Entering Link 1 = C:\G09W\l1.exe PID= 2136. 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 22-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\Mini project\OH_MOs.chk ---------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; --------------------- [N(CH3)3(CH2OH)]+ MOs --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.40031 -0.00986 -0.00209 C 0.90494 0.57516 0.60265 H 0.82872 1.65438 0.44861 C -0.46454 0.35889 -1.4641 H 0.43923 -0.0036 -1.95104 H -1.35021 -0.10117 -1.90238 H -0.52619 1.44429 -1.54988 C -0.40137 -1.50739 0.14122 H -0.34566 -1.76448 1.2003 H -1.32387 -1.90219 -0.28468 H 0.45623 -1.90966 -0.39601 C -1.57104 0.58185 0.7332 H -1.52125 0.29068 1.78324 H -1.53723 1.66839 0.64363 H -2.49301 0.20544 0.28962 H 0.87333 0.34054 1.67084 H 2.4574 -0.59217 0.46002 O 2.00459 0.08594 -0.05943 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400306 -0.009860 -0.002095 2 6 0 0.904938 0.575156 0.602646 3 1 0 0.828719 1.654383 0.448605 4 6 0 -0.464536 0.358889 -1.464098 5 1 0 0.439232 -0.003596 -1.951039 6 1 0 -1.350215 -0.101174 -1.902379 7 1 0 -0.526187 1.444288 -1.549884 8 6 0 -0.401368 -1.507385 0.141220 9 1 0 -0.345664 -1.764477 1.200304 10 1 0 -1.323867 -1.902190 -0.284677 11 1 0 0.456231 -1.909661 -0.396011 12 6 0 -1.571040 0.581849 0.733204 13 1 0 -1.521246 0.290681 1.783238 14 1 0 -1.537229 1.668386 0.643629 15 1 0 -2.493007 0.205439 0.289622 16 1 0 0.873331 0.340537 1.670840 17 1 0 2.457395 -0.592168 0.460020 18 8 0 2.004585 0.085939 -0.059429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552938 0.000000 3 H 2.117389 1.092826 0.000000 4 C 1.509157 2.488707 2.647498 0.000000 5 H 2.122086 2.659538 2.942599 1.088716 0.000000 6 H 2.126440 3.437774 3.654704 1.090035 1.792765 7 H 2.127450 2.727067 2.423607 1.090527 1.785868 8 C 1.504368 2.501265 3.406520 2.462523 2.710265 9 H 2.127775 2.719390 3.692266 3.409084 3.694283 10 H 2.124555 3.448501 4.221438 2.691090 3.080575 11 H 2.120865 2.715321 3.681648 2.671131 2.459977 12 C 1.503796 2.479427 2.643893 2.470264 3.404277 13 H 2.129376 2.713134 3.027088 3.415623 4.227871 14 H 2.127454 2.676006 2.374013 2.703325 3.665272 15 H 2.123876 3.432303 3.627475 2.685848 3.696253 16 H 2.131581 1.094113 1.795004 3.408528 3.663997 17 H 2.952811 1.947591 2.774835 3.625524 3.198845 18 O 2.407482 1.373645 2.025038 2.853797 2.456936 6 7 8 9 10 6 H 0.000000 7 H 1.786541 0.000000 8 C 2.655943 3.404084 0.000000 9 H 3.660920 4.229928 1.091265 0.000000 10 H 2.421015 3.665509 1.090075 1.783540 0.000000 11 H 2.966987 3.680427 1.088999 1.792299 1.783592 12 C 2.731590 2.654809 2.466471 2.687931 2.695854 13 H 3.710333 3.664786 2.680185 2.438335 3.020581 14 H 3.106199 2.425680 3.410002 3.676175 3.695441 15 H 2.490955 2.964272 2.707535 3.053030 2.477662 16 H 4.231685 3.681030 2.716507 2.477586 3.698858 17 H 4.507760 4.133840 3.018573 3.127214 4.070464 18 O 3.832252 3.235951 2.892673 3.245711 3.883554 11 12 13 14 15 11 H 0.000000 12 C 3.404787 0.000000 13 H 3.674377 1.090792 0.000000 14 H 4.225772 1.090747 1.788025 0.000000 15 H 3.693473 1.090171 1.783948 1.782988 0.000000 16 H 3.083704 2.629133 2.397732 2.937540 3.641187 17 H 2.544255 4.204907 4.284847 4.593565 5.017140 18 O 2.548158 3.695848 3.983570 3.942445 4.512699 16 17 18 16 H 0.000000 17 H 2.201200 0.000000 18 O 2.082880 0.966796 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 7 0 -0.400306 0.009860 0.002095 2 6 0 0.904938 -0.575156 -0.602646 3 1 0 0.828719 -1.654383 -0.448605 4 6 0 -0.464536 -0.358889 1.464098 5 1 0 0.439232 0.003596 1.951039 6 1 0 -1.350215 0.101174 1.902379 7 1 0 -0.526187 -1.444288 1.549884 8 6 0 -0.401368 1.507385 -0.141220 9 1 0 -0.345664 1.764477 -1.200304 10 1 0 -1.323867 1.902190 0.284677 11 1 0 0.456231 1.909661 0.396011 12 6 0 -1.571040 -0.581849 -0.733204 13 1 0 -1.521246 -0.290681 -1.783238 14 1 0 -1.537229 -1.668386 -0.643629 15 1 0 -2.493007 -0.205439 -0.289622 16 1 0 0.873331 -0.340537 -1.670840 17 1 0 2.457395 0.592168 -0.460020 18 8 0 2.004585 -0.085939 0.059429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525823 2.6804317 2.6735464 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9018887320 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714407 A.U. after 12 cycles Convg = 0.6050D-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 -- -19.35131 -14.63752 -10.47074 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92491 -0.91949 Alpha occ. eigenvalues -- -0.90385 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63565 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57758 -0.57475 -0.57240 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02874 -0.02501 -0.01878 -0.01201 Alpha virt. eigenvalues -- 0.00027 0.00600 0.01062 0.02302 0.03739 Alpha virt. eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54798 0.56261 0.58431 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64453 