Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djjk_NOH_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 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 C -2.49559 0.79183 -0.00925 H -2.84655 0.27269 0.88415 H -2.87061 1.81533 -0.01128 H -2.82721 0.2743 -0.90819 C -0.49822 1.53075 1.23367 H -0.88678 1.02428 2.11816 H 0.59234 1.51568 1.24213 H -0.85137 2.56201 1.2144 C -0.49272 1.52991 -1.23666 H 0.59437 1.60087 -1.18676 H -0.78921 0.94861 -2.10818 H -0.93079 2.52747 -1.27114 C -0.43356 -0.62429 0.00891 H -0.76643 -1.06949 0.95131 H 0.65301 -0.50791 0.00639 N -0.99154 0.82477 0.00089 O -0.83325 -1.30161 -1.11734 H -1.54791 -1.92241 -0.92109 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495591 0.791827 -0.009252 2 1 0 -2.846546 0.272695 0.884146 3 1 0 -2.870606 1.815332 -0.011277 4 1 0 -2.827206 0.274300 -0.908185 5 6 0 -0.498218 1.530748 1.233674 6 1 0 -0.886784 1.024283 2.118158 7 1 0 0.592340 1.515684 1.242127 8 1 0 -0.851372 2.562015 1.214399 9 6 0 -0.492722 1.529909 -1.236660 10 1 0 0.594369 1.600873 -1.186765 11 1 0 -0.789206 0.948606 -2.108183 12 1 0 -0.930789 2.527468 -1.271143 13 6 0 -0.433562 -0.624286 0.008905 14 1 0 -0.766434 -1.069487 0.951314 15 1 0 0.653012 -0.507906 0.006389 16 7 0 -0.991543 0.824765 0.000888 17 8 0 -0.833253 -1.301609 -1.117339 18 1 0 -1.547907 -1.922414 -0.921089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091250 0.000000 3 H 1.090047 1.783842 0.000000 4 H 1.088983 1.792437 1.783565 0.000000 5 C 2.465840 2.686915 2.694274 3.404468 0.000000 6 H 2.677343 2.434818 3.015925 3.672392 1.090780 7 H 3.409580 3.674113 3.694970 4.225893 1.090695 8 H 2.708199 3.054631 2.477322 3.693633 1.090230 9 C 2.462272 3.408651 2.690235 2.671005 2.470341 10 H 3.404254 4.229968 3.665217 3.680296 2.656537 11 H 2.709584 3.693716 3.079035 2.459294 3.404639 12 H 2.655828 3.660519 2.420183 2.967305 2.730325 13 C 2.501534 2.719028 3.448380 2.716255 2.479598 14 H 2.716093 2.476455 3.698148 3.083874 2.629237 15 H 3.406355 3.691436 4.220619 3.682419 2.643420 16 N 1.504444 2.127432 2.124206 2.121105 1.503842 17 O 2.893735 3.246186 3.884520 2.550114 3.696181 18 H 3.016067 3.124715 4.067928 2.542111 4.203472 6 7 8 9 10 6 H 0.000000 7 H 1.787935 0.000000 8 H 1.783999 1.783222 0.000000 9 C 3.415516 2.705910 2.683573 0.000000 10 H 3.667258 2.430387 2.963030 1.090546 0.000000 11 H 4.228144 3.668082 3.694117 1.088746 1.785705 12 H 3.707946 3.108079 2.487050 1.090053 1.786563 13 C 2.715167 2.674469 3.432243 2.489074 2.727196 14 H 2.399975 2.934953 3.642010 3.408667 3.681574 15 H 3.029545 2.371845 3.625861 2.647748 2.423634 16 N 2.129229 2.127611 2.123745 1.509164 2.127904 17 O 3.985107 3.941642 4.512751 2.854417 3.235325 18 H 4.284522 4.591371 5.015533 3.623747 4.132007 11 12 13 14 15 11 H 0.000000 12 H 1.792619 0.000000 13 C 2.661303 3.437922 0.000000 14 H 3.665207 4.231361 1.094140 0.000000 15 H 2.944968 3.654313 1.092792 1.795295 0.000000 16 N 2.122370 2.126252 1.552790 2.131238 2.116743 17 O 2.459102 3.833405 1.373662 2.082708 2.025269 18 H 3.198059 4.506087 1.947253 2.200927 2.775805 16 17 18 16 N 0.000000 17 O 2.407687 0.000000 18 H 2.950691 0.966770 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 -0.402460 1.506390 -0.147946 2 1 0 -0.346615 1.758241 -1.208266 3 1 0 -1.325652 1.901605 0.275993 4 1 0 0.454372 1.912170 0.387840 5 6 0 -1.570716 -0.585481 -0.730716 6 1 0 -1.523120 -0.295072 -1.781048 7 1 0 -1.534574 -1.671827 -0.640380 8 1 0 -2.492599 -0.210188 -0.285870 9 6 0 -0.464518 -0.352334 1.465770 10 1 0 -0.523909 -1.437397 1.557433 11 1 0 0.437917 0.014478 1.952009 12 1 0 -1.351521 0.108206 1.900905 13 6 0 0.905429 -0.577501 -0.600152 14 1 0 0.873691 -0.346801 -1.669223 15 1 0 0.828875 -1.656018 -0.441613 16 7 0 -0.399953 0.009443 0.002034 17 8 0 2.005172 -0.085431 0.059681 18 1 0 2.455017 0.593509 -0.461206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529036 2.6799694 2.6732609 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8980668924 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394713571 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0096 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35134 -14.63752 -10.47075 -10.41274 -10.41101 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17542 -0.92493 -0.91952 Alpha occ. eigenvalues -- -0.90390 -0.80331 -0.73459 -0.70802 -0.69723 Alpha occ. eigenvalues -- -0.66949 -0.63563 -0.60347 -0.59486 -0.58372 Alpha occ. eigenvalues -- -0.57763 -0.57479 -0.57242 -0.52930 -0.48770 Alpha virt. eigenvalues -- -0.12464 -0.09724 -0.06801 -0.06445 -0.06157 Alpha virt. eigenvalues -- -0.05050 -0.02883 -0.02512 -0.01879 -0.01191 Alpha virt. eigenvalues -- 0.00020 0.00592 0.01067 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07482 0.29056 0.29676 0.30072 Alpha virt. eigenvalues -- 0.31338 0.33224 0.37270 0.42195 0.43045 Alpha virt. eigenvalues -- 0.46478 0.53784 0.54781 0.56257 0.58447 Alpha virt. eigenvalues -- 0.59616 0.62408 0.64454 0.66446 0.66775 Alpha virt. eigenvalues -- 0.68396 0.69451 0.70824 0.72210 0.73159 Alpha virt. eigenvalues -- 0.74010 0.74211 0.75663 0.77510 0.78093 Alpha virt. eigenvalues -- 0.83375 0.89909 0.99057 1.03816 1.06065 Alpha virt. eigenvalues -- 1.19283 1.26036 1.26822 1.27819 1.30631 Alpha virt. eigenvalues -- 1.31439 1.42937 1.43224 1.55151 1.60217 Alpha virt. eigenvalues -- 1.60804 1.62949 1.63729 1.64958 1.65635 Alpha virt. eigenvalues -- 1.68986 1.69901 1.72326 1.82395 1.82527 Alpha virt. eigenvalues -- 1.83682 1.85775 1.86321 1.87871 1.89282 Alpha virt. eigenvalues -- 1.90809 1.91289 1.91709 1.93148 1.93502 Alpha virt. eigenvalues -- 2.05332 2.11108 2.11943 2.14371 2.20426 Alpha virt. eigenvalues -- 2.22420 2.23097 2.27092 2.39931 2.40658 Alpha virt. eigenvalues -- 2.41737 2.44833 2.45104 2.46117 2.47689 Alpha virt. eigenvalues -- 2.48929 2.50525 2.53016 2.63695 2.66898 Alpha virt. eigenvalues -- 2.68457 2.70198 2.73445 2.74434 2.74767 Alpha virt. eigenvalues -- 2.76823 2.81849 2.97620 3.03966 3.04953 Alpha virt. eigenvalues -- 3.06833 3.21006 3.22187 3.22351 3.23883 Alpha virt. eigenvalues -- 3.25620 3.28277 3.31120 3.33322 3.79729 Alpha virt. eigenvalues -- 3.98780 4.31192 4.33457 4.34016 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35134 -14.63752 -10.47075 -10.41274 -10.41101 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00282 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00056 0.04990 3 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 4 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 5 2PZ 0.00001 0.00002 0.00007 0.00007 0.00005 6 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 7 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 8 3PY -0.00003 0.00009 -0.00084 -0.00076 0.00126 9 3PZ 0.00004 0.00000 -0.00054 -0.00070 -0.00014 10 4XX 0.00004 0.00001 -0.00012 -0.00008 -0.00882 11 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 12 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 13 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 14 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 15 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00002 16 2 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 17 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 18 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 19 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 20 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 23 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 24 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 25 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 26 4 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 27 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 28 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 29 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 30 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 31 5 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00266 32 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 33 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 34 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 35 2PZ -0.00004 0.00014 0.00004 0.00040 0.00002 36 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 37 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 38 3PY 0.00006 0.00000 -0.00039 -0.00045 0.00140 39 3PZ 0.00003 -0.00001 -0.00044 -0.00055 -0.00006 40 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00015 41 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 42 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 43 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 44 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00001 45 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 46 6 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 47 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 48 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 49 3PY -0.00001 -0.00001 0.00003 0.00007 -0.00008 50 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 51 7 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 52 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 53 3PX 0.00001 -0.00004 -0.00006 0.00007 -0.00001 54 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 55 3PZ -0.00001 -0.00002 0.00003 0.00005 0.00000 56 8 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 57 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 58 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 59 3PY 0.00000 -0.00001 0.00000 0.00010 -0.00009 60 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 61 9 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 62 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 63 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 64 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 65 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 66 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 67 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 68 3PY 0.00019 0.00000 -0.00062 -0.00049 0.00141 69 3PZ 0.00028 0.00009 -0.00084 -0.00087 -0.00024 70 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 71 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 72 4ZZ -0.00004 0.00026 -0.00007 -0.00002 -0.00009 73 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 74 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 75 4YZ 0.00000 -0.00007 0.00001 0.00003 -0.00010 76 10 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 77 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 78 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 79 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 80 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 81 11 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 82 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 83 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 84 3PY 0.00002 -0.00001 0.00005 -0.00001 -0.00009 85 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 86 12 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 87 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 88 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 89 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 90 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 94 2PY 0.00007 0.00010 0.00066 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00068 0.00003 0.00004 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 98 3PY -0.00004 0.00006 -0.00068 -0.00059 0.00165 99 3PZ -0.00091 0.00011 -0.00113 -0.00080 -0.00002 100 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 101 4YY 0.00002 0.00004 -0.00864 -0.00014 -0.00007 102 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 103 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 104 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 105 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 106 14 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 107 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 108 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 109 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00011 110 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 111 15 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 112 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 113 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 114 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00003 115 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 0.00023 0.00027 118 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149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.73113 122 3PX 0.00000 0.19759 123 3PY 0.00000 0.00000 0.18888 124 3PZ 0.00000 0.00000 0.00000 0.20143 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00009 127 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00007 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00010 -0.00017 -0.00001 -0.00002 0.00000 133 2PX -0.00338 -0.00587 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00019 0.00013 0.00001 0.00000 135 2PZ 0.00006 0.00004 0.00001 0.00019 0.00000 136 3S -0.00030 -0.00347 -0.00016 -0.00012 0.00000 137 3PX -0.01951 -0.02387 -0.00027 0.00043 0.00079 138 3PY -0.00081 -0.00088 0.00128 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00146 0.00000 140 4XX -0.00010 0.00033 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00001 0.00003 0.00000 0.00000 144 4XZ -0.00001 -0.00002 0.00000 -0.00006 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00006 0.00008 -0.00008 -0.00002 0.00000 147 2S 0.00022 0.00049 -0.00030 -0.00014 -0.00002 148 3PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 149 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00156 127 4ZZ -0.00016 0.00150 128 4XY 0.00000 0.00000 0.00107 129 4XZ 0.00000 0.00000 0.00000 0.00115 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00001 0.00001 0.00000 0.00000 0.00000 137 3PX -0.00002 -0.00003 -0.00001 0.00001 0.00000 138 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04101 0.49918 133 2PX 0.00000 0.00000 0.62643 134 2PY 0.00000 0.00000 0.00000 0.69552 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70626 136 3S -0.03922 0.42873 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18658 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21819 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22702 140 4XX -0.00053 -0.00039 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00374 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00634 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02281 0.01799 0.04472 0.02814 147 2S 0.00037 -0.00624 0.00446 0.01236 0.00765 148 3PX -0.00010 0.00120 0.00029 0.00310 0.00119 149 3PY -0.00027 0.00361 0.00281 -0.00039 0.00331 150 3PZ -0.00019 0.00243 0.00091 0.00309 -0.00012 136 137 138 139 140 136 3S 0.71554 137 3PX 0.00000 0.23349 138 3PY 0.00000 0.00000 0.28131 139 3PZ 0.00000 0.00000 0.00000 0.29263 140 4XX -0.00096 0.00000 0.00000 0.00000 0.00093 141 4YY -0.00524 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01763 0.00000 0.00000 0.00000 -0.00011 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01750 0.01378 0.04652 0.03571 -0.00158 147 2S -0.03459 0.00542 0.02186 0.01619 -0.00121 148 3PX 0.00047 0.00160 0.00149 0.00048 -0.00001 149 3PY 0.00232 0.00127 0.00038 0.00157 -0.00013 150 3PZ 0.00248 0.00015 0.00130 0.00110 -0.00004 141 142 143 144 145 141 4YY 0.00062 142 4ZZ 0.00000 0.00309 143 4XY 0.00000 0.00000 0.00066 144 4XZ 0.00000 0.00000 0.00000 0.00135 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 146 18 H 1S 0.00131 0.00234 0.00011 0.00038 0.00304 147 2S 0.00140 0.00215 -0.00001 0.00005 0.00030 148 3PX 0.00001 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00005 0.00004 0.00000 -0.00001 -0.00001 146 147 148 149 150 146 18 H 1S 0.20488 147 2S 0.05974 0.04944 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00135 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69352 3 2PX 0.76694 4 2PY 0.56763 5 2PZ 0.76002 6 3S 0.60605 7 3PX 0.36040 8 3PY 0.12029 9 3PZ 0.34204 10 4XX -0.00845 11 4YY -0.00113 12 4ZZ -0.00767 13 4XY 0.00635 14 4XZ 0.00545 15 4YZ 0.00511 16 2 H 1S 0.52685 17 2S 0.29057 18 3PX 0.00232 19 3PY 0.00197 20 3PZ 0.00753 21 3 H 1S 0.52476 22 2S 0.27895 23 3PX 0.00625 24 3PY 0.00254 25 3PZ 0.00308 26 4 H 1S 0.52469 27 2S 0.28126 28 3PX 0.00588 29 3PY 0.00253 30 3PZ 0.00363 31 5 C 1S 1.99207 32 2S 0.69367 33 2PX 0.64384 34 2PY 0.73411 35 2PZ 0.71711 36 3S 0.60575 37 3PX 0.20789 38 3PY 0.31345 39 3PZ 0.29206 40 4XX -0.00577 41 4YY -0.00675 42 4ZZ -0.00733 43 4XY 0.00655 44 4XZ 0.00879 45 4YZ 0.00417 46 6 H 1S 0.52619 