73.38%)d 0.00( 0.05%) 0.0000 -0.5154 -0.0004 -0.0008 0.0002 0.0111 -0.0002 -0.0008 -0.5213 0.0232 0.0044 0.6791 0.0107 0.0048 0.0003 -0.0002 0.0207 0.0088 -0.0067 ( 63.43%) -0.7965* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0004 0.0104 -0.0217 168. (0.00431) BD*( 1) C 9 - H 12 ( 36.50%) 0.6041* C 9 s( 26.74%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5171 -0.0003 -0.0015 0.0001 -0.7265 0.0111 0.0004 0.4498 0.0081 0.0028 -0.0358 0.0205 0.0061 0.0165 -0.0040 0.0030 -0.0108 0.0114 ( 63.50%) -0.7969* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0189 -0.0146 -0.0031 169. (0.01943) BD*( 1) C 9 - N 18 ( 67.14%) 0.8194* C 9 s( 19.23%)p 4.19( 80.61%)d 0.01( 0.17%) 0.0001 0.4384 -0.0066 -0.0089 0.0000 -0.0244 0.0007 -0.0001 0.5200 0.0208 -0.0046 0.7304 0.0318 -0.0058 -0.0011 -0.0011 0.0334 -0.0118 0.0200 ( 32.86%) -0.5733* N 18 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.03%) 0.0000 0.5029 -0.0017 -0.0012 0.0003 0.0174 -0.0008 0.0013 -0.4975 -0.0006 -0.0012 -0.7064 -0.0019 0.0010 -0.0005 -0.0005 0.0143 -0.0043 0.0092 170. (0.02576) BD*( 1) C 13 - H 14 ( 37.32%) 0.6109* C 13 s( 28.22%)p 2.54( 71.72%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0128 -0.0007 -0.0003 -0.0089 0.0161 0.0049 -0.4670 -0.0020 -0.0053 -0.7059 0.0213 0.0034 -0.0008 -0.0039 -0.0190 0.0063 -0.0151 ( 62.68%) -0.7917* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0038 -0.0013 0.0150 0.0195 171. (0.02579) BD*( 1) C 13 - H 15 ( 37.32%) 0.6109* C 13 s( 28.22%)p 2.54( 71.72%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0128 -0.0007 -0.0003 -0.0090 0.0162 0.0049 -0.4650 -0.0020 -0.0053 0.7072 -0.0213 -0.0034 -0.0008 0.0039 0.0189 0.0063 -0.0152 ( 62.68%) -0.7917* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0038 -0.0013 0.0150 -0.0195 172. (0.00819) BD*( 1) C 13 - O 16 ( 65.67%) 0.8104* C 13 s( 23.48%)p 3.25( 76.28%)d 0.01( 0.24%) 0.0000 0.4819 -0.0507 0.0022 -0.0005 -0.6888 -0.0360 -0.0033 -0.5351 -0.0258 0.0098 0.0007 0.0000 0.0000 0.0422 -0.0001 0.0000 0.0067 -0.0235 ( 34.33%) -0.5859* O 16 s( 30.10%)p 2.32( 69.81%)d 0.00( 0.09%) 0.0000 0.5486 -0.0066 0.0035 -0.0029 0.6192 -0.0161 -0.0134 0.5606 -0.0087 0.0016 -0.0007 0.0000 0.0000 0.0213 0.0000 0.0000 -0.0079 -0.0184 173. (0.05061) BD*( 1) C 13 - N 18 ( 66.46%) 0.8153* C 13 s( 20.26%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0000 -0.4500 0.0050 0.0062 0.0015 -0.7208 -0.0198 0.0063 0.5250 0.0062 0.0011 -0.0008 0.0000 0.0000 0.0357 -0.0001 0.0000 -0.0111 0.0203 ( 33.54%) -0.5791* N 18 s( 24.22%)p 3.13( 75.74%)d 0.00( 0.04%) 0.0000 -0.4921 0.0010 -0.0020 