0.66461 0.66785 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72209 0.73163 Alpha virt. eigenvalues -- 0.74013 0.74219 0.75658 0.77511 0.78096 Alpha virt. eigenvalues -- 0.83385 0.89921 0.99103 1.03814 1.06066 Alpha virt. eigenvalues -- 1.19270 1.26013 1.26808 1.27809 1.30650 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43195 1.55168 1.60227 Alpha virt. eigenvalues -- 1.60800 1.62957 1.63723 1.64984 1.65630 Alpha virt. eigenvalues -- 1.68970 1.69918 1.72333 1.82405 1.82531 Alpha virt. eigenvalues -- 1.83680 1.85788 1.86327 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90829 1.91282 1.91710 1.93142 1.93507 Alpha virt. eigenvalues -- 2.05322 2.11106 2.11940 2.14358 2.20437 Alpha virt. eigenvalues -- 2.22426 2.23110 2.27110 2.39901 2.40663 Alpha virt. eigenvalues -- 2.41754 2.44846 2.45107 2.46134 2.47683 Alpha virt. eigenvalues -- 2.48936 2.50535 2.52998 2.63701 2.66911 Alpha virt. eigenvalues -- 2.68461 2.70208 2.73449 2.74433 2.74800 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06836 3.21017 3.22190 3.22352 3.23885 Alpha virt. eigenvalues -- 3.25581 3.28285 3.31120 3.33355 3.79778 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33468 4.34010 4.34743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35131 -14.63752 -10.47074 -10.41272 -10.41093 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX 0.00005 -0.00011 0.00004 -0.00001 0.00000 4 2PY 0.00005 0.00003 -0.00001 -0.00001 0.00001 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX -0.00021 0.00009 0.00099 -0.00039 -0.00012 8 3PY -0.00044 0.00002 -0.00057 -0.00026 0.00061 9 3PZ 0.00002 0.00005 -0.00051 -0.00029 0.00004 10 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 11 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00041 12 4ZZ 0.00002 -0.00836 -0.00011 -0.00009 0.00004 13 4XY -0.00001 0.00000 0.00010 -0.00016 0.00000 14 4XZ 0.00001 0.00000 0.00011 -0.00020 0.00000 15 4YZ -0.00001 0.00000 -0.00003 -0.00010 0.00005 16 2 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 17 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 18 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 19 2PY 0.00006 0.00009 0.00066 0.00002 -0.00014 20 2PZ 0.00021 0.00010 0.00068 0.00003 0.00004 21 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 22 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 23 3PY -0.00003 0.00006 -0.00068 -0.00058 0.00165 24 3PZ -0.00092 0.00011 -0.00113 -0.00080 -0.00001 25 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 26 4YY 0.00002 0.00004 -0.00864 -0.00014 -0.00007 27 4ZZ 0.00008 0.00005 -0.00859 -0.00015 -0.00015 28 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 29 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 30 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 31 3 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 32 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 33 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 34 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00003 35 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 36 4 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 37 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 38 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 39 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 40 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 41 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 42 3PX 0.00016 -0.00006 0.00121 -0.00104 0.00005 43 3PY 0.00019 0.00000 -0.00061 -0.00048 0.00141 44 3PZ 0.00028 0.00009 -0.00085 -0.00087 -0.00023 45 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 46 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 47 4ZZ -0.00004 0.00026 -0.00007 -0.00002 -0.00009 48 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 49 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 50 4YZ 0.00000 -0.00007 0.00001 0.00003 -0.00010 51 5 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 52 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 53 3PX 0.00002 0.00001 -0.00005 -0.00003 0.00002 54 3PY 0.00002 -0.00001 0.00005 -0.00001 -0.00009 55 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 56 6 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 57 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 58 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 59 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 60 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 61 7 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 62 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 63 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 64 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 65 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 66 8 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 67 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 