47 2S 0.28455 48 3PX 0.00176 49 3PY 0.00241 50 3PZ 0.00772 51 7 H 1S 0.52561 52 2S 0.28173 53 3PX 0.00177 54 3PY 0.00809 55 3PZ 0.00206 56 8 H 1S 0.52451 57 2S 0.27959 58 3PX 0.00647 59 3PY 0.00265 60 3PZ 0.00279 61 9 C 1S 1.99208 62 2S 0.69437 63 2PX 0.77103 64 2PY 0.75175 65 2PZ 0.57016 66 3S 0.60786 67 3PX 0.35288 68 3PY 0.33442 69 3PZ 0.12887 70 4XX -0.00828 71 4YY -0.00693 72 4ZZ -0.00243 73 4XY 0.00440 74 4XZ 0.00730 75 4YZ 0.00529 76 10 H 1S 0.52650 77 2S 0.28605 78 3PX 0.00235 79 3PY 0.00795 80 3PZ 0.00157 81 11 H 1S 0.52185 82 2S 0.26510 83 3PX 0.00659 84 3PY 0.00271 85 3PZ 0.00291 86 12 H 1S 0.52616 87 2S 0.28517 88 3PX 0.00596 89 3PY 0.00311 90 3PZ 0.00280 91 13 C 1S 1.99218 92 2S 0.70329 93 2PX 0.56213 94 2PY 0.73243 95 2PZ 0.71302 96 3S 0.48661 97 3PX 0.09293 98 3PY 0.27821 99 3PZ 0.22152 100 4XX 0.00599 101 4YY -0.00307 102 4ZZ -0.00246 103 4XY 0.01466 104 4XZ 0.01621 105 4YZ 0.00618 106 14 H 1S 0.53553 107 2S 0.29271 108 3PX 0.00128 109 3PY 0.00205 110 3PZ 0.00811 111 15 H 1S 0.53485 112 2S 0.27936 113 3PX 0.00105 114 3PY 0.00817 115 3PZ 0.00185 116 16 N 1S 1.99181 117 2S 0.78157 118 2PX 0.82652 119 2PY 0.81901 120 2PZ 0.82321 121 3S 0.89039 122 3PX 0.41253 123 3PY 0.41516 124 3PZ 0.42262 125 4XX -0.00364 126 4YY -0.00229 127 4ZZ -0.00280 128 4XY 0.00962 129 4XZ 0.01021 130 4YZ 0.00910 131 17 O 1S 1.99240 132 2S 0.89619 133 2PX 0.92200 134 2PY 0.99858 135 2PZ 1.01298 136 3S 0.97697 137 3PX 0.50638 138 3PY 0.57530 139 3PZ 0.60474 140 4XX 0.00321 141 4YY -0.00684 142 4ZZ -0.00995 143 4XY 0.00271 144 4XZ 0.00745 145 4YZ 0.00600 146 18 H 1S 0.48417 147 2S 0.12167 148 3PX 0.01141 149 3PY 0.01620 150 3PZ 0.01219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942867 0.387539 0.392174 0.386629 -0.042147 -0.003098 2 H 0.387539 0.514712 -0.023162 -0.023883 -0.003174 0.003275 3 H 0.392174 -0.023162 0.493643 -0.021891 -0.002641 -0.000391 4 H 0.386629 -0.023883 -0.021891 0.498393 0.004102 0.000037 5 C -0.042147 -0.003174 -0.002641 0.004102 4.920527 0.389139 6 H -0.003098 0.003275 -0.000391 0.000037 0.389139 0.506252 7 H 0.004072 0.000004 0.000011 -0.000187 0.389726 -0.023639 8 H -0.003456 -0.000341 0.002949 -0.000055 0.391287 -0.023211 9 C -0.046653 0.003939 -0.003375 -0.002796 -0.043547 0.003939 10 H 0.003875 -0.000202 0.000018 0.000042 -0.002702 0.000043 11 H -0.003009 0.000013 -0.000307 0.003213 0.003707 -0.000182 12 H -0.003246 0.000050 0.003405 -0.000542 -0.003301 -0.000009 13 C -0.033121 -0.002096 0.003678 -0.003715 -0.035562 -0.003339 14 H -0.005391 0.003618 -0.000040 0.000187 0.000339 0.003930 15 H 0.004595 -0.000034 -0.000145 0.000223 -0.000513 -0.000398 16 N 0.225065 -0.030483 -0.028533 -0.032503 0.232334 -0.029729 17 O -0.000059 -0.000480 0.000202 0.010526 0.002111 0.000025 18 H 0.001985 -0.000044 -0.000018 0.000209 -0.000082 -0.000013 7 8 9 10 11 12 1 C 0.004072 -0.003456 -0.046653 0.003875 -0.003009 -0.003246 2 H 0.000004 -0.000341 0.003939 -0.000202 0.000013 0.000050 3 H 0.000011 0.002949 -0.003375 0.000018 -0.000307 0.003405 4 H -0.000187 -0.000055 -0.002796 0.000042 0.003213 -0.000542 5 C 0.389726 0.391287 -0.043547 -0.002702 0.003707 -0.003301 6 H -0.023639 -0.023211 0.003939 0.000043 -0.000182 -0.000009 7 H 0.501374 -0.023128 -0.003414 0.003243 0.000016 -0.000318 8 H -0.023128 0.496947 -0.002438 -0.000521 0.000007 0.003101 9 C -0.003414 -0.002438 4.938293 0.389078 0.389109 0.391117 10 H 0.003243 -0.000521 0.389078 0.506128 -0.021552 -0.024008 11 H 0.000016 0.000007 0.389109 -0.021552 0.474034 -0.022317 12 H -0.000318 0.003101 0.391117 -0.024008 -0.022317 0.505155 13 C -0.002557 0.002797 -0.039788 -0.002214 -0.005795 0.003543 14 H -0.000734 -0.000069 0.004342 -0.000023 0.000338 -0.000158 15 H 0.004645 -0.000248 -0.004792 0.003712 -0.000242 -0.000043 16 N -0.029916 -0.027541 0.234212 -0.030266 -0.028626 -0.029304 17 O 0.000046 -0.000081 -0.004483 -0.000238 0.011038 0.000073 18 H 0.000004 0.000003 0.000024 0.000003 -0.000289 -0.000005 13 14 15 16 17 18 1 C -0.033121 -0.005391 0.004595 0.225065 -0.000059 0.001985 2 H -0.002096 0.003618 -0.000034 -0.030483 -0.000480 -0.000044 3 H 0.003678 -0.000040 -0.000145 -0.028533 0.000202 -0.000018 4 H -0.003715 0.000187 0.000223 -0.032503 0.010526 0.000209 5 C -0.035562 0.000339 -0.000513 0.232334 0.002111 -0.000082 6 H -0.003339 0.003930 -0.000398 -0.029729 0.000025 -0.000013 7 H -0.002557 -0.000734 0.004645 -0.029916 0.000046 0.000004 8 H 0.002797 -0.000069 -0.000248 -0.027541 -0.000081 0.000003 9 C -0.039788 0.004342 -0.004792 0.234212 -0.004483 0.000024 10 H -0.002214 -0.000023 0.003712 -0.030266 -0.000238 0.000003 11 H -0.005795 0.000338 -0.000242 -0.028626 0.011038 -0.000289 12 H 0.003543 -0.000158 -0.000043 -0.029304 0.000073 -0.000005 13 C 4.733919 0.386390 0.402654 0.165638 0.274884 -0.025497 14 H 0.386390 0.556284 -0.033412 -0.039580 -0.025128 -0.011222 15 H 0.402654 -0.033412 0.530441 -0.048987 -0.037641 0.005457 16 N 0.165638 -0.039580 -0.048987 6.963314 -0.062535 0.000460 17 O 0.274884 -0.025128 -0.037641 -0.062535 8.022292 0.297562 18 H -0.025497 -0.011222 0.005457 0.000460 0.297562 0.377103 Mulliken charges: 1 1 C -0.208621 2 H 0.170751 3 H 0.184421 4 H 0.182009 5 C -0.199603 6 H 0.177367 7 H 0.180752 8 H 0.183995 9 C -0.202768 10 H 0.175584 11 H 0.200845 12 H 0.176806 13 C 0.180180 14 H 0.160330 15 H 0.174728 16 N -0.403018 17 O -0.488115 18 H 0.354360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328560 5 C 0.342511 9 C 0.350467 13 C 0.515237 16 N -0.403018 17 O -0.133755 Electronic spatial extent (au): = 608.5322 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4765 Y= 0.7663 Z= -1.3441 Tot= 2.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4394 YY= -30.0524 ZZ= -30.4690 XY= 2.7799 XZ= -3.0863 YZ= -0.3300 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2142 YY= -0.3988 ZZ= -0.8154 XY= 2.7799 XZ= -3.0863 YZ= -0.3300 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7407 YYY= 1.1833 ZZZ= 0.5536 XYY= 1.6450 XXY= 7.6237 XXZ= -7.9564 XZZ= 0.8325 YZZ= -0.3134 YYZ= -0.6580 XYZ= -1.4975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.6240 YYYY= -175.2445 ZZZZ= -175.7922 XXXY= 22.6522 XXXZ= -16.5759 YYYX= 1.2918 YYYZ= -1.1890 ZZZX= -2.0129 ZZZY= -3.1304 XXYY= -82.0137 XXZZ= -82.7584 YYZZ= -62.6746 XXYZ= 0.9992 YYXZ= -1.2338 ZZXY= 1.6080 N-N= 2.848980668924D+02 E-N=-1.231881204835D+03 KE= 2.866400885165D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351337 29.027829 2 O -14.637515 21.960083 3 O -10.470746 15.888911 4 O -10.412745 15.883938 5 O -10.411005 15.883883 6 O -10.404201 15.883932 7 O -1.244059 2.354213 8 O -1.175423 1.984191 9 O -0.924927 1.422259 10 O -0.919519 1.421163 11 O -0.903904 1.626646 12 O -0.803311 1.580207 13 O -0.734593 1.536236 14 O -0.708018 1.243985 15 O -0.697229 1.266692 16 O -0.669491 1.336838 17 O -0.635626 1.333713 18 O -0.603466 1.142408 19 O -0.594860 1.252736 20 O -0.583722 1.358627 21 O -0.577632 1.185039 22 O -0.574790 1.227474 23 O -0.572422 1.230606 24 O -0.529298 2.014002 25 O -0.487700 2.274434 26 V -0.124645 1.110287 27 V -0.097244 1.335659 28 V -0.068012 1.402465 29 V -0.064449 1.357270 30 V -0.061572 1.748013 31 V -0.050499 1.449647 32 V -0.028826 1.349176 33 V -0.025121 1.388919 34 V -0.018787 1.514258 35 V -0.011905 1.090913 36 V 0.000200 1.311939 37 V 0.005923 1.111993 38 V 0.010666 1.308644 39 V 0.023055 1.305569 40 V 0.037361 1.154915 41 V 0.046697 1.134434 42 V 0.074820 1.979539 43 V 0.290557 1.712230 44 V 0.296755 1.832843 45 V 0.300715 1.836299 46 V 0.313376 1.716871 47 V 0.332244 2.453643 48 V 0.372703 2.480463 49 V 0.421948 1.880139 50 V 0.430451 1.804005 51 V 0.464775 1.872585 52 V 0.537842 2.608004 53 V 0.547809 2.595271 54 V 0.562573 2.770077 55 V 0.584475 2.221389 56 V 0.596155 2.354224 57 V 0.624083 2.258105 58 V 0.644543 2.398670 59 V 0.664460 2.334463 60 V 0.667752 2.386801 61 V 0.683965 2.183469 62 V 0.694510 2.308548 63 V 0.708235 2.312765 64 V 0.722100 2.207562 65 V 0.731590 2.517485 66 V 0.740103 2.492120 67 V 0.742113 2.440602 68 V 0.756631 2.544548 69 V 0.775100 2.530683 70 V 0.780933 2.531908 71 V 0.833749 2.829712 72 V 0.899093 3.144360 73 V 0.990568 2.654232 74 V 1.038158 2.401621 75 V 1.060646 2.418742 76 V 1.192827 2.555865 77 V 1.260356 2.474796 78 V 1.268225 2.488016 79 V 1.278193 2.570736 80 V 1.306305 2.570224 81 V 