0.0000 0.7307 -0.0015 -0.0004 -0.4727 -0.0009 0.0005 0.0007 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0065 0.0097 174. (0.00416) BD*( 1) O 16 - H 17 ( 22.58%) 0.4752* O 16 s( 22.24%)p 3.49( 77.69%)d 0.00( 0.07%) -0.0002 0.4709 -0.0252 -0.0027 0.0015 -0.7817 0.0469 -0.0016 0.4041 0.0123 -0.0089 0.0009 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0062 -0.0150 ( 77.42%) -0.8799* H 17 s( 99.73%)p 0.00( 0.27%) 0.9987 -0.0014 0.0474 -0.0204 -0.0001 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 35.0 86.5 34.9 91.5 2.9 -- -- -- 14. BD ( 1) C 13 - H 15 145.2 86.4 145.3 91.5 2.9 -- -- -- 15. BD ( 1) C 13 - O 16 90.0 220.0 90.0 217.1 2.9 90.0 43.2 3.2 16. BD ( 1) C 13 - N 18 90.0 326.3 89.9 324.1 2.3 -- -- -- 24. LP ( 1) O 16 -- -- 90.8 272.2 -- -- -- -- 25. LP ( 2) O 16 -- -- 0.4 281.4 -- -- -- -- 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 /173. BD*( 1) C 13 - N 18 2.54 0.75 0.039 2. BD ( 1) C 1 - H 3 /169. BD*( 1) C 9 - N 18 2.65 0.77 0.040 3. BD ( 1) C 1 - H 4 /165. BD*( 1) C 5 - N 18 2.68 0.76 0.040 4. BD ( 1) C 1 - N 18 / 52. RY*( 1) C 5 0.70 1.66 0.030 4. BD ( 1) C 1 - N 18 / 79. RY*( 2) C 9 0.61 1.63 0.028 4. BD ( 1) C 1 - N 18 /105. RY*( 2) C 13 0.92 1.73 0.036 4. BD ( 1) C 1 - N 18 /163. BD*( 1) C 5 - H 7 1.12 1.17 0.032 4. BD ( 1) C 1 - N 18 /165. BD*( 1) C 5 - N 18 0.60 0.96 0.021 4. BD ( 1) C 1 - N 18 /167. BD*( 1) C 9 - H 11 1.05 1.17 0.031 4. BD ( 1) C 1 - N 18 /169. BD*( 1) C 9 - N 18 0.58 0.96 0.021 4. BD ( 1) C 1 - N 18 /171. BD*( 1) C 13 - H 15 0.91 1.14 0.029 5. BD ( 1) C 5 - H 6 /173. BD*( 1) C 13 - N 18 2.32 0.76 0.038 6. BD ( 1) C 5 - H 7 /161. BD*( 1) C 1 - N 18 2.65 0.77 0.040 7. BD ( 1) C 5 - H 8 /169. BD*( 1) C 9 - N 18 2.65 0.77 0.040 8. BD ( 1) C 5 - N 18 / 27. RY*( 2) C 1 0.79 1.64 0.032 8. BD ( 1) C 5 - N 18 / 79. RY*( 2) C 9 0.79 1.64 0.032 8. BD ( 1) C 5 - N 18 /106. RY*( 3) C 13 0.83 1.73 0.034 8. BD ( 1) C 5 - N 18 /160. BD*( 1) C 1 - H 4 1.01 1.20 0.031 8. BD ( 1) C 5 - N 18 /161. BD*( 1) C 1 - N 18 0.61 0.97 0.022 8. BD ( 1) C 5 - N 18 /166. BD*( 1) C 9 - H 10 1.01 1.20 0.031 8. BD ( 1) C 5 - N 18 /169. BD*( 1) C 9 - N 18 0.61 0.97 0.022 8. BD ( 1) C 5 - N 18 /172. BD*( 1) C 13 - O 16 1.76 1.03 0.038 9. BD ( 1) C 9 - H 10 /165. BD*( 1) C 5 - N 18 2.68 0.76 0.040 10. BD ( 1) C 9 - H 11 /161. BD*( 1) C 1 - N 18 2.65 0.77 0.040 11. BD ( 1) C 9 - H 12 /173. BD*( 1) C 13 - N 18 2.54 0.75 0.039 12. BD ( 1) C 9 - N 18 / 27. RY*( 2) C 1 0.61 1.63 0.028 12. BD ( 1) C 9 - N 18 / 52. RY*( 1) C 5 0.70 1.66 0.030 12. BD ( 1) C 9 - N 18 /105. RY*( 2) C 13 0.94 1.73 0.036 12. BD ( 1) C 9 - N 18 /159. BD*( 1) C 1 - H 3 1.05 1.17 0.031 12. BD ( 1) C 9 - N 18 /161. BD*( 1) C 1 - N 18 0.58 0.96 0.021 12. BD ( 1) C 9 - N 18 /164. BD*( 1) C 5 - H 8 1.12 1.17 0.032 12. BD ( 1) C 9 - N 18 /165. BD*( 1) C 5 - N 18 0.60 0.96 0.021 12. BD ( 1) C 9 - N 18 /170. BD*( 1) C 13 - H 14 0.91 1.14 0.029 13. BD ( 1) C 13 - H 14 /126. RY*( 1) O 16 0.94 1.21 0.030 13. BD ( 1) C 13 - H 14 /169. BD*( 1) C 9 - N 18 2.84 0.79 0.042 14. BD ( 1) C 13 - H 15 /126. RY*( 1) O 16 0.94 1.21 0.030 14. BD ( 1) C 13 - H 15 /161. BD*( 1) C 1 - N 18 2.84 0.79 0.042 15. BD ( 1) C 13 - O 16 /165. BD*( 1) C 5 - N 18 1.31 1.11 0.034 16. BD ( 1) C 13 - N 18 / 26. RY*( 1) C 1 0.78 1.57 0.031 16. BD ( 1) C 13 - N 18 / 53. RY*( 2) C 5 0.97 1.66 0.036 16. BD ( 1) C 13 - N 18 / 78. RY*( 1) C 9 0.78 1.57 0.031 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 1 - H 2 0.99 1.18 0.031 16. BD ( 1) C 13 - N 18 /161. BD*( 1) C 1 - N 18 0.51 0.96 0.020 16. BD ( 1) C 13 - N 18 /162. BD*( 1) C 5 - H 6 1.05 1.18 0.032 16. BD ( 1) C 13 - N 18 /168. BD*( 1) C 9 - H 12 0.99 1.18 0.031 16. BD ( 1) C 13 - N 18 /169. BD*( 1) C 9 - N 18 0.51 0.96 0.020 16. BD ( 1) C 13 - N 18 /174. BD*( 1) O 16 - H 17 1.63 1.19 0.039 17. BD ( 1) O 16 - H 17 /106. RY*( 3) C 13 1.29 1.73 0.042 17. BD ( 1) O 16 - H 17 /173. BD*( 1) C 13 - N 18 3.62 0.95 0.053 18. CR ( 1) C 1 / 48. RY*( 1) H 4 0.55 10.95 0.069 20. CR ( 1) C 9 / 92. RY*( 1) H 10 0.55 10.95 0.069 21. CR ( 1) C 13 /172. BD*( 1) C 13 - O 16 0.60 10.48 0.071 22. CR ( 1) O 16 /104. RY*( 1) C 13 0.79 20.14 0.113 22. CR ( 1) O 16 /106. RY*( 3) C 13 1.16 19.99 0.136 22. CR ( 1) O 16 /109. RY*( 6) C 13 0.59 20.04 0.097 23. CR ( 1) N 18 / 28. RY*( 3) C 1 0.69 15.42 0.092 23. CR ( 1) N 18 / 54. RY*( 3) C 5 0.65 15.45 0.089 23. CR ( 1) N 18 / 80. RY*( 3) C 9 0.69 15.42 0.092 23. CR ( 1) N 18 /104. RY*( 1) C 13 0.57 15.45 0.084 23. CR ( 1) N 18 /109. RY*( 6) C 13 0.52 15.35 0.080 24. LP ( 1) O 16 /104. RY*( 1) C 13 1.86 1.76 0.052 24. LP ( 1) O 16 /109. RY*( 6) C 13 0.73 1.66 0.031 24. LP ( 1) O 16 /140. RY*( 1) H 17 1.02 2.19 0.043 24. LP ( 1) O 16 /170. BD*( 1) C 13 - H 14 1.25 1.02 0.032 24. LP ( 1) O 16 /171. BD*( 1) C 13 - H 15 1.14 1.02 0.031 24. LP ( 1) O 16 /173. BD*( 1) C 13 - N 18 4.27 0.82 0.053 25. LP ( 2) O 16 /107. RY*( 4) C 13 1.22 2.23 0.047 25. LP ( 2) O 16 /141. RY*( 2) H 17 1.58 2.62 0.058 25. LP ( 2) O 16 /170. BD*( 1) C 13 - H 14 6.86 0.73 0.064 25. LP ( 2) O 16 /171. BD*( 1) C 13 - H 15 7.02 0.73 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99029 -0.70708 173(v) 2. BD ( 1) C 1 - H 3 1.99057 -0.70699 