68 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 69 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 70 2PZ 0.00001 0.00002 0.00007 0.00007 0.00004 71 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 72 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 73 3PY -0.00003 0.00009 -0.00083 -0.00076 0.00126 74 3PZ 0.00004 0.00000 -0.00055 -0.00070 -0.00014 75 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 76 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 77 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 78 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 79 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 80 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00001 81 9 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 82 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 83 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 84 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 85 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 86 10 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 87 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 88 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 89 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 90 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 91 11 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 92 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 93 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 94 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 95 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 96 12 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 97 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 98 2PX 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0.00000 135 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 137 2S -0.00001 0.00099 0.00000 0.00000 0.00000 138 2PX -0.00004 -0.00112 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 140 2PZ -0.00025 -0.00574 0.00001 0.00000 0.00000 141 3S 0.00072 0.01224 -0.00003 0.00000 0.00000 142 3PX -0.00079 -0.00344 0.00004 0.00000 0.00003 143 3PY 0.00014 0.00075 0.00000 -0.00002 0.00001 144 3PZ -0.00600 -0.02199 0.00015 0.00001 0.00001 145 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 146 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00046 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00005 -0.00001 0.00000 0.00000 0.00001 150 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.20484 132 2S 0.05971 0.04941 133 3PX 0.00000 0.00000 0.00096 134 3PY 0.00000 0.00000 0.00000 0.00135 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 136 18 O 1S -0.00140 0.00037 -0.00010 -0.00027 -0.00019 137 2S 0.02282 -0.00623 0.00122 0.00360 0.00242 138 2PX 0.01823 0.00452 0.00027 0.00284 0.00092 139 2PY 0.04462 0.01234 0.00313 -0.00039 0.00307 140 2PZ 0.02798 0.00761 0.00119 0.00328 -0.00011 141 3S 0.01752 -0.03456 0.00049 0.00232 0.00247 142 3PX 0.01400 0.00551 0.00158 0.00128 0.00015 143 3PY 0.04645 0.02184 0.00150 0.00039 0.00129 144 3PZ 0.03554 0.01611 0.00049 0.00156 0.00110 145 4XX -0.00158 -0.00121 -0.00001 -0.00013 -0.00004 146 4YY 0.00131 0.00140 0.00001 -0.00001 0.00005 147 4ZZ 0.00233 0.00214 0.00003 0.00024 0.00004 148 4XY 0.00012 -0.00001 0.00003 0.00005 0.00000 149 4XZ 0.00039 0.00005 0.00004 0.00006 -0.00001 150 4YZ 0.00302 0.00030 0.00018 0.00001 -0.00002 136 137 138 139 140 136 18 O 1S 2.07482 137 2S -0.04100 0.49913 138 2PX 0.00000 0.00000 0.62596 139 2PY 0.00000 0.00000 0.00000 0.69625 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.70608 141 3S -0.03921 0.42870 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.18631 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.21861 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.22695 145 4XX -0.00053 -0.00037 0.00000 0.00000 0.00000 146 4YY -0.00044 -0.00376 0.00000 0.00000 0.00000 147 4ZZ -0.00035 -0.00633 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.71551 142 3PX 0.00000 0.23303 143 3PY 0.00000 0.00000 0.28208 144 3PZ 0.00000 0.00000 0.00000 0.29253 145 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 146 4YY -0.00527 0.00000 0.00000 0.00000 0.00000 147 4ZZ -0.01763 0.00000 0.00000 0.00000 -0.00011 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00062 147 4ZZ 0.00000 0.00309 148 4XY 0.00000 0.00000 0.00066 149 4XZ 0.00000 0.00000 0.00000 0.00135 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78156 3 2PX 0.82649 4 2PY 0.81902 5 2PZ 0.82323 6 3S 0.89039 7 3PX 0.41251 8 3PY 0.41517 9 3PZ 0.42259 10 4XX -0.00364 11 4YY -0.00228 12 4ZZ -0.00282 13 4XY 0.00961 14 4XZ 0.01022 15 4YZ 0.00911 16 2 C 1S 1.99218 17 2S 0.70328 18 2PX 0.56213 19 2PY 0.73297 20 2PZ 0.71246 21 3S 0.48663 22 3PX 0.09301 23 3PY 0.27879 24 3PZ 0.22091 25 4XX 0.00598 26 4YY -0.00308 27 4ZZ -0.00246 28 4XY 0.01460 29 4XZ 0.01627 