1.314390 2.585305 82 V 1.429366 2.724651 83 V 1.432235 2.725422 84 V 1.551511 3.181681 85 V 1.602167 3.024213 86 V 1.608037 3.089889 87 V 1.629493 3.175425 88 V 1.637293 3.129551 89 V 1.649581 3.207552 90 V 1.656350 2.980508 91 V 1.689859 3.242274 92 V 1.699012 3.454529 93 V 1.723257 3.260092 94 V 1.823950 2.908632 95 V 1.825270 3.007946 96 V 1.836821 2.911909 97 V 1.857754 3.313496 98 V 1.863212 3.238991 99 V 1.878712 3.247465 100 V 1.892818 3.425734 101 V 1.908092 3.286182 102 V 1.912890 3.222829 103 V 1.917093 3.300520 104 V 1.931477 3.176891 105 V 1.935024 3.319151 106 V 2.053322 3.507741 107 V 2.111080 3.442284 108 V 2.119426 3.458880 109 V 2.143705 3.476859 110 V 2.204260 3.393288 111 V 2.224201 3.408507 112 V 2.230974 3.431460 113 V 2.270917 3.528581 114 V 2.399309 3.663050 115 V 2.406580 3.749594 116 V 2.417371 3.647168 117 V 2.448330 3.593349 118 V 2.451040 3.622768 119 V 2.461165 3.714310 120 V 2.476887 3.641482 121 V 2.489294 3.753116 122 V 2.505252 3.880693 123 V 2.530155 3.877576 124 V 2.636948 4.287455 125 V 2.668975 3.798241 126 V 2.684575 3.957097 127 V 2.701976 3.960014 128 V 2.734452 4.105388 129 V 2.744340 4.159405 130 V 2.747675 4.175066 131 V 2.768226 4.277787 132 V 2.818485 4.287984 133 V 2.976198 4.922172 134 V 3.039665 4.970612 135 V 3.049531 4.958226 136 V 3.068333 5.016718 137 V 3.210064 5.058783 138 V 3.221869 5.091788 139 V 3.223506 5.210396 140 V 3.238825 5.191958 141 V 3.256204 5.141974 142 V 3.282768 5.640445 143 V 3.311199 5.198674 144 V 3.333217 5.343404 145 V 3.797294 9.892918 146 V 3.987798 10.414265 147 V 4.311922 10.166532 148 V 4.334572 10.115671 149 V 4.340159 10.136841 150 V 4.347393 10.184249 Total kinetic energy from orbitals= 2.866400885165D+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: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28752 2 C 1 S Val( 2S) 1.11203 -0.47232 3 C 1 S Ryd( 3S) 0.00128 1.10868 4 C 1 S Ryd( 4S) 0.00002 4.13882 5 C 1 px Val( 2p) 1.29131 -0.30025 6 C 1 px Ryd( 3p) 0.00357 0.52131 7 C 1 py Val( 2p) 0.79738 -0.26089 8 C 1 py Ryd( 3p) 0.00344 0.39912 9 C 1 pz Val( 2p) 1.27845 -0.29821 10 C 1 pz Ryd( 3p) 0.00313 0.52765 11 C 1 dxy Ryd( 3d) 0.00047 2.05454 12 C 1 dxz Ryd( 3d) 0.00060 2.14973 13 C 1 dyz Ryd( 3d) 0.00038 1.97448 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.12862 15 C 1 dz2 Ryd( 3d) 0.00101 2.23554 16 H 2 S Val( 1S) 0.73692 -0.09751 17 H 2 S Ryd( 2S) 0.00053 0.47598 18 H 2 px Ryd( 2p) 0.00006 2.16934 19 H 2 py Ryd( 2p) 0.00010 2.13844 20 H 2 pz Ryd( 2p) 0.00035 2.79058 21 H 3 S Val( 1S) 0.72689 -0.08824 22 H 3 S Ryd( 2S) 0.00050 0.47614 23 H 3 px Ryd( 2p) 0.00027 2.64519 24 H 3 py Ryd( 2p) 0.00012 2.19847 25 H 3 pz Ryd( 2p) 0.00010 2.27285 26 H 4 S Val( 1S) 0.72717 -0.08714 27 H 4 S Ryd( 2S) 0.00139 0.48924 28 H 4 px Ryd( 2p) 0.00025 2.58264 29 H 4 py Ryd( 2p) 0.00013 2.20679 30 H 4 pz Ryd( 2p) 0.00013 2.33276 31 C 5 S Cor( 1S) 1.99946 -10.28953 32 C 5 S Val( 2S) 1.11160 -0.47380 33 C 5 S Ryd( 3S) 0.00117 1.11088 34 C 5 S Ryd( 4S) 0.00002 4.13706 35 C 5 px Val( 2p) 0.98839 -0.27743 36 C 5 px Ryd( 3p) 0.00304 0.45113 37 C 5 py Val( 2p) 1.21017 -0.29458 38 C 5 py Ryd( 3p) 0.00309 0.50502 39 C 5 pz Val( 2p) 1.16840 -0.29100 40 C 5 pz Ryd( 3p) 0.00308 0.49493 41 C 5 dxy Ryd( 3d) 0.00064 1.99965 42 C 5 dxz Ryd( 3d) 0.00085 2.06110 43 C 5 dyz Ryd( 3d) 0.00046 1.98009 44 C 5 dx2y2 Ryd( 3d) 0.00093 2.24249 45 C 5 dz2 Ryd( 3d) 0.00085 2.25685 46 H 6 S Val( 1S) 0.73251 -0.09409 47 H 6 S Ryd( 2S) 0.00058 0.47720 48 H 6 px Ryd( 2p) 0.00006 2.12769 49 H 6 py Ryd( 2p) 0.00007 2.19816 50 H 6 pz Ryd( 2p) 0.00038 2.78161 51 H 7 S Val( 1S) 0.73008 -0.09189 52 H 7 S Ryd( 2S) 0.00058 0.47969 53 H 7 px Ryd( 2p) 0.00006 2.12303 54 H 7 py Ryd( 2p) 0.00039 2.82850 55 H 7 pz Ryd( 2p) 0.00005 2.15738 56 H 8 S Val( 1S) 0.72510 -0.08825 57 H 8 S Ryd( 2S) 0.00055 0.47402 58 H 8 px Ryd( 2p) 0.00033 2.62531 59 H 8 py Ryd( 2p) 0.00008 2.23564 60 H 8 pz Ryd( 2p) 0.00009 2.25757 61 C 9 S Cor( 1S) 1.99946 -10.28104 62 C 9 S Val( 2S) 1.11560 -0.46696 63 C 9 S Ryd( 3S) 0.00133 1.11942 64 C 9 S Ryd( 4S) 0.00002 4.14325 65 C 9 px Val( 2p) 1.29232 -0.29197 66 C 9 px Ryd( 3p) 0.00333 0.53678 67 C 9 py Val( 2p) 1.25634 -0.29012 68 C 9 py Ryd( 3p) 0.00319 0.52620 69 C 9 pz Val( 2p) 0.81272 -0.25605 70 C 9 pz Ryd( 3p) 0.00343 0.41544 71 C 9 dxy Ryd( 3d) 0.00052 2.09083 72 C 9 dxz Ryd( 3d) 0.00055 2.13002 73 C 9 dyz Ryd( 3d) 0.00044 1.94858 74 C 9 dx2y2 Ryd( 3d) 0.00084 2.28860 75 C 9 dz2 Ryd( 3d) 0.00136 2.11584 76 H 10 S Val( 1S) 0.73330 -0.08685 77 H 10 S Ryd( 2S) 0.00050 0.48608 78 H 10 px Ryd( 2p) 0.00006 2.18255 79 H 10 py Ryd( 2p) 0.00038 2.83380 80 H 10 pz Ryd( 2p) 0.00007 2.11328 81 H 11 S Val( 1S) 0.71597 -0.06912 82 H 11 S Ryd( 2S) 0.00104 0.50176 83 H 11 px Ryd( 2p) 0.00030 2.63814 84 H 11 py Ryd( 2p) 0.00008 2.25784 85 H 11 pz Ryd( 2p) 0.00015 2.26792 86 H 12 S Val( 1S) 0.73258 -0.08636 87 H 12 S Ryd( 2S) 0.00050 0.48141 88 H 12 px Ryd( 2p) 0.00026 2.61470 89 H 12 py Ryd( 2p) 0.00010 2.28391 90 H 12 pz Ryd( 2p) 0.00014 2.22810 91 C 13 S Cor( 1S) 1.99939 -10.36053 92 C 13 S Val( 2S) 1.01814 -0.45914 93 C 13 S Ryd( 3S) 0.00457 1.04914 94 C 13 S Ryd( 4S) 0.00008 4.14396 95 C 13 px Val( 2p) 0.67554 -0.26018 96 C 13 px Ryd( 3p) 0.00605 0.44335 97 C 13 py Val( 2p) 1.12040 -0.30041 98 C 13 py Ryd( 3p) 0.00340 0.53958 99 C 13 pz Val( 2p) 1.07105 -0.28946 100 C 13 pz Ryd( 3p) 0.00475 0.56580 101 C 13 dxy Ryd( 3d) 0.00163 1.95778 102 C 13 dxz Ryd( 3d) 0.00173 2.00333 103 C 13 dyz Ryd( 3d) 0.00087 1.93814 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.16835 105 C 13 dz2 Ryd( 3d) 0.00159 2.27260 106 H 14 S Val( 1S) 0.76104 -0.11531 107 H 14 S Ryd( 2S) 0.00098 0.45766 108 H 14 px Ryd( 2p) 0.00006 2.15297 109 H 14 py Ryd( 2p) 0.00007 2.22579 110 H 14 pz Ryd( 2p) 0.00045 2.79726 111 H 15 S Val( 1S) 0.74922 -0.09726 112 H 15 S Ryd( 2S) 0.00119 0.46595 113 H 15 px Ryd( 2p) 0.00004 2.15528 114 H 15 py Ryd( 2p) 0.00047 2.81431 115 H 15 pz Ryd( 2p) 0.00007 2.24930 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27224 -0.81623 118 N 16 S Ryd( 3S) 0.00100 1.51664 119 N 16 S Ryd( 4S) 0.00003 3.90288 120 N 16 px Val( 2p) 1.35133 -0.49132 121 N 16 px Ryd( 3p) 0.00048 0.78598 122 N 16 py Val( 2p) 1.34186 -0.48968 123 N 16 py Ryd( 3p) 0.00062 0.80136 124 N 16 pz Val( 2p) 1.34959 -0.48994 125 N 16 pz Ryd( 3p) 0.00059 0.80482 126 N 16 dxy Ryd( 3d) 0.00083 1.90395 127 N 16 dxz Ryd( 3d) 0.00094 1.95181 128 N 16 dyz Ryd( 3d) 0.00078 1.83660 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.08658 130 N 16 dz2 Ryd( 3d) 0.00096 2.09473 131 O 17 S Cor( 1S) 1.99981 -19.16051 132 O 17 S Val( 2S) 1.66989 -1.07337 133 O 17 S Ryd( 3S) 0.00102 1.32588 134 O 17 S Ryd( 4S) 0.00002 3.52348 135 O 17 px Val( 2p) 1.58299 -0.48117 136 O 17 px Ryd( 3p) 0.00198 0.91766 137 O 17 py Val( 2p) 1.70566 -0.47965 138 O 17 py Ryd( 3p) 0.00194 0.95654 139 O 17 pz Val( 2p) 1.75449 -0.49431 140 O 17 pz Ryd( 3p) 0.00133 0.92904 141 O 17 dxy Ryd( 3d) 0.00079 2.19926 142 O 17 dxz Ryd( 3d) 0.00134 2.18617 143 O 17 dyz Ryd( 3d) 0.00153 2.16819 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00220 145 O 17 dz2 Ryd( 3d) 0.00203 1.87263 146 H 18 S Val( 1S) 0.47561 -0.01581 147 H 18 S Ryd( 2S) 0.00097 0.45403 148 H 18 px Ryd( 2p) 0.00086 2.32393 149 H 18 py Ryd( 2p) 0.00100 2.50246 150 H 18 pz Ryd( 2p) 0.00091 2.41330 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49380 1.99946 4.47916 0.01517 6.49380 H 2 0.26204 0.00000 0.73692 0.00104 0.73796 H 3 0.27212 0.00000 0.72689 0.00100 0.72788 H 4 0.27093 0.00000 0.72717 0.00190 0.72907 C 5 -0.49216 1.99946 4.47856 0.01413 6.49216 H 6 0.26641 0.00000 0.73251 0.00109 0.73359 H 7 0.26883 0.00000 0.73008 0.00108 0.73117 H 8 0.27385 0.00000 0.72510 0.00105 0.72615 C 9 -0.49145 1.99946 4.47698 0.01502 6.49145 H 10 0.26569 0.00000 0.73330 0.00101 0.73431 H 11 0.28247 0.00000 0.71597 0.00156 0.71753 H 12 0.26642 0.00000 0.73258 0.00100 0.73358 C 13 0.08852 1.99939 3.88513 0.02695 5.91148 H 14 0.23740 0.00000 0.76104 0.00156 0.76260 H 15 0.24902 0.00000 0.74922 0.00176 0.75098 N 16 -0.32165 1.99949 5.31503 0.00714 7.32165 O 17 -0.72527 1.99981 6.71303 0.01244 8.72527 H 18 0.52065 0.00000 0.47561 0.00375 0.47935 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.74) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.72) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 