169(v) 3. BD ( 1) C 1 - H 4 1.99038 -0.70288 165(v) 4. BD ( 1) C 1 - N 18 1.98584 -0.89867 163(v),167(v),105(v),171(v) 52(v),79(v),165(g),169(g) 5. BD ( 1) C 5 - H 6 1.99030 -0.71339 173(v) 6. BD ( 1) C 5 - H 7 1.99062 -0.71490 161(v) 7. BD ( 1) C 5 - H 8 1.99062 -0.71491 169(v) 8. BD ( 1) C 5 - N 18 1.98532 -0.90626 172(v),160(v),166(v),106(v) 27(v),79(v),161(g),169(g) 9. BD ( 1) C 9 - H 10 1.99038 -0.70289 165(v) 10. BD ( 1) C 9 - H 11 1.99057 -0.70699 161(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70709 173(v) 12. BD ( 1) C 9 - N 18 1.98584 -0.89866 164(v),159(v),105(v),170(v) 52(v),27(v),165(g),161(g) 13. BD ( 1) C 13 - H 14 1.98849 -0.72815 169(v),126(v) 14. BD ( 1) C 13 - H 15 1.98849 -0.72812 161(v),126(v) 15. BD ( 1) C 13 - O 16 1.99644 -1.04868 165(v) 16. BD ( 1) C 13 - N 18 1.98388 -0.90365 174(v),162(v),158(v),168(v) 53(v),78(v),26(v),161(g) 169(g) 17. BD ( 1) O 16 - H 17 1.98186 -0.90575 173(v),106(v) 18. CR ( 1) C 1 1.99953 -10.28296 48(v) 19. CR ( 1) C 5 1.99953 -10.29193 20. CR ( 1) C 9 1.99953 -10.28297 92(v) 21. CR ( 1) C 13 1.99944 -10.36155 172(g) 22. CR ( 1) O 16 1.99979 -19.16373 106(v),104(v),109(v) 23. CR ( 1) N 18 1.99954 -14.47265 28(v),80(v),54(v),104(v) 109(v) 24. LP ( 1) O 16 1.96313 -0.78300 173(v),104(v),170(v),171(v) 140(v),109(v) 25. LP ( 2) O 16 1.95716 -0.49297 171(v),170(v),141(v),107(v) 26. RY*( 1) C 1 0.00276 0.66400 27. RY*( 2) C 1 0.00229 0.73610 28. RY*( 3) C 1 0.00166 0.94481 29. RY*( 4) C 1 0.00044 0.77800 30. RY*( 5) C 1 0.00014 0.64138 31. RY*( 6) C 1 0.00006 0.58576 32. RY*( 7) C 1 0.00007 0.48970 33. RY*( 8) C 1 0.00005 1.68419 34. RY*( 9) C 1 0.00001 0.11544 35. RY*( 10) C 1 0.00001 2.07357 36. RY*( 11) C 1 0.00002 1.89281 37. RY*( 12) C 1 0.00000 1.85881 38. RY*( 13) C 1 0.00000 1.73447 39. RY*( 14) C 1 0.00000 4.14419 40. RY*( 1) H 2 0.00039 0.62460 41. RY*( 2) H 2 0.00006 2.18182 42. RY*( 3) H 2 0.00004 2.17799 43. RY*( 4) H 2 0.00001 2.78734 44. RY*( 1) H 3 0.00037 0.63425 45. RY*( 2) H 3 0.00007 2.17909 46. RY*( 3) H 3 0.00004 2.14938 47. RY*( 4) H 3 0.00001 2.81722 48. RY*( 1) H 4 0.00061 0.66884 49. RY*( 2) H 4 0.00007 2.18499 50. RY*( 3) H 4 0.00005 2.19378 51. RY*( 4) H 4 0.00001 2.78358 52. RY*( 1) C 5 0.00223 0.76416 53. RY*( 2) C 5 0.00221 0.75367 54. RY*( 3) C 5 0.00114 0.97445 55. RY*( 4) C 5 0.00042 0.64571 56. RY*( 5) C 5 0.00013 0.40974 57. RY*( 6) C 5 0.00008 0.57114 58. RY*( 7) C 5 0.00006 0.56337 59. RY*( 8) C 5 0.00003 1.81477 60. RY*( 9) C 5 0.00001 0.12794 61. RY*( 10) C 5 0.00001 2.09533 62. RY*( 11) C 5 0.00001 1.46710 63. RY*( 12) C 5 0.00001 2.09950 