30 4YZ 0.00619 31 3 H 1S 0.53484 32 2S 0.27940 33 3PX 0.00105 34 3PY 0.00817 35 3PZ 0.00185 36 4 C 1S 1.99208 37 2S 0.69438 38 2PX 0.77111 39 2PY 0.75122 40 2PZ 0.57064 41 3S 0.60791 42 3PX 0.35299 43 3PY 0.33372 44 3PZ 0.12942 45 4XX -0.00828 46 4YY -0.00692 47 4ZZ -0.00249 48 4XY 0.00437 49 4XZ 0.00733 50 4YZ 0.00532 51 5 H 1S 0.52185 52 2S 0.26502 53 3PX 0.00660 54 3PY 0.00269 55 3PZ 0.00292 56 6 H 1S 0.52615 57 2S 0.28512 58 3PX 0.00595 59 3PY 0.00310 60 3PZ 0.00282 61 7 H 1S 0.52653 62 2S 0.28609 63 3PX 0.00235 64 3PY 0.00796 65 3PZ 0.00156 66 8 C 1S 1.99207 67 2S 0.69351 68 2PX 0.76698 69 2PY 0.56744 70 2PZ 0.76022 71 3S 0.60597 72 3PX 0.36039 73 3PY 0.12005 74 3PZ 0.34234 75 4XX -0.00845 76 4YY -0.00110 77 4ZZ -0.00770 78 4XY 0.00632 79 4XZ 0.00549 80 4YZ 0.00512 81 9 H 1S 0.52683 82 2S 0.29059 83 3PX 0.00232 84 3PY 0.00199 85 3PZ 0.00751 86 10 H 1S 0.52474 87 2S 0.27899 88 3PX 0.00624 89 3PY 0.00253 90 3PZ 0.00309 91 11 H 1S 0.52466 92 2S 0.28120 93 3PX 0.00589 94 3PY 0.00252 95 3PZ 0.00364 96 12 C 1S 1.99207 97 2S 0.69367 98 2PX 0.64393 99 2PY 0.73436 100 2PZ 0.71679 101 3S 0.60571 102 3PX 0.20791 103 3PY 0.31382 104 3PZ 0.29169 105 4XX -0.00576 106 4YY -0.00676 107 4ZZ -0.00733 108 4XY 0.00652 109 4XZ 0.00881 110 4YZ 0.00417 111 13 H 1S 0.52618 112 2S 0.28458 113 3PX 0.00175 114 3PY 0.00242 115 3PZ 0.00772 116 14 H 1S 0.52560 117 2S 0.28176 118 3PX 0.00177 119 3PY 0.00809 120 3PZ 0.00206 121 15 H 1S 0.52452 122 2S 0.27955 123 3PX 0.00647 124 3PY 0.00266 125 3PZ 0.00278 126 16 H 1S 0.53553 127 2S 0.29269 128 3PX 0.00128 129 3PY 0.00206 130 3PZ 0.00810 131 17 H 1S 0.48410 132 2S 0.12165 133 3PX 0.01145 134 3PY 0.01619 135 3PZ 0.01216 136 18 O 1S 1.99240 137 2S 0.89613 138 2PX 0.92151 139 2PY 0.99939 140 2PZ 1.01277 141 3S 0.97696 142 3PX 0.50582 143 3PY 0.57610 144 3PZ 0.60466 145 4XX 0.00322 146 4YY -0.00689 147 4ZZ -0.00993 148 4XY 0.00272 149 4XZ 0.00747 150 4YZ 0.00598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962690 0.165938 -0.048983 0.234239 -0.028647 -0.029299 2 C 0.165938 4.733983 0.402653 -0.039818 -0.005827 0.003544 3 H -0.048983 0.402653 0.530588 -0.004792 -0.000244 -0.000042 4 C 0.234239 -0.039818 -0.004792 4.938371 0.389113 0.391129 5 H -0.028647 -0.005827 -0.000244 0.389113 0.473927 -0.022297 6 H -0.029299 0.003544 -0.000042 0.391129 -0.022297 0.505056 7 H -0.030300 -0.002216 0.003710 0.389073 -0.021538 -0.024012 8 C 0.225085 -0.033149 0.004592 -0.046617 -0.002999 -0.003238 9 H -0.030455 -0.002094 -0.000034 0.003935 0.000013 0.000050 10 H -0.028501 0.003677 -0.000144 -0.003375 -0.000305 0.003401 11 H -0.032507 -0.003735 0.000225 -0.002796 0.003207 -0.000542 12 C 0.232403 -0.035606 -0.000485 -0.043567 0.003707 -0.003268 13 H -0.029728 -0.003345 -0.000400 0.003940 -0.000182 -0.000010 14 H -0.029906 -0.002566 0.004619 -0.003443 0.000018 -0.000320 15 H -0.027534 0.002800 -0.000247 -0.002418 0.000006 0.003079 16 H -0.039464 0.386321 -0.033461 0.004336 0.000340 -0.000158 17 H 0.000488 -0.025473 0.005452 0.000029 -0.000291 -0.000005 18 O -0.062545 0.274752 -0.037709 -0.004547 0.011077 0.000072 7 8 9 10 11 12 1 N -0.030300 0.225085 -0.030455 -0.028501 -0.032507 0.232403 2 C -0.002216 -0.033149 -0.002094 0.003677 -0.003735 -0.035606 3 H 0.003710 0.004592 -0.000034 -0.000144 0.000225 -0.000485 4 C 0.389073 -0.046617 0.003935 -0.003375 -0.002796 -0.043567 5 H -0.021538 -0.002999 0.000013 -0.000305 0.003207 0.003707 6 H -0.024012 -0.003238 0.000050 0.003401 -0.000542 -0.003268 7 H 0.506233 0.003876 -0.000202 0.000018 0.000042 -0.002730 8 C 0.003876 4.942807 0.387532 0.392147 0.386636 -0.042081 9 H -0.000202 0.387532 0.514726 -0.023193 -0.023885 -0.003148 10 H 0.000018 0.392147 -0.023193 0.493679 -0.021883 -0.002647 11 H 0.000042 0.386636 -0.023885 -0.021883 0.498281 0.004098 12 C -0.002730 -0.042081 -0.003148 -0.002647 0.004098 4.920441 13 H 0.000044 -0.003078 0.003256 -0.000386 0.000035 0.389127 14 H 0.003274 0.004069 0.000003 0.000010 -0.000187 0.389733 15 H -0.000520 -0.003454 -0.000343 0.002953 -0.000053 0.391291 16 H -0.000023 -0.005384 0.003608 -0.000040 0.000185 0.000307 17 H 0.000003 0.001963 -0.000044 -0.000018 0.000198 -0.000082 18 O -0.000236 -0.000081 -0.000481 0.000203 0.010585 0.002111 13 14 15 16 17 18 1 N -0.029728 -0.029906 -0.027534 -0.039464 0.000488 -0.062545 2 C -0.003345 -0.002566 0.002800 0.386321 -0.025473 0.274752 3 H -0.000400 0.004619 -0.000247 -0.033461 0.005452 -0.037709 4 C 0.003940 -0.003443 -0.002418 0.004336 0.000029 -0.004547 5 H -0.000182 0.000018 0.000006 0.000340 -0.000291 0.011077 6 H -0.000010 -0.000320 0.003079 -0.000158 -0.000005 0.000072 7 H 0.000044 0.003274 -0.000520 -0.000023 0.000003 -0.000236 8 C -0.003078 0.004069 -0.003454 -0.005384 0.001963 -0.000081 9 H 0.003256 0.000003 -0.000343 0.003608 -0.000044 -0.000481 10 H -0.000386 0.000010 0.002953 -0.000040 -0.000018 0.000203 11 