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 49.69144 0.30856 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69438 ( 99.196% of 38) ================== ============================ Total Lewis 49.69144 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24582 ( 0.492% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30856 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99112) BD ( 1) C 1 - H 2 ( 63.13%) 0.7945* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0035 0.0005 -0.0479 0.0027 -0.1815 -0.0244 0.8379 -0.0114 -0.0002 0.0023 0.0046 -0.0003 -0.0225 ( 36.87%) 0.6072* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0091 -0.0211 2. (1.99046) BD ( 1) C 1 - H 3 ( 63.61%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.7307 0.0136 0.2946 0.0204 0.3364 -0.0089 -0.0087 -0.0139 0.0042 0.0140 -0.0053 ( 36.39%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0116 -0.0080 3. (1.99099) BD ( 1) C 1 - H 4 ( 63.67%) 0.7979* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6803 -0.0126 0.3060 0.0199 0.4202 -0.0085 0.0085 0.0161 0.0055 0.0119 -0.0021 ( 36.33%) 0.6027* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0110 -0.0109 4. (1.98524) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 0.0017 -0.0007 -0.8841 -0.0376 0.0850 0.0040 -0.0003 -0.0002 -0.0065 -0.0344 -0.0197 ( 65.94%) 0.8120* N 16 s( 25.46%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5046 -0.0036 0.0001 0.0007 -0.0004 0.8585 0.0020 -0.0897 -0.0002 -0.0008 0.0003 -0.0033 -0.0153 -0.0087 5. (1.99084) BD ( 1) C 5 - H 6 ( 63.35%) 0.7959* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0548 0.0227 -0.2359 0.0141 0.8230 -0.0011 -0.0014 0.0056 0.0120 0.0017 -0.0187 ( 36.65%) 0.6054* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0042 -0.0225 6. (1.99061) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0456 0.0224 0.8529 -0.0044 -0.0784 0.0136 0.0053 -0.0002 0.0055 0.0187 0.0107 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 0.0000 7. (1.99029) BD ( 1) C 5 - H 8 ( 63.69%) 0.7981* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.7154 -0.0064 0.3045 -0.0160 0.3602 -0.0190 -0.0124 -0.0146 0.0072 0.0085 -0.0035 ( 36.31%) 0.6025* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0058 -0.0070 8. (1.98454) BD ( 1) C 5 - N 16 ( 34.07%) 0.5837* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4575 0.0232 -0.0025 -0.6926 -0.0276 -0.3502 -0.0156 -0.4298 -0.0197 -0.0213 -0.0261 -0.0136 -0.0160 0.0061 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.6709 0.0027 0.3409 -0.0001 0.4206 -0.0002 -0.0094 -0.0121 -0.0061 -0.0075 0.0028 9. (1.99083) BD ( 1) C 9 - H 10 ( 63.30%) 0.7956* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5121 -0.0033 0.0004 0.0476 0.0006 0.8551 -0.0080 -0.0550 -0.0259 -0.0022 0.0000 -0.0017 0.0196 0.0118 ( 36.70%) 0.6058* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0221 0.0061 10. (1.99056) BD ( 1) C 9 - H 11 ( 64.22%) 0.8014* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7103 -0.0135 0.2952 -0.0122 0.3716 0.0173 0.0124 0.0113 0.0053 0.0113 -0.0076 ( 35.78%) 0.5982* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0060 -0.0123 11. (1.99048) BD ( 1) C 9 - H 12 ( 63.32%) 0.7957* C 9 s( 26.46%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0026 -0.0004 -0.7007 0.0109 0.3685 -0.0125 0.3278 0.0203 -0.0152 -0.0095 0.0053 0.0096 -0.0089 ( 36.68%) 0.6056* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0080 -0.0125 12. (1.98443) BD ( 1) C 9 - N 16 ( 33.59%) 0.5796* C 9 s( 20.44%)p 3.88( 79.40%)d 0.01( 0.16%) 0.0003 0.4515 -0.0237 0.0025 0.0364 -0.0001 0.2112 0.0098 -0.8641 -0.0365 0.0004 -0.0027 -0.0162 -0.0019 0.0370 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0384 -0.0007 -0.2087 0.0001 0.8370 0.0007 0.0006 -0.0020 -0.0069 -0.0007 0.0159 13. (1.99024) BD ( 1) C 13 - H 14 ( 62.33%) 0.7895* C 13 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.0073 -0.0157 -0.2009 0.0247 0.8219 -0.0098 0.0006 -0.0025 0.0118 0.0030 -0.0221 ( 37.67%) 0.6137* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0024 -0.0234 14. (1.98438) BD ( 1) C 13 - H 15 ( 62.92%) 0.7932* C 13 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0358 -0.0296 0.8360 -0.0143 -0.1367 0.0169 -0.0051 0.0014 0.0084 0.0213 0.0089 ( 37.08%) 0.6089* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0232 0.0021 15. (1.98196) BD ( 1) C 13 - N 16 ( 32.72%) 0.5720* C 13 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0003 0.4500 -0.0135 -0.0006 -0.7171 -0.0206 0.3748 0.0078 0.3746 0.0036 -0.0251 -0.0244 0.0101 0.0183 -0.0106 ( 67.28%) 0.8203* N 16 s( 23.48%)p 3.26( 76.48%)d 0.00( 0.03%) 0.0000 0.4846 0.0026 0.0002 0.7402 -0.0032 -0.3206 0.0016 -0.3378 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 16. (1.99697) BD ( 1) C 13 - O 17 ( 33.90%) 0.5822* C 13 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.6916 0.0486 0.3424 0.0034 0.4025 0.0230 0.0288 0.0311 0.0157 0.0182 -0.0079 ( 66.10%) 0.8130* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6523 -0.0052 -0.2777 -0.0072 -0.4168 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 17. (1.98890) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4290 0.0283 0.6257 0.0166 -0.4490 0.0089 0.0048 -0.0036 -0.0223 -0.0095 0.0107 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0270 -0.0322 0.0229 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99939) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 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 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97913) LP ( 1) O 17 s( 45.51%)p 1.20( 54.41%)d 0.00( 0.07%) 0.0000 0.6745 0.0112 0.0009 0.2789 0.0036 -0.2377 0.0062 0.6401 -0.0071 0.0109 -0.0138 0.0116 0.0014 -0.0172 25. (1.90242) LP ( 2) O 17 s( 0.13%)p99.99( 99.76%)d 0.94( 0.12%) 0.0001 0.0347 0.0072 -0.0006 -0.5577 0.0087 0.6878 -0.0086 0.4618 -0.0062 -0.0146 0.0099 -0.0162 0.0023 -0.0246 26. (0.00364) RY*( 1) C 1 s( 0.32%)p99.99( 92.97%)d20.65( 6.71%) 0.0000 -0.0032 0.0568 -0.0033 -0.0199 -0.8401 -0.0089 0.1966 0.0115 0.4297 0.2239 0.0373 -0.1118 0.0137 0.0535 27. (0.00305) RY*( 2) C 1 s( 0.01%)p99.99( 90.09%)d99.99( 9.90%) 0.0000 0.0003 0.0114 -0.0019 0.0096 0.4469 0.0014 0.0869 0.0177 0.8326 -0.1458 -0.0373 -0.2570 -0.0108 0.1007 28. (0.00152) RY*( 3) C 1 s( 50.81%)p 0.93( 47.34%)d 0.04( 1.84%) 0.0000 -0.0069 0.7128 0.0045 0.0036 0.1044 -0.0474 0.6656 0.0035 -0.1311 -0.0818 -0.0161 0.0313 -0.0574 -0.0849 29. (0.00035) RY*( 4) C 1 s( 43.45%)p 1.08( 47.04%)d 0.22( 9.51%) 0.0000 0.0140 0.6442 0.1389 -0.0035 -0.0311 0.0315 -0.6778 -0.0029 0.0947 0.1404 0.0266 -0.0597 -0.2488 -0.0962 30. (0.00005) RY*( 5) C 1 s( 3.31%)p 2.50( 8.28%)d26.67( 88.41%) 31. (0.00002) RY*( 6) C 1 s( 1.54%)p 5.09( 7.83%)d58.88( 90.63%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 33. (0.00001) RY*( 8) C 1 s( 2.07%)p 1.65( 3.41%)d45.68( 94.52%) 34. (0.00002) RY*( 9) C 1 s( 15.90%)p 0.05( 0.86%)d 5.24( 83.24%) 35. (0.00000) RY*(10) C 1 s( 82.55%)p 0.03( 2.22%)d 0.18( 15.23%) 36. (0.00053) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0006 0.0145 -0.0353 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0362 0.0182 0.0161 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00140) RY*( 1) H 4 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0405 0.0841 0.0075 45. (0.00006) RY*( 2) H 4 s( 0.76%)p99.99( 99.24%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00303) RY*( 1) C 5 s( 0.04%)p99.99( 89.73%)d99.99( 10.23%) 0.0000 -0.0002 0.0200 0.0006 0.0016 0.0150 -0.0166 -0.7591 0.0128 0.5661 -0.1481 0.1114 -0.0495 0.1430 0.2122 49. (0.00296) RY*( 2) C 5 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0767 0.0020 0.0184 0.5574 -0.0084 -0.4497 -0.0118 -0.6193 -0.0577 -0.0767 -0.0711 0.2290 -0.1743 50. (0.00116) RY*( 3) C 5 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0312 -0.5258 0.0187 -0.1842 0.0224 -0.2546 0.0826 0.0887 0.0663 0.0315 -0.0108 51. (0.00027) RY*( 4) C 5 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1982 -0.0261 0.5883 -0.0138 0.3178 -0.0173 0.3904 0.0925 0.1075 0.0459 0.0945 -0.0454 52. (0.00003) RY*( 5) C 5 s( 0.90%)p10.14( 9.11%)d99.99( 90.00%) 53. (0.00002) RY*( 6) C 5 s( 1.97%)p 1.23( 2.44%)d48.44( 95.59%) 54. (0.00001) RY*( 7) C 5 s( 2.18%)p 0.09( 0.20%)d44.85( 97.62%) 55. (0.00001) RY*( 8) C 5 s( 1.81%)p 1.05( 1.90%)d53.14( 96.29%) 56. (0.00001) RY*( 9) C 5 s( 0.02%)p99.99( 6.89%)d99.99( 93.08%) 57. (0.00000) RY*(10) C 5 s( 95.57%)p 0.03( 2.61%)d 0.02( 1.82%) 58. (0.00058) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0300 0.0142 -0.0317 59. (0.00005) RY*( 2) H 6 s( 0.05%)p99.99( 99.95%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00058) RY*( 1) H 7 s( 99.71%)p 0.00( 0.29%) 0.0001 0.9985 -0.0427 -0.0324 0.0081 63. (0.00005) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 64. (0.00005) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 65. (0.00000) RY*( 4) H 7 s( 0.22%)p99.99( 99.78%) 66. (0.00055) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 -0.0367 0.0221 0.0293 67. (0.00005) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 68. (0.00005) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 69. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 70. (0.00335) RY*( 1) C 9 s( 0.32%)p99.99( 92.26%)d23.50( 7.43%) 0.0000 -0.0023 0.0560 -0.0037 -0.0168 -0.8244 0.0123 0.4530 -0.0036 0.1933 0.0178 0.2301 -0.1179 -0.0720 -0.0436 71. (0.00310) RY*( 2) C 9 s( 0.02%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0125 0.0010 -0.0119 -0.4861 -0.0174 -0.7928 -0.0056 -0.2080 -0.0047 0.1540 0.2034 0.1217 0.1065 72. (0.00163) RY*( 3) C 9 s( 52.40%)p 0.87( 45.69%)d 0.04( 1.90%) 0.0000 -0.0073 0.7239 -0.0001 0.0051 0.0638 0.0106 -0.1982 -0.0450 0.6414 -0.0079 -0.0789 -0.0222 0.0289 0.1068 73. (0.00031) RY*( 4) C 9 s( 42.42%)p 1.17( 49.69%)d 0.19( 7.89%) 0.0000 0.0148 0.6267 0.1764 -0.0051 0.0176 -0.0074 0.1874 0.0318 -0.6785 0.0290 0.0823 -0.1103 -0.0592 0.2359 74. (0.00004) RY*( 5) C 9 s( 8.51%)p 0.38( 3.27%)d10.37( 88.23%) 75. (0.00002) RY*( 6) C 9 s( 0.74%)p 9.04( 6.66%)d99.99( 92.60%) 76. (0.00002) RY*( 7) C 9 s( 0.03%)p99.99( 7.04%)d99.99( 92.93%) 77. (0.00001) RY*( 8) C 9 s( 2.68%)p 0.75( 2.01%)d35.53( 95.31%) 78. (0.00001) RY*( 9) C 9 s( 0.40%)p 0.88( 0.35%)d99.99( 99.25%) 79. (0.00000) RY*(10) C 9 s( 92.47%)p 0.03( 2.52%)d 0.05( 5.02%) 80. (0.00051) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0011 -0.0330 0.0205 81. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00105) RY*( 1) H 11 s( 98.82%)p 0.01( 1.18%) -0.0019 0.9941 -0.0695 0.0065 0.0831 85. (0.00007) RY*( 2) H 11 s( 1.14%)p86.74( 98.86%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 88. (0.00050) RY*( 1) H 12 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0306 0.0079 0.0171 89. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.18%)p99.99( 99.82%) 92. (0.00541) RY*( 1) C 13 s( 2.24%)p33.31( 74.77%)d10.24( 22.98%) 0.0000 -0.0278 0.1317 0.0659 -0.0463 0.6743 0.0047 -0.2861 0.0171 0.4570 0.2090 0.0206 0.1599 -0.3369 0.2160 93. (0.00513) RY*( 2) C 13 s( 31.41%)p 1.61( 50.69%)d 0.57( 17.90%) 0.0000 0.0113 0.5601 -0.0152 0.0094 0.0969 0.0438 0.0071 0.0251 -0.7035 0.1212 0.1310 0.1371 -0.3481 0.0848 94. (0.00279) RY*( 3) C 13 s( 5.83%)p14.22( 82.84%)d 1.95( 11.34%) 0.0000 0.0171 0.2377 -0.0383 0.0149 -0.4119 -0.0179 -0.8077 0.0348 0.0674 0.0791 0.0846 -0.0247 0.2223 0.2235 95. (0.00163) RY*( 4) C 13 s( 12.72%)p 1.31( 16.65%)d 5.55( 70.63%) 0.0000 0.0062 0.3523 -0.0551 0.0130 -0.0505 -0.0029 0.3088 0.0175 0.2610 -0.5485 0.3968 0.0207 0.1197 0.4830 96. (0.00103) RY*( 5) C 13 s( 39.56%)p 0.12( 4.88%)d 1.40( 55.56%) 0.0000 0.0066 0.6240 0.0783 0.0397 0.0921 0.0125 0.0615 0.0140 0.1860 -0.1443 -0.5994 -0.1353 0.2518 -0.3062 97. (0.00064) RY*( 6) C 13 s( 0.89%)p47.63( 42.58%)d63.24( 56.53%) 0.0000 0.0228 0.0669 -0.0629 0.0296 -0.5442 0.0078 0.2182 0.0114 0.2845 0.2076 -0.3461 0.0683 -0.5777 0.2529 98. (0.00011) RY*( 7) C 13 s( 35.54%)p 0.37( 13.21%)d 1.44( 51.25%) 0.0000 0.0053 0.2253 0.5520 -0.0157 -0.2226 -0.0014 0.1290 -0.0101 0.2559 0.2800 0.4752 0.1681 -0.0003 -0.4243 99. (0.00002) RY*( 8) C 13 s( 1.36%)p 7.53( 10.26%)d64.85( 88.38%) 100. (0.00001) RY*( 9) C 13 s( 0.75%)p 0.65( 0.49%)d99.99( 98.76%) 101. (0.00000) RY*(10) C 13 s( 69.55%)p 0.06( 4.32%)d 0.38( 26.13%) 102. (0.00100) RY*( 1) H 14 s( 98.26%)p 0.02( 1.74%) -0.0011 0.9913 0.0887 0.0309 -0.0924 103. (0.00008) RY*( 2) H 14 s( 0.18%)p99.99( 99.82%) 104. (0.00004) RY*( 3) H 14 s( 1.13%)p87.82( 98.87%) 105. (0.00001) RY*( 4) H 14 s( 0.49%)p99.99( 99.51%) 106. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0418 -0.1139 0.0947 107. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 108. (0.00003) RY*( 3) H 15 s( 1.47%)p67.14( 98.53%) 109. (0.00001) RY*( 4) H 15 s( 0.73%)p99.99( 99.27%) 110. (0.00128) RY*( 1) N 16 s( 52.89%)p 0.85( 44.86%)d 0.04( 2.25%) 0.0000 0.0011 0.7253 -0.0537 -0.0052 0.1554 0.0036 0.4065 0.0026 0.5091 -0.0051 -0.0703 0.1046 0.0804 -0.0113 111. (0.00087) RY*( 2) N 16 s( 19.07%)p 3.21( 61.29%)d 1.03( 19.64%) 0.0000 0.0005 0.4313 0.0683 -0.0070 -0.5719 0.0011 -0.5315 -0.0013 -0.0580 0.0241 -0.4104 0.0758 -0.1320 0.0651 112. (0.00068) RY*( 3) N 16 s( 5.77%)p 0.82( 4.71%)d15.53( 89.52%) 0.0000 0.0004 0.2382 0.0302 -0.0027 -0.1713 0.0008 -0.0550 -0.0031 -0.1215 -0.7336 0.4896 -0.3068 0.0500 0.1441 113. (0.00065) RY*( 4) N 16 s( 0.80%)p 0.59( 0.47%)d99.99( 98.73%) 0.0000 0.0004 0.0857 0.0259 -0.0022 0.0375 -0.0060 0.0530 -0.0053 -0.0205 0.2088 -0.2214 -0.9155 0.0109 -0.2376 114. (0.00058) RY*( 5) N 16 s( 7.85%)p 0.76( 5.98%)d10.98( 86.17%) 0.0000 0.0014 0.2770 0.0421 0.0162 0.0770 0.0030 -0.1113 -0.0082 -0.2028 0.5784 0.4957 -0.0934 -0.1080 0.5109 115. (0.00055) RY*( 6) N 16 s( 1.24%)p 4.28( 5.32%)d75.17( 93.44%) 0.0000 0.0005 0.1115 0.0023 0.0064 0.0516 -0.0150 -0.2001 0.0100 0.1005 0.0817 0.3939 0.0850 -0.5809 -0.6541 116. (0.00042) RY*( 7) N 16 s( 3.03%)p 2.02( 6.13%)d29.96( 90.84%) 0.0000 0.0007 0.1437 0.0983 0.0043 -0.0751 0.0118 -0.1894 0.0137 -0.1394 0.1903 0.2492 0.1127 0.7747 -0.4441 117. (0.00029) RY*( 8) N 16 s( 8.97%)p 8.94( 80.24%)d 1.20( 10.79%) 0.0000 0.0019 0.2931 0.0614 -0.0039 0.1137 -0.0041 0.3914 0.0030 -0.7976 -0.0576 -0.1916 0.1484 -0.1385 -0.1634 118. (0.00020) RY*( 9) N 16 s( 2.61%)p34.22( 89.37%)d 3.07( 8.02%) 0.0000 0.0044 0.1613 0.0088 -0.0050 0.7675 0.0008 -0.5486 -0.0030 -0.0602 -0.1901 -0.1940 0.0033 0.0451 0.0663 119. (0.00001) RY*(10) N 16 s( 97.77%)p 0.02( 1.76%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.07%)p29.10( 89.21%)d 2.52( 7.72%) 0.0000 -0.0007 0.1723 -0.0314 -0.0034 -0.2200 0.0049 0.7444 -0.0022 -0.5381 -0.1657 0.0878 0.0089 0.1306 0.1578 121. (0.00125) RY*( 2) O 17 s( 8.20%)p10.65( 87.41%)d 0.53( 4.38%) 0.0000 -0.0045 0.2862 -0.0098 0.0043 0.6009 -0.0072 -0.3535 -0.0076 -0.6229 0.0298 0.1269 0.0680 -0.1023 0.1084 122. (0.00015) RY*( 3) O 17 s( 75.01%)p 0.25( 19.11%)d 0.08( 5.88%) 0.0000 0.0004 0.8620 0.0833 0.0026 0.1191 -0.0002 0.0900 -0.0133 0.4107 -0.0755 0.0245 -0.0364 0.2195 -0.0548 123. (0.00006) RY*( 4) O 17 s( 4.96%)p17.13( 85.01%)d 2.02( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.28%)p 2.12( 2.72%)d74.74( 95.99%) 126. (0.00000) RY*( 7) O 17 s( 2.12%)p 3.14( 6.65%)d43.06( 91.23%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.42%)d99.99( 95.56%) 128. (0.00001) RY*( 9) O 17 s( 5.68%)p 0.82( 4.65%)d15.78( 89.67%) 129. (0.00000) RY*(10) O 17 s( 0.03%)p27.44( 0.83%)d99.99( 99.14%) 130. (0.00123) RY*( 1) H 18 s( 54.96%)p 0.82( 45.04%) 0.0078 0.7413 -0.3947 0.5398 0.0564 131. (0.00081) RY*( 2) H 18 s( 21.76%)p 3.60( 78.24%) 0.0094 0.4664 0.1733 -0.4355 -0.7502 132. (0.00064) RY*( 3) H 18 s( 19.83%)p 4.04( 80.17%) 0.0037 0.4453 0.7088 -0.1482 0.5266 133. (0.00001) RY*( 4) H 18 s( 3.68%)p26.15( 96.32%) 134. (0.00505) BD*( 1) C 1 - H 2 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0035 -0.0005 0.0479 -0.0027 0.1815 0.0244 -0.8379 0.0114 0.0002 -0.0023 -0.0046 0.0003 0.0225 ( 63.13%) -0.7945* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0091 0.0211 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.39%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.7307 -0.0136 -0.2946 -0.0204 -0.3364 0.0089 0.0087 0.0139 -0.0042 -0.0140 0.0053 ( 63.61%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0116 0.0080 136. (0.00662) BD*( 1) C 1 - H 4 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6803 0.0126 -0.3060 -0.0199 -0.4202 0.0085 -0.0085 -0.0161 -0.0055 -0.0119 0.0021 ( 63.67%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0110 0.0109 137. (0.01906) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 