64. RY*( 13) C 5 0.00000 4.05014 65. RY*( 14) C 5 0.00000 1.92572 66. RY*( 1) H 6 0.00040 0.61005 67. RY*( 2) H 6 0.00006 2.17436 68. RY*( 3) H 6 0.00004 2.18261 69. RY*( 4) H 6 0.00001 2.78368 70. RY*( 1) H 7 0.00054 0.61624 71. RY*( 2) H 7 0.00006 2.17310 72. RY*( 3) H 7 0.00004 2.16740 73. RY*( 4) H 7 0.00001 2.78328 74. RY*( 1) H 8 0.00054 0.61623 75. RY*( 2) H 8 0.00006 2.17310 76. RY*( 3) H 8 0.00004 2.16739 77. RY*( 4) H 8 0.00001 2.78327 78. RY*( 1) C 9 0.00276 0.66418 79. RY*( 2) C 9 0.00229 0.73610 80. RY*( 3) C 9 0.00166 0.94492 81. RY*( 4) C 9 0.00044 0.77762 82. RY*( 5) C 9 0.00014 0.64091 83. RY*( 6) C 9 0.00006 0.58612 84. RY*( 7) C 9 0.00007 0.48937 85. RY*( 8) C 9 0.00005 1.68477 86. RY*( 9) C 9 0.00002 1.67614 87. RY*( 10) C 9 0.00001 2.07363 88. RY*( 11) C 9 0.00000 4.13959 89. RY*( 12) C 9 0.00000 1.86171 90. RY*( 13) C 9 0.00000 1.71871 91. RY*( 14) C 9 0.00001 0.34947 92. RY*( 1) H 10 0.00061 0.66856 93. RY*( 2) H 10 0.00007 2.18498 94. RY*( 3) H 10 0.00005 2.19375 95. RY*( 4) H 10 0.00001 2.78391 96. RY*( 1) H 11 0.00037 0.63422 97. RY*( 2) H 11 0.00007 2.17909 98. RY*( 3) H 11 0.00004 2.14947 99. RY*( 4) H 11 0.00001 2.81716 100. RY*( 1) H 12 0.00039 0.62457 101. RY*( 2) H 12 0.00006 2.18181 102. RY*( 3) H 12 0.00004 2.17801 103. RY*( 4) H 12 0.00001 2.78735 104. RY*( 1) C 13 0.00411 0.98117 105. RY*( 2) C 13 0.00279 0.83098 106. RY*( 3) C 13 0.00262 0.82453 107. RY*( 4) C 13 0.00221 1.73581 108. RY*( 5) C 13 0.00105 1.40980 109. RY*( 6) C 13 0.00052 0.87340 110. RY*( 7) C 13 0.00029 1.44490 111. RY*( 8) C 13 0.00008 0.50851 112. RY*( 9) C 13 0.00004 1.11568 113. RY*( 10) C 13 0.00002 1.66134 114. RY*( 11) C 13 0.00001 0.79736 115. RY*( 12) C 13 0.00001 0.74291 116. RY*( 13) C 13 0.00000 3.66227 117. RY*( 14) C 13 0.00000 1.66004 118. RY*( 1) H 14 0.00085 0.63860 119. RY*( 2) H 14 0.00007 2.21635 120. RY*( 3) H 14 0.00005 2.12257 121. RY*( 4) H 14 0.00001 2.84584 122. RY*( 1) H 15 0.00085 0.63867 123. RY*( 2) H 15 0.00007 2.21627 124. RY*( 3) H 15 0.00005 2.12275 125. RY*( 4) H 15 0.00001 2.84586 126. RY*( 1) O 16 0.00352 0.48378 127. RY*( 2) O 16 0.00106 1.05573 128. RY*( 3) O 16 0.00040 0.37176 129. RY*( 4) O 16 0.00017 1.13150 130. RY*( 5) O 16 0.00006 1.10413 131. RY*( 6) O 16 0.00004 0.90507 132. RY*( 7) O 16 0.00002 0.68711 133. RY*( 8) O 16 0.00003 1.76793 134. RY*( 9) O 16 0.00001 0.77215 135. RY*( 10) O 16 0.00000 2.49200 136. RY*( 11) O 16 0.00000 1.86981 137. RY*( 12) O 16 0.00001 1.92597 138. RY*( 13) O 16 0.00000 3.78160 139. RY*( 14) O 16 0.00001 2.06680 140. RY*( 1) H 17 0.00090 1.41186 