H 0.000035 -0.000187 -0.000053 0.000185 0.000198 0.010585 12 C 0.389127 0.389733 0.391291 0.000307 -0.000082 0.002111 13 H 0.506254 -0.023635 -0.023208 0.003952 -0.000013 0.000026 14 H -0.023635 0.501427 -0.023151 -0.000729 0.000004 0.000045 15 H -0.023208 -0.023151 0.496922 -0.000068 0.000003 -0.000081 16 H 0.003952 -0.000729 -0.000068 0.556252 -0.011222 -0.025098 17 H -0.000013 0.000004 0.000003 -0.011222 0.376977 0.297581 18 O 0.000026 0.000045 -0.000081 -0.025098 0.297581 8.022632 Mulliken atomic charges: 1 1 N -0.402974 2 C 0.180159 3 H 0.174701 4 C -0.202792 5 H 0.200922 6 H 0.176860 7 H 0.175505 8 C -0.208627 9 H 0.170756 10 H 0.184403 11 H 0.182097 12 C -0.199603 13 H 0.177349 14 H 0.180734 15 H 0.184023 16 H 0.160346 17 H 0.354450 18 O -0.488308 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402974 2 C 0.515205 4 C 0.350494 8 C 0.328629 12 C 0.342503 18 O -0.133858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4953 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4700 Y= 0.7680 Z= -1.3442 Tot= 2.1348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4098 YY= -30.0572 ZZ= -30.4705 XY= 2.7839 XZ= -3.0847 YZ= -0.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2361 YY= -0.4114 ZZ= -0.8247 XY= 2.7839 XZ= -3.0847 YZ= -0.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8546 YYY= 1.1999 ZZZ= 0.5365 XYY= 1.6289 XXY= 7.6354 XXZ= -7.9593 XZZ= 0.8316 YZZ= -0.3253 YYZ= -0.6443 XYZ= -1.4918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1937 YYYY= -175.2723 ZZZZ= -175.8058 XXXY= 22.6724 XXXZ= -16.5508 YYYX= 1.2872 YYYZ= -1.1496 ZZZX= -2.0147 ZZZY= -3.1564 XXYY= -82.0491 XXZZ= -82.7142 YYZZ= -62.6757 XXYZ= 1.0079 YYXZ= -1.2581 ZZXY= 1.6017 N-N= 2.849018887320D+02 E-N=-1.231890194774D+03 KE= 2.866398816807D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351306 29.027820 2 O -14.637515 21.960085 3 O -10.470738 15.888913 4 O -10.412717 15.883937 5 O -10.410932 15.883881 6 O -10.404167 15.883931 7 O -1.244034 2.354244 8 O -1.175387 1.984277 9 O -0.924912 1.422227 10 O -0.919486 1.421188 11 O -0.903854 1.626868 12 O -0.803277 1.580059 13 O -0.734578 1.536271 14 O -0.708011 1.244415 15 O -0.697221 1.266279 16 O -0.669441 1.337407 17 O -0.635651 1.333505 18 O -0.603425 1.141732 19 O -0.594815 1.252940 20 O -0.583632 1.358531 21 O -0.577584 1.185271 22 O -0.574750 1.226547 23 O -0.572404 1.231415 24 O -0.529310 2.014241 25 O -0.487617 2.273957 26 V -0.124580 1.110425 27 V -0.097224 1.335514 28 V -0.068009 1.408288 29 V -0.064440 1.357881 30 V -0.061546 1.743867 31 V -0.050433 1.450415 32 V -0.028744 1.349656 33 V -0.025012 1.390152 34 V -0.018780 1.511230 35 V -0.012009 1.088589 36 V 0.000274 1.313124 37 V 0.006000 1.107768 38 V 0.010624 1.311759 39 V 0.023021 1.304653 40 V 0.037392 1.155727 41 V 0.046746 1.134671 42 V 0.074853 1.979282 43 V 0.290501 1.712305 44 V 0.296801 1.832852 45 V 0.300696 1.836825 46 V 0.313362 1.716189 47 V 0.332299 2.454117 48 V 0.372714 2.480293 49 V 0.422038 1.879941 50 V 0.430484 1.803914 51 V 0.464860 1.872859 52 V 0.538018 2.608831 53 V 0.547983 2.598078 54 V 0.562608 2.770256 55 V 0.584308 2.219522 56 V 0.596221 2.352995 57 V 0.623933 2.255943 58 V 0.644528 2.400155 59 V 0.664608 2.330688 60 V 0.667848 2.388971 61 V 0.683947 2.185454 62 V 0.694509 2.308531 63 V 0.708256 2.312379 64 V 0.722088 2.207930 65 V 0.731626 2.518508 66 V 0.740127 2.493273 67 V 0.742194 2.439144 68 V 0.756578 2.544526 69 V 0.775111 2.530800 70 V 0.780963 2.531484 71 V 0.833851 2.829676 72 V 0.899212 3.144019 73 V 0.991030 2.654051 74 V 1.038138 2.401729 75 V 1.060659 2.419580 76 V 1.192702 2.555354 77 V 1.260127 2.474061 78 V 1.268078 2.489013 79 V 1.278085 2.570229 80 V 1.306501 2.570120 81 V 1.314720 2.585937 82 V 1.429406 2.723786 83 V 1.431948 2.727199 84 V 1.551678 3.181719 85 V 1.602269 3.019990 86 V 1.607996 3.091606 87 V 1.629567 3.177216 88 V 1.637231 3.129752 89 V 1.649840 3.208970 90 V 1.656297 2.979541 91 V 1.689697 3.234961 92 V 1.699184 3.460635 93 V 1.723330 3.260316 94 V 1.824052 2.909140 95 V 1.825308 3.008639 96 V 1.836798 2.912819 97 V 1.857878 3.310225 98 V 1.863274 3.238653 99 V 1.878755 3.248956 100 V 1.892896 3.426249 101 V 1.908288 3.285033 102 V 1.912818 3.223529 103 V 1.917105 3.302834 104 V 1.931424 3.176591 105 V 1.935066 3.317248 106 V 2.053224 3.506926 107 V 2.111065 3.441872 108 V 2.119400 3.458800 109 V 2.143576 3.477143 110 V 2.204369 3.392844 111 V 2.224261 3.406956 112 V 2.231103 3.434770 113 V 2.271098 3.528722 114 V 2.399006 3.662758 115 V 2.406632 3.749585 116 V 2.417536 3.647271 117 V 2.448457 3.594328 118 V 2.451072 3.622996 119 V 2.461342 3.714824 120 V 2.476829 3.640922 121 V 2.489363 3.755102 122 V 2.505352 3.878181 123 V 2.529981 3.877272 124 V 2.637007 4.285869 125 V 2.669113 3.798117 126 V 2.684612 3.958652 127 V 2.702077 3.960119 128 V 2.734493 4.104962 129 V 2.744332 4.158786 130 V 2.748003 4.175803 131 V 2.768371 4.277818 132 V 2.818485 4.288515 133 V 2.976211 4.922295 134 V 3.039606 4.970304 135 V 3.049580 4.958520 136 V 3.068362 5.016308 137 V 3.210172 5.058700 138 V 3.221899 5.099937 139 V 3.223525 5.206643 140 V 3.238850 5.190073 141 V 3.255807 5.142229 142 V 3.282854 5.636316 143 V 3.311198 5.196088 144 V 3.333548 5.348262 145 V 3.797783 9.892715 146 V 3.987821 10.414158 147 V 4.311968 10.166160 148 V 4.334682 10.115912 149 V 4.340103 10.137217 150 V 4.347429 10.183677 Total kinetic energy from orbitals= 2.866398816807D+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 ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 -14.46977 2 N 1 S Val( 2S) 1.27221 -0.81620 3 N 1 S Ryd( 3S) 0.00100 1.51663 4 N 1 S Ryd( 4S) 0.00003 3.90272 5 N 1 px Val( 2p) 1.35127 -0.49129 6 N 1 px Ryd( 3p) 0.00048 0.78596 7 N 1 py Val( 2p) 1.34186 -0.48966 8 N 1 py Ryd( 3p) 0.00062 0.80148 9 N 1 pz Val( 2p) 1.34963 -0.48991 10 N 1 pz Ryd( 3p) 0.00059 0.80490 11 N 1 dxy Ryd( 3d) 0.00083 1.90240 12 N 1 dxz Ryd( 3d) 0.00094 1.95336 13 N 1 dyz Ryd( 3d) 0.00078 1.83758 14 N 1 dx2y2 Ryd( 3d) 0.00091 2.08768 15 N 1 dz2 Ryd( 3d) 0.00096 2.09265 16 C 2 S Cor( 1S) 1.99939 -10.36053 17 C 2 S Val( 2S) 1.01819 -0.45916 18 C 2 S Ryd( 3S) 0.00457 1.04923 19 C 2 S Ryd( 4S) 0.00008 4.14404 20 C 2 px Val( 2p) 0.67556 -0.26023 21 C 2 px Ryd( 3p) 0.00604 0.44335 22 C 2 py Val( 2p) 1.12177 -0.30049 23 C 2 py Ryd( 3p) 0.00341 0.54027 24 C 2 pz Val( 2p) 1.06967 -0.28932 25 C 2 pz Ryd( 3p) 0.00474 0.56532 26 C 2 dxy Ryd( 3d) 0.00163 1.95680 27 C 2 dxz Ryd( 3d) 0.00174 2.00415 28 C 2 dyz Ryd( 3d) 0.00087 1.93836 29 C 2 dx2y2 Ryd( 3d) 0.00228 2.16922 30 C 2 dz2 Ryd( 3d) 0.00159 2.27161 31 H 3 S Val( 1S) 0.74923 -0.09724 32 H 3 S Ryd( 2S) 0.00120 0.46586 33 H 3 px Ryd( 2p) 0.00004 2.15520 34 H 3 py Ryd( 2p) 0.00047 2.81488 35 H 3 pz Ryd( 2p) 0.00007 2.24895 36 C 4 S Cor( 1S) 1.99946 -10.28100 37 C 4 S Val( 2S) 1.11562 -0.46692 38 C 4 S Ryd( 3S) 0.00133 1.11960 39 C 4 S Ryd( 4S) 0.00002 4.14324 40 C 4 px Val( 2p) 1.29242 -0.29194 41 C 4 px Ryd( 3p) 0.00333 0.53688 42 C 4 py Val( 2p) 1.25501 -0.28999 43 C 4 py Ryd( 3p) 0.00318 0.52576 44 C 4 pz Val( 2p) 0.81386 -0.25611 45 C 4 pz Ryd( 3p) 0.00343 0.41583 46 C 4 dxy Ryd( 3d) 0.00051 2.08873 47 C 4 dxz Ryd( 3d) 0.00056 2.13233 48 C 4 dyz Ryd( 3d) 0.00045 1.94846 49 C 4 dx2y2 Ryd( 3d) 0.00085 2.29001 50 C 4 dz2 Ryd( 3d) 0.00135 2.11472 51 H 5 S Val( 1S) 0.71596 -0.06906 52 H 5 S Ryd( 2S) 0.00104 0.50195 53 H 5 px Ryd( 2p) 0.00030 2.63960 54 H 5 py Ryd( 2p) 0.00007 2.25583 55 H 5 pz Ryd( 2p) 0.00015 2.26866 56 H 6 S Val( 1S) 0.73253 -0.08626 57 H 6 S Ryd( 2S) 0.00050 0.48126 58 H 6 px Ryd( 2p) 0.00026 2.61352 59 H 6 py Ryd( 2p) 0.00010 2.28339 60 H 6 pz Ryd( 2p) 0.00014 2.23002 61 H 7 S Val( 1S) 0.73339 -0.08690 62 H 7 S Ryd( 2S) 0.00051 0.48630 63 H 7 px Ryd( 2p) 0.00006 2.18274 64 H 7 py Ryd( 2p) 0.00038 2.83431 65 H 7 pz Ryd( 2p) 0.00007 2.11266 66 C 8 S Cor( 1S) 1.99946 -10.28745 67 C 8 S Val( 2S) 1.11197 -0.47223 68 C 8 S Ryd( 3S) 0.00128 1.10845 69 C 8 S Ryd( 4S) 0.00002 4.13898 70 C 8 px Val( 2p) 1.29134 -0.30017 71 C 8 px Ryd( 3p) 0.00357 0.52138 72 C 8 py Val( 2p) 0.79696 -0.26076 73 C 8 py Ryd( 3p) 0.00344 0.39902 74 C 8 pz Val( 2p) 1.27897 -0.29819 75 C 8 pz Ryd( 3p) 0.00314 0.52773 76 C 8 dxy Ryd( 3d) 0.00047 2.05288 77 C 8 dxz Ryd( 3d) 0.00061 2.15177 78 C 8 dyz Ryd( 3d) 0.00038 1.97602 79 C 8 dx2y2 Ryd( 3d) 0.00128 2.12957 80 C 8 dz2 Ryd( 3d) 0.00101 2.23292 81 H 9 S Val( 1S) 0.73688 -0.09743 82 H 9 S Ryd( 2S) 0.00053 0.47589 83 H 9 px Ryd( 2p) 0.00006 2.16944 84 H 9 py Ryd( 2p) 0.00010 2.14013 85 H 9 pz Ryd( 2p) 0.00035 2.78904 86 H 10 S Val( 1S) 0.72689 -0.08818 87 H 10 S Ryd( 2S) 0.00050 0.47612 88 H 10 px Ryd( 2p) 0.00027 2.64440 89 H 10 py Ryd( 2p) 0.00012 2.19834 90 H 10 pz Ryd( 2p) 0.00010 2.27403 91 H 11 S Val( 1S) 0.72709 -0.08703 92 H 11 S Ryd( 2S) 0.00139 0.48944 93 H 11 px Ryd( 2p) 0.00025 2.58345 94 H 11 py Ryd( 2p) 0.00013 2.20513 95 H 11 pz Ryd( 2p) 0.00013 2.33386 96 C 12 S Cor( 1S) 1.99946 -10.28950 97 C 12 S Val( 2S) 1.11157 -0.47376 98 C 12 S Ryd( 3S) 0.00117 1.11079 99 C 12 S Ryd( 4S) 0.00002 4.13716 100 C 12 px Val( 2p) 0.98851 -0.27738 101 C 12 px Ryd( 3p) 0.00304 0.45124 102 C 12 py Val( 2p) 1.21091 -0.29463 103 C 12 py Ryd( 3p) 0.00309 0.50503 104 C 12 pz Val( 2p) 1.16760 -0.29090 105 C 12 pz Ryd( 3p) 0.00308 0.49483 106 C 12 dxy Ryd( 3d) 0.00064 1.99965 107 C 12 dxz Ryd( 3d) 0.00086 2.06122 108 C 12 dyz Ryd( 3d) 0.00046 1.98017 109 C 12 dx2y2 Ryd( 3d) 0.00094 2.24269 110 C 12 dz2 Ryd( 3d) 0.00085 2.25653 111 H 13 S Val( 1S) 0.73251 -0.09408 112 H 13 S Ryd( 2S) 0.00058 0.47718 113 H 13 px Ryd( 2p) 0.00006 2.12761 114 H 13 py Ryd( 2p) 0.00007 2.19861 115 H 13 pz Ryd( 2p) 0.00038 2.78120 116 H 14 S Val( 1S) 0.73009 -0.09194 117 H 14 S Ryd( 2S) 0.00058 0.47986 118 H 14 px Ryd( 