0.0017 -0.0007 -0.8841 -0.0376 0.0850 0.0040 -0.0003 -0.0002 -0.0065 -0.0344 -0.0197 ( 34.06%) -0.5836* N 16 s( 25.46%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5046 -0.0036 0.0001 0.0007 -0.0004 0.8585 0.0020 -0.0897 -0.0002 -0.0008 0.0003 -0.0033 -0.0153 -0.0087 138. (0.00514) BD*( 1) C 5 - H 6 ( 36.65%) 0.6054* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0548 -0.0227 0.2359 -0.0141 -0.8230 0.0011 0.0014 -0.0056 -0.0120 -0.0017 0.0187 ( 63.35%) -0.7959* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0042 0.0225 139. (0.00521) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0456 -0.0224 -0.8529 0.0044 0.0784 -0.0136 -0.0053 0.0002 -0.0055 -0.0187 -0.0107 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0000 140. (0.00457) BD*( 1) C 5 - H 8 ( 36.31%) 0.6025* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.7154 0.0064 -0.3045 0.0160 -0.3602 0.0190 0.0124 0.0146 -0.0072 -0.0085 0.0035 ( 63.69%) -0.7981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0058 0.0070 141. (0.01702) BD*( 1) C 5 - N 16 ( 65.93%) 0.8120* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4575 0.0232 -0.0025 -0.6926 -0.0276 -0.3502 -0.0156 -0.4298 -0.0197 -0.0213 -0.0261 -0.0136 -0.0160 0.0061 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.6709 0.0027 0.3409 -0.0001 0.4206 -0.0002 -0.0094 -0.0121 -0.0061 -0.0075 0.0028 142. (0.00475) BD*( 1) C 9 - H 10 ( 36.70%) 0.6058* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5121 0.0033 -0.0004 -0.0476 -0.0006 -0.8551 0.0080 0.0550 0.0259 0.0022 0.0000 0.0017 -0.0196 -0.0118 ( 63.30%) -0.7956* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0221 -0.0061 143. (0.00646) BD*( 1) C 9 - H 11 ( 35.78%) 0.5982* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7103 0.0135 -0.2952 0.0122 -0.3716 -0.0173 -0.0124 -0.0113 -0.0053 -0.0113 0.0076 ( 64.22%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0060 0.0123 144. (0.00457) BD*( 1) C 9 - H 12 ( 36.68%) 0.6056* C 9 s( 26.46%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0026 0.0004 0.7007 -0.0109 -0.3685 0.0125 -0.3278 -0.0203 0.0152 0.0095 -0.0053 -0.0096 0.0089 ( 63.32%) -0.7957* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0080 0.0125 145. (0.01841) BD*( 1) C 9 - N 16 ( 66.41%) 0.8149* C 9 s( 20.44%)p 3.88( 79.40%)d 0.01( 0.16%) 0.0003 0.4515 -0.0237 0.0025 0.0364 -0.0001 0.2112 0.0098 -0.8641 -0.0365 0.0004 -0.0027 -0.0162 -0.0019 0.0370 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0384 -0.0007 -0.2087 0.0001 0.8370 0.0007 0.0006 -0.0020 -0.0069 -0.0007 0.0159 146. (0.01895) BD*( 1) C 13 - H 14 ( 37.67%) 0.6137* C 13 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.0073 0.0157 0.2009 -0.0247 -0.8219 0.0098 -0.0006 0.0025 -0.0118 -0.0030 0.0221 ( 62.33%) -0.7895* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0024 0.0234 147. (0.02205) BD*( 1) C 13 - H 15 ( 37.08%) 0.6089* C 13 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0358 0.0296 -0.8360 0.0143 0.1367 -0.0169 0.0051 -0.0014 -0.0084 -0.0213 -0.0089 ( 62.92%) -0.7932* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0232 -0.0021 148. (0.09008) BD*( 1) C 13 - N 16 ( 67.28%) 0.8203* C 13 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0003 0.4500 -0.0135 -0.0006 -0.7171 -0.0206 0.3748 0.0078 0.3746 0.0036 -0.0251 -0.0244 0.0101 0.0183 -0.0106 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.48%)d 0.00( 0.03%) 0.0000 0.4846 0.0026 0.0002 0.7402 -0.0032 -0.3206 0.0016 -0.3378 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 149. (0.00725) BD*( 1) C 13 - O 17 ( 66.10%) 0.8130* C 13 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.6916 0.0486 0.3424 0.0034 0.4025 0.0230 0.0288 0.0311 0.0157 0.0182 -0.0079 ( 33.90%) -0.5822* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6523 -0.0052 -0.2777 -0.0072 -0.4168 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 150. (0.00588) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.4290 -0.0283 -0.6257 -0.0166 0.4490 -0.0089 -0.0048 0.0036 0.0223 0.0095 -0.0107 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0270 0.0322 -0.0229 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 14 167.7 97.8 167.7 82.5 3.3 -- -- -- 14. BD ( 1) C 13 - H 15 81.7 265.9 81.7 269.6 3.6 -- -- -- 15. BD ( 1) C 13 - N 16 67.2 155.8 65.5 152.6 3.4 -- -- -- 16. BD ( 1) C 13 - O 17 61.3 24.1 62.5 25.0 1.5 120.2 203.4 1.6 17. BD ( 1) O 17 - H 18 122.6 56.5 119.2 54.6 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.0 320.7 -- -- -- -- 25. LP ( 2) O 17 -- -- 62.4 129.0 -- -- -- -- 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) C 1 - H 2 /145. BD*( 1) C 9 - N 16 2.65 0.78 0.041 2. BD ( 1) C 1 - H 3 /148. BD*( 1) C 13 - N 16 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 16 2.76 0.78 0.042 4. BD ( 1) C 1 - N 16 / 48. RY*( 1) C 5 1.07 1.61 0.037 4. BD ( 1) C 1 - N 16 / 71. RY*( 2) C 9 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 / 94. RY*( 3) C 13 1.13 1.69 0.039 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.65 0.98 0.023 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 9 - H 10 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - N 16 0.67 0.98 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 13 - H 15 0.64 1.19 0.025 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 16 2.69 0.78 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.73 0.78 0.041 7. BD ( 1) C 5 - H 8 /148. BD*( 1) C 13 - N 16 2.59 0.73 0.040 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 8. BD ( 1) C 5 - N 16 / 71. RY*( 2) C 9 1.01 1.59 0.036 8. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.10 1.19 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 9 - H 11 1.01 1.21 0.031 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 9 - N 16 0.68 0.98 0.023 8. BD ( 1) C 5 - N 16 /149. BD*( 1) C 13 - O 17 1.68 1.06 0.038 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 16 2.75 0.77 0.041 11. BD ( 1) C 9 - H 12 /148. BD*( 1) C 13 - N 16 2.63 0.72 0.040 12. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 12. BD ( 1) C 9 - N 16 / 48. RY*( 1) C 5 0.85 1.60 0.033 12. BD ( 1) C 9 - N 16 / 92. RY*( 1) C 13 0.77 1.78 0.033 12. BD ( 1) C 9 - N 16 /134. BD*( 1) C 1 - H 2 1.15 1.17 0.033 12. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 12. BD ( 1) C 9 - N 16 /138. BD*( 1) C 5 - H 6 1.14 1.18 0.033 12. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.66 0.97 0.023 12. BD ( 1) C 9 - N 16 /146. BD*( 1) C 13 - H 14 0.77 1.16 0.027 13. BD ( 1) C 13 - H 14 /120. RY*( 1) O 17 0.51 1.74 0.027 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 9 - N 16 2.32 0.80 0.039 14. BD ( 1) C 13 - H 15 /120. RY*( 1) O 17 1.02 1.73 0.038 14. BD ( 1) C 13 - H 15 /137. BD*( 1) C 1 - N 16 2.59 0.79 0.040 14. BD ( 1) C 13 - H 15 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 15. BD ( 1) C 13 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 15. BD ( 1) C 13 - N 16 / 49. RY*( 2) C 5 1.29 1.57 0.040 15. BD ( 1) C 13 - N 16 / 70. RY*( 1) C 9 1.22 1.54 0.039 15. BD ( 1) C 13 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 15. BD ( 1) C 13 - N 16 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 15. BD ( 1) C 13 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 15. BD ( 1) C 13 - N 16 /140. BD*( 1) C 5 - H 8 1.18 1.16 0.033 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 9 - H 12 1.19 1.16 0.033 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 9 - N 16 0.57 0.95 0.021 16. BD ( 1) C 13 - O 17 /141. BD*( 1) C 5 - N 16 0.97 1.14 0.030 17. BD ( 1) O 17 - H 18 / 92. RY*( 1) C 13 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 93. RY*( 2) C 13 0.87 1.92 0.036 17. BD ( 1) O 17 - H 18 /146. BD*( 1) C 13 - H 14 0.62 1.17 0.024 17. BD ( 1) O 17 - H 18 /147. BD*( 1) C 13 - H 15 1.87 1.18 0.042 17. BD ( 1) O 17 - H 18 /148. BD*( 1) C 13 - N 16 0.50 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.51 10.76 0.066 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.57 10.79 0.070 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.53 10.77 0.068 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.52 10.76 0.067 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.61 10.80 0.073 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.52 10.76 0.067 20. CR ( 1) C 9 /117. RY*( 