141. RY*( 2) H 17 0.00085 2.12542 142. RY*( 3) H 17 0.00036 1.51776 143. RY*( 4) H 17 0.00000 2.78024 144. RY*( 1) N 18 0.00237 1.28802 145. RY*( 2) N 18 0.00209 0.98300 146. RY*( 3) N 18 0.00183 0.66112 147. RY*( 4) N 18 0.00183 0.67442 148. RY*( 5) N 18 0.00085 0.90655 149. RY*( 6) N 18 0.00076 1.51970 150. RY*( 7) N 18 0.00054 1.48809 151. RY*( 8) N 18 0.00046 0.96056 152. RY*( 9) N 18 0.00042 1.13970 153. RY*( 10) N 18 0.00026 1.74622 154. RY*( 11) N 18 0.00022 1.82240 155. RY*( 12) N 18 0.00015 1.38229 156. RY*( 13) N 18 0.00006 1.66151 157. RY*( 14) N 18 0.00000 2.55777 158. BD*( 1) C 1 - H 2 0.00431 0.27699 159. BD*( 1) C 1 - H 3 0.00451 0.27512 160. BD*( 1) C 1 - H 4 0.00516 0.29464 161. BD*( 1) C 1 - N 18 0.01943 0.05896 162. BD*( 1) C 5 - H 6 0.00419 0.27261 163. BD*( 1) C 5 - H 7 0.00489 0.26965 164. BD*( 1) C 5 - H 8 0.00489 0.26964 165. BD*( 1) C 5 - N 18 0.01528 0.05940 166. BD*( 1) C 9 - H 10 0.00516 0.29464 167. BD*( 1) C 9 - H 11 0.00451 0.27513 168. BD*( 1) C 9 - H 12 0.00431 0.27698 169. BD*( 1) C 9 - N 18 0.01943 0.05894 170. BD*( 1) C 13 - H 14 0.02576 0.24135 171. BD*( 1) C 13 - H 15 0.02579 0.24138 172. BD*( 1) C 13 - O 16 0.00819 0.12214 173. BD*( 1) C 13 - N 18 0.05061 0.04199 174. BD*( 1) O 16 - H 17 0.00416 0.28463 ------------------------------- Total Lewis 49.72780 ( 99.4556%) Valence non-Lewis 0.21059 ( 0.4212%) Rydberg non-Lewis 0.06161 ( 0.1232%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-277|SP|RB3LYP|6-31+G(d,p)|C4H12N1O1(1+)|LL4010|21-Nov-20 12|0||# b3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity||[N(CH3)3(C H2OH)]+_FREQ_MOIN||1,1|C,0,0.42000803,-0.87285606,1.23733409|H,0,1.338 7281,-1.45901111,1.21694309|H,0,0.40492703,-0.23007102,2.11831316|H,0, -0.45214603,-1.52336712,1.23176909|C,0,1.57174112,0.92780007,-0.000803 |H,0,2.48183019,0.32801403,0.000242|H,0,1.54014512,1.54958012,-0.89634 507|H,0,1.53959612,1.55185912,0.89313607|C,0,0.42057403,-0.87576007,-1 .2352411|H,0,-0.45141903,-1.52647312,-1.22842709|H,0,0.40558103,-0.235 04102,-2.11772516|H,0,1.3394381,-1.46163011,-1.21320309|C,0,-0.8798750 7,0.83996206,-0.00128|H,0,-0.84117606,1.46737011,0.89713607|H,0,-0.840 94506,1.46486911,-0.90143407|O,0,-1.94504515,-0.054478,-0.000186|H,0,- 2.79342921,0.41134603,0.000855|N,0,0.38493503,-0.002357,0.000024||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-289.4005192|RMSD=4.284e-009|Dipole= 0.3906962,0.5652432,0.000474|Quadrupole=3.0034775,-1.1311253,-1.872352 3,-2.5412411,-0.0042393,0.0002727|PG=C01 [X(C4H12N1O1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 20:00:04 2012.