2p) 0.00006 2.12325 119 H 14 py Ryd( 2p) 0.00039 2.82862 120 H 14 pz Ryd( 2p) 0.00005 2.15700 121 H 15 S Val( 1S) 0.72508 -0.08813 122 H 15 S Ryd( 2S) 0.00055 0.47387 123 H 15 px Ryd( 2p) 0.00033 2.62556 124 H 15 py Ryd( 2p) 0.00008 2.23612 125 H 15 pz Ryd( 2p) 0.00009 2.25719 126 H 16 S Val( 1S) 0.76100 -0.11527 127 H 16 S Ryd( 2S) 0.00098 0.45761 128 H 16 px Ryd( 2p) 0.00006 2.15301 129 H 16 py Ryd( 2p) 0.00007 2.22673 130 H 16 pz Ryd( 2p) 0.00045 2.79651 131 H 17 S Val( 1S) 0.47546 -0.01573 132 H 17 S Ryd( 2S) 0.00097 0.45384 133 H 17 px Ryd( 2p) 0.00087 2.32570 134 H 17 py Ryd( 2p) 0.00100 2.50158 135 H 17 pz Ryd( 2p) 0.00091 2.41233 136 O 18 S Cor( 1S) 1.99981 -19.16051 137 O 18 S Val( 2S) 1.66982 -1.07334 138 O 18 S Ryd( 3S) 0.00102 1.32594 139 O 18 S Ryd( 4S) 0.00002 3.52361 140 O 18 px Val( 2p) 1.58229 -0.48113 141 O 18 px Ryd( 3p) 0.00198 0.91826 142 O 18 py Val( 2p) 1.70696 -0.47970 143 O 18 py Ryd( 3p) 0.00195 0.95651 144 O 18 pz Val( 2p) 1.75420 -0.49432 145 O 18 pz Ryd( 3p) 0.00132 0.92902 146 O 18 dxy Ryd( 3d) 0.00079 2.19968 147 O 18 dxz Ryd( 3d) 0.00134 2.18874 148 O 18 dyz Ryd( 3d) 0.00153 2.16599 149 O 18 dx2y2 Ryd( 3d) 0.00044 2.00193 150 O 18 dz2 Ryd( 3d) 0.00203 1.87236 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32160 1.99949 5.31497 0.00714 7.32160 C 2 0.08848 1.99939 3.88519 0.02694 5.91152 H 3 0.24900 0.00000 0.74923 0.00177 0.75100 C 4 -0.49138 1.99946 4.47691 0.01501 6.49138 H 5 0.28248 0.00000 0.71596 0.00156 0.71752 H 6 0.26646 0.00000 0.73253 0.00100 0.73354 H 7 0.26560 0.00000 0.73339 0.00101 0.73440 C 8 -0.49389 1.99946 4.47925 0.01518 6.49389 H 9 0.26208 0.00000 0.73688 0.00104 0.73792 H 10 0.27212 0.00000 0.72689 0.00099 0.72788 H 11 0.27101 0.00000 0.72709 0.00190 0.72899 C 12 -0.49218 1.99946 4.47858 0.01414 6.49218 H 13 0.26640 0.00000 0.73251 0.00109 0.73360 H 14 0.26882 0.00000 0.73009 0.00108 0.73118 H 15 0.27387 0.00000 0.72508 0.00105 0.72613 H 16 0.23744 0.00000 0.76100 0.00156 0.76256 H 17 0.52079 0.00000 0.47546 0.00375 0.47921 O 18 -0.72551 1.99981 6.71327 0.01243 8.72551 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10863 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89137 ( 99.7827% of 50) Natural Rydberg Basis 0.10863 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 3 1S( 0.75) C 4 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 5 1S( 0.72) H 6 1S( 0.73) H 7 1S( 0.73) C 8 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 9 1S( 0.74) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.76) H 17 1S( 0.48) O 18 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) 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 49.69150 0.30850 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69444 ( 99.196% of 38) ================== ============================ Total Lewis 49.69150 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24576 ( 0.492% of 50) Rydberg non-Lewis 0.06273 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30850 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98194) BD ( 1) N 1 - C 2 ( 67.28%) 0.8202* N 1 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 0.4844 0.0026 0.0002 0.7401 -0.0032 -0.3196 0.0016 -0.3392 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 ( 32.72%) 0.5720* C 2 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4500 -0.0134 -0.0006 -0.7170 -0.0206 0.3734 0.0078 0.3761 0.0036 -0.0251 -0.0245 0.0101 0.0183 -0.0105 2. (1.98442) BD ( 1) N 1 - C 4 ( 66.41%) 0.8149* N 1 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0383 -0.0008 -0.2125 0.0001 0.8360 0.0007 0.0006 -0.0020 -0.0070 -0.0008 0.0159 ( 33.59%) 0.5796* C 4 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0360 -0.0002 0.2155 0.0100 -0.8631 -0.0364 0.0004 -0.0027 -0.0165 -0.0020 0.0369 3. (1.98525) BD ( 1) N 1 - C 8 ( 65.94%) 0.8120* N 1 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0012 -0.0005 0.8588 0.0020 -0.0859 -0.0001 -0.0007 0.0003 -0.0031 -0.0153 -0.0088 ( 34.06%) 0.5836* C 8 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 0.0007 -0.0008 -0.8844 -0.0377 0.0809 0.0038 -0.0002 -0.0002 -0.0062 -0.0344 -0.0197 4. (1.98455) BD ( 1) N 1 - C 12 ( 65.93%) 0.8119* N 1 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 -0.5064 0.0026 0.0000 0.6710 0.0027 0.3388 -0.0002 0.4221 -0.0002 -0.0094 -0.0122 -0.0061 -0.0075 0.0027 ( 34.07%) 0.5837* C 12 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) -0.0003 -0.4576 0.0233 -0.0025 -0.6925 -0.0275 -0.3485 -0.0156 -0.4313 -0.0197 -0.0212 -0.0262 -0.0136 -0.0161 0.0060 5. (1.98441) BD ( 1) C 2 - H 3 ( 62.92%) 0.7932* C 2 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0359 -0.0295 0.8366 -0.0144 -0.1334 0.0169 -0.0051 0.0013 0.0082 0.0213 0.0090 ( 37.08%) 0.6089* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0232 0.0020 6. (1.99025) BD ( 1) C 2 - H 16 ( 62.33%) 