8) N 16 0.78 11.24 0.084 21. CR ( 1) C 13 /118. RY*( 9) N 16 0.54 11.21 0.069 21. CR ( 1) C 13 /149. BD*( 1) C 13 - O 17 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.78 15.38 0.098 22. CR ( 1) N 16 / 72. RY*( 3) C 9 0.85 15.33 0.102 23. CR ( 1) O 17 / 92. RY*( 1) C 13 0.89 20.04 0.119 23. CR ( 1) O 17 / 93. RY*( 2) C 13 0.59 20.18 0.098 23. CR ( 1) O 17 / 94. RY*( 3) C 13 0.91 19.94 0.121 24. LP ( 1) O 17 / 92. RY*( 1) C 13 0.89 1.64 0.034 24. LP ( 1) O 17 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 17 / 94. RY*( 3) C 13 0.71 1.54 0.030 24. LP ( 1) O 17 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.61 0.036 24. LP ( 1) O 17 /146. BD*( 1) C 13 - H 14 3.97 1.03 0.057 24. LP ( 1) O 17 /147. BD*( 1) C 13 - H 15 1.21 1.04 0.032 25. LP ( 2) O 17 / 92. RY*( 1) C 13 0.70 1.37 0.028 25. LP ( 2) O 17 / 93. RY*( 2) C 13 0.69 1.50 0.030 25. LP ( 2) O 17 / 97. RY*( 6) C 13 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /141. BD*( 1) C 5 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /146. BD*( 1) C 13 - H 14 0.84 0.75 0.023 25. LP ( 2) O 17 /147. BD*( 1) C 13 - H 15 2.95 0.77 0.043 25. LP ( 2) O 17 /148. BD*( 1) C 13 - N 16 18.99 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99112 -0.71050 145(v) 2. BD ( 1) C 1 - H 3 1.99046 -0.70840 148(v) 3. BD ( 1) C 1 - H 4 1.99099 -0.70886 141(v) 4. BD ( 1) C 1 - N 16 1.98524 -0.90693 94(v),139(v),48(v),142(v) 71(v),145(g),141(g),147(v) 5. BD ( 1) C 5 - H 6 1.99084 -0.71069 145(v) 6. BD ( 1) C 5 - H 7 1.99061 -0.71003 137(v) 7. BD ( 1) C 5 - H 8 1.99029 -0.70908 148(v) 8. BD ( 1) C 5 - N 16 1.98454 -0.90893 149(v),136(v),71(v),143(v) 27(v),137(g),145(g) 9. BD ( 1) C 9 - H 10 1.99083 -0.70258 137(v) 10. BD ( 1) C 9 - H 11 1.99056 -0.69941 141(v) 11. BD ( 1) C 9 - H 12 1.99048 -0.70344 148(v) 12. BD ( 1) C 9 - N 16 1.98443 -0.89997 134(v),138(v),27(v),48(v) 92(v),146(v),137(g),141(g) 13. BD ( 1) C 13 - H 14 1.99024 -0.73186 145(v),120(v) 14. BD ( 1) C 13 - H 15 1.98438 -0.71938 137(v),150(v),120(v) 15. BD ( 1) C 13 - N 16 1.98196 -0.87680 49(v),135(v),70(v),144(v) 140(v),26(v),145(g),137(g) 121(v) 16. BD ( 1) C 13 - O 17 1.99697 -1.06960 141(v) 17. BD ( 1) O 17 - H 18 1.98890 -0.90663 147(v),92(v),93(v),146(v) 148(v) 18. CR ( 1) C 1 1.99946 -10.28739 44(v),40(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28939 66(v),62(v),58(v) 20. CR ( 1) C 9 1.99946 -10.28092 117(v),84(v),88(v),80(v) 21. CR ( 1) C 13 1.99939 -10.36050 118(v),150(v),149(g) 22. CR ( 1) N 16 1.99949 -14.46990 28(v),72(v),50(v) 23. CR ( 1) O 17 1.99981 -19.16074 94(v),92(v),93(v) 24. LP ( 1) O 17 1.97913 -0.76087 146(v),147(v),92(v),95(v) 94(v),93(v),132(v) 25. LP ( 2) O 17 1.90242 -0.48921 148(v),147(v),131(v),130(v) 97(v),146(v),92(v),93(v) 141(r) 26. RY*( 1) C 1 0.00364 0.63225 27. RY*( 2) C 1 0.00305 0.69586 28. RY*( 3) C 1 0.00152 0.84275 29. RY*( 4) C 1 0.00035 0.93729 30. RY*( 5) C 1 0.00005 2.03132 31. RY*( 6) C 1 0.00002 1.88124 32. RY*( 7) C 1 0.00001 2.11643 33. RY*( 8) C 1 0.00001 2.00997 34. RY*( 9) C 1 0.00002 2.43586 35. RY*( 10) C 1 0.00000 3.62376 36. RY*( 1) H 2 0.00053 0.47122 37. RY*( 2) H 2 0.00006 2.16596 38. RY*( 3) H 2 0.00005 2.15232 39. RY*( 4) H 2 0.00001 2.77984 40. RY*( 1) H 3 0.00050 0.47124 41. RY*( 2) H 3 0.00005 2.16765 42. RY*( 3) H 3 0.00006 2.17367 43. RY*( 4) H 3 0.00000 2.77502 44. RY*( 1) H 4 0.00140 0.50156 45. RY*( 2) H 4 0.00006 2.17584 46. RY*( 3) H 4 0.00005 2.16885 47. RY*( 4) H 4 0.00000 2.75937 48. RY*( 1) C 5 0.00303 0.69898 49. RY*( 2) C 5 0.00296 0.69428 50. RY*( 3) C 5 0.00116 0.91440 51. RY*( 4) C 5 0.00027 0.85728 52. RY*( 5) C 5 0.00003 1.92830 53. RY*( 6) C 5 0.00002 2.02622 54. RY*( 7) C 5 0.00001 2.11753 55. RY*( 8) C 5 0.00001 1.96172 56. RY*( 9) C 5 0.00001 2.14764 57. RY*( 10) C 5 0.00000 3.86134 58. RY*( 1) H 6 0.00058 0.47413 59. RY*( 2) H 6 0.00005 2.17191 60. RY*( 3) H 6 0.00005 2.16504 61. RY*( 4) H 6 0.00000 2.76852 62. RY*( 1) H 7 0.00058 0.47819 63. RY*( 2) H 7 0.00005 2.16887 64. RY*( 3) H 7 0.00005 2.16814 65. RY*( 4) H 7 0.00000 2.76830 66. RY*( 1) H 8 0.00055 0.46960 67. RY*( 2) H 8 0.00005 2.17336 68. RY*( 3) H 8 0.00005 2.17079 69. RY*( 4) H 8 0.00000 2.77368 70. RY*( 1) C 9 0.00335 0.66737 71. RY*( 2) C 9 0.00310 0.68288 72. RY*( 3) C 9 0.00163 0.86296 73. RY*( 4) C 9 0.00031 0.96066 74. RY*( 5) C 9 0.00004 2.12476 75. RY*( 6) C 9 0.00002 1.95475 76. RY*( 7) C 9 0.00002 1.84175 77. RY*( 8) C 9 0.00001 2.25404 78. RY*( 9) C 9 0.00001 2.13601 79. RY*( 10) C 9 0.00000 3.79797 80. RY*( 1) H 10 0.00051 0.48191 81. RY*( 2) H 10 0.00006 2.18100 82. RY*( 3) H 10 0.00005 2.16629 83. RY*( 4) H 10 0.00000 2.78154 84. RY*( 1) H 11 0.00105 0.52380 85. RY*( 2) H 11 0.00007 2.19387 86. RY*( 3) H 11 0.00005 2.18602 87. RY*( 4) H 11 0.00001 2.75628 88. RY*( 1) H 12 0.00050 0.47678 89. RY*( 2) H 12 0.00006 2.17397 90. RY*( 3) H 12 0.00005 2.16304 91. RY*( 4) H 12 0.00000 2.78931 92. RY*( 1) C 13 0.00541 0.87688 93. RY*( 2) C 13 0.00513 1.01575 94. RY*( 3) C 13 0.00279 0.78221 95. RY*( 4) C 13 0.00163 1.69136 96. RY*( 5) C 13 0.00103 1.61531 97. RY*( 6) C 13 0.00064 1.34994 98. RY*( 7) C 13 0.00011 2.45128 99. RY*( 8) C 13 0.00002 1.89853 100. RY*( 9) C 13 0.00001 1.97108 101. RY*( 10) C 13 0.00000 3.38767 102. RY*( 1) H 14 0.00100 0.47106 103. RY*( 2) H 14 0.00008 2.13077 104. RY*( 3) H 14 0.00004 2.26124 105. RY*( 4) H 14 0.00001 2.76384 106. RY*( 1) H 15 0.00124 0.49074 107. RY*( 2) H 15 0.00006 2.17388 108. RY*( 3) H 15 0.00003 2.26257 109. RY*( 4) H 15 0.00001 2.75023 110. RY*( 1) N 16 0.00128 1.23638 111. RY*( 2) N 16 0.00087 1.22353 112. RY*( 3) N 16 0.00068 1.71510 113. RY*( 4) N 16 0.00065 1.77763 114. RY*( 5) N 16 0.00058 2.04210 115. RY*( 6) N 16 0.00055 2.11143 116. RY*( 7) N 16 0.00042 1.95025 117. RY*( 8) N 16 0.00029 0.96017 118. RY*( 9) N 16 0.00020 0.84734 119. RY*( 10) N 16 0.00001 3.81415 120. RY*( 1) O 17 0.00185 1.01187 121. RY*( 2) O 17 0.00125 0.92460 122. RY*( 3) O 17 0.00015 1.39502 123. RY*( 4) O 17 0.00006 1.01336 124. RY*( 5) O 17 0.00000 3.53796 125. RY*( 6) O 17 0.00001 2.20226 126. RY*( 7) O 17 0.00000 2.08887 127. RY*( 8) O 17 0.00001 1.86749 128. RY*( 9) O 17 0.00001 1.89727 129. RY*( 10) O 17 0.00000 2.13908 130. RY*( 1) H 18 0.00123 1.27685 131. RY*( 2) H 18 0.00081 1.83368 132. RY*( 3) H 18 0.00064 1.84575 133. RY*( 4) H 18 0.00001 2.71628 134. BD*( 1) C 1 - H 2 0.00505 0.27339 135. BD*( 1) C 1 - H 3 0.00477 0.28042 136. BD*( 1) C 1 - H 4 0.00662 0.28322 137. BD*( 1) C 1 - N 16 0.01906 0.07136 138. BD*( 1) C 5 - H 6 0.00514 0.27584 139. BD*( 1) C 5 - H 7 0.00521 0.27739 140. BD*( 1) C 5 - H 8 0.00457 0.28020 141. BD*( 1) C 5 - N 16 0.01702 0.07157 142. BD*( 1) C 9 - H 10 0.00475 0.28341 143. BD*( 1) C 9 - H 11 0.00646 0.29784 144. BD*( 1) C 9 - H 12 0.00457 0.28443 145. BD*( 1) C 9 - N 16 0.01841 0.07069 146. BD*( 1) C 13 - H 14 0.01895 0.26426 147. BD*( 1) C 13 - H 15 0.02205 0.27807 148. BD*( 1) C 13 - N 16 0.09008 0.01917 149. BD*( 1) C 13 - O 17 0.00725 0.14638 150. BD*( 1) O 17 - H 18 0.00588 0.28895 ------------------------------- Total Lewis 49.69144 ( 99.3829%) Valence non-Lewis 0.24582 ( 0.4916%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP68|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DJ K111|15-Oct-2013|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||[N(CH3)3(CH2OH)]+ MOs||1,1|C,0,-2.49559141,0.79182708,-0.0092516|H ,0,-2.84654612,0.27269484,0.88414626|H,0,-2.87060613,1.81533175,-0.011 27735|H,0,-2.82720608,0.27430015,-0.90818519|C,0,-0.49821846,1.5307478 3,1.23367395|H,0,-0.88678392,1.02428301,2.11815782|H,0,0.59233978,1.51 568429,1.24212741|H,0,-0.85137214,2.56201497,1.21439882|C,0,-0.4927217 2,1.52990932,-1.2366604|H,0,0.59436897,1.60087279,-1.18676498|H,0,-0.7 8920572,0.94860649,-2.108183|H,0,-0.93078946,2.52746766,-1.27114311|C, 0,-0.43356204,-0.62428562,0.00890536|H,0,-0.76643436,-1.06948709,0.951 31409|H,0,0.65301195,-0.50790559,0.00638897|N,0,-0.99154251,0.82476549 ,0.00088776|O,0,-0.83325338,-1.30160886,-1.11733906|H,0,-1.5479071,-1. 92241425,-0.92108907||Version=EM64W-G09RevD.01|State=1-A|HF=-289.39471 36|RMSD=5.256e-009|Dipole=-0.3648026,0.2890706,0.7009388|Quadrupole=-0 .3622931,2.3526127,-1.9903196,2.0809722,0.8619747,-0.5873161|PG=C01 [X (C4H12N1O1)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 22:11:29 2013.