0.7895* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.0074 -0.0157 -0.2042 0.0247 0.8211 -0.0097 0.0006 -0.0025 0.0119 0.0030 -0.0220 ( 37.67%) 0.6137* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0009 0.0025 -0.0234 7. (1.99697) BD ( 1) C 2 - O 18 ( 33.90%) 0.5822* C 2 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6917 0.0486 0.3406 0.0033 0.4039 0.0230 0.0286 0.0312 0.0157 0.0183 -0.0078 ( 66.10%) 0.8130* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2760 -0.0071 -0.4183 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 8. (1.99056) BD ( 1) C 4 - H 5 ( 64.22%) 0.8014* C 4 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7113 -0.0135 0.2918 -0.0122 0.3724 0.0172 0.0123 0.0114 0.0053 0.0114 -0.0076 ( 35.78%) 0.5981* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0188 -0.0059 -0.0123 9. (1.99048) BD ( 1) C 4 - H 6 ( 63.32%) 0.7958* C 4 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.6996 0.0109 0.3683 -0.0126 0.3303 0.0202 -0.0152 -0.0096 0.0054 0.0096 -0.0089 ( 36.68%) 0.6056* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0174 -0.0079 -0.0126 10. (1.99082) BD ( 1) C 4 - H 7 ( 63.29%) 0.7956* C 4 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0493 0.0006 0.8553 -0.0079 -0.0506 -0.0260 -0.0023 0.0000 -0.0019 0.0196 0.0118 ( 36.71%) 0.6059* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0012 -0.0222 0.0060 11. (1.99112) BD ( 1) C 8 - H 9 ( 63.13%) 0.7946* C 8 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0478 0.0027 -0.1853 -0.0243 0.8371 -0.0115 -0.0002 0.0023 0.0048 -0.0003 -0.0225 ( 36.87%) 0.6072* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0092 -0.0210 12. (1.99045) BD ( 1) C 8 - H 10 ( 63.61%) 0.7976* C 8 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.7302 0.0137 0.2940 0.0203 0.3380 -0.0088 -0.0087 -0.0139 0.0042 0.0140 -0.0053 ( 36.39%) 0.6032* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0116 -0.0080 13. (1.99098) BD ( 1) C 8 - H 11 ( 63.67%) 0.7980* C 8 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6808 -0.0126 0.3032 0.0200 0.4213 -0.0084 0.0084 0.0161 0.0054 0.0120 -0.0021 ( 36.33%) 0.6027* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0110 -0.0109 14. (1.99083) BD ( 1) C 12 - H 13 ( 63.35%) 0.7959* C 12 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0566 0.0227 -0.2365 0.0140 0.8227 -0.0011 -0.0014 0.0057 0.0120 0.0017 -0.0186 ( 36.65%) 0.6054* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0042 -0.0225 15. (1.99060) BD ( 1) C 12 - H 14 ( 63.47%) 0.7967* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0037 0.0004 -0.0439 0.0224 0.8531 -0.0045 -0.0777 0.0136 0.0052 -0.0002 0.0055 0.0187 0.0107 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 0.0000 16. (1.99029) BD ( 1) C 12 - H 15 ( 63.70%) 0.7981* C 12 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.7155 -0.0064 0.3054 -0.0159 0.3593 -0.0190 -0.0124 -0.0146 0.0072 0.0085 -0.0035 ( 36.30%) 0.6025* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0058 -0.0069 17. (1.98889) BD ( 1) H 17 - O 18 ( 23.73%) 0.4872* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0321 0.0228 ( 76.27%) 0.8733* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4699 -0.0156 0.0014 0.4317 0.0283 0.6247 0.0165 -0.4478 0.0090 0.0049 -0.0037 -0.0223 -0.0095 0.0106 18. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 2 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 20. (1.99946) CR ( 1) C 4 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. (1.99946) CR ( 1) C 8 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 22. (1.99946) CR ( 1) C 12 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 23. (1.99981) CR ( 1) O 18 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. (1.97911) LP ( 1) O 18 s( 45.48%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.2783 0.0037 -0.2404 0.0062 0.6396 -0.0070 0.0109 -0.0137 0.0117 0.0015 -0.0172 25. (1.90251) LP ( 2) O 18 s( 0.14%)p99.99( 99.74%)d 0.86( 0.12%) 0.0001 0.0364 0.0072 -0.0006 -0.5563 0.0087 0.6885 -0.0086 0.4623 -0.0061 -0.0146 0.0099 -0.0162 0.0022 -0.0246 26. (0.00128) RY*( 1) N 1 s( 52.85%)p 0.85( 44.88%)d 0.04( 2.27%) 0.0000 0.0011 0.7250 -0.0536 -0.0053 0.1559 0.0036 0.4035 0.0026 0.5116 -0.0047 -0.0712 0.1046 0.0811 -0.0113 27. (0.00086) RY*( 2) N 1 s( 18.97%)p 3.23( 61.31%)d 1.04( 19.72%) 0.0000 0.0005 0.4302 0.0678 -0.0070 -0.5722 0.0011 -0.5310 -0.0014 -0.0598 0.0252 -0.4103 0.0778 -0.1330 0.0671 28. (0.00068) RY*( 3) N 1 s( 5.79%)p 0.81( 4.69%)d15.48( 89.53%) 0.0000 0.0004 0.2387 0.0298 -0.0027 -0.1701 0.0009 -0.0551 -0.0031 -0.1220 -0.7378 0.4863 -0.3020 0.0502 0.1442 29. (0.00065) RY*( 4) N 1 s( 0.83%)p 0.54( 0.45%)d99.99( 98.72%) 0.0000 0.0003 0.0874 0.0262 -0.0022 0.0343 -0.0060 0.0527 -0.0053 -0.0210 0.2026 -0.2200 -0.9148 0.0051 -0.2466 30. (0.00058) RY*( 5) N 1 s( 7.96%)p 0.76( 6.08%)d10.79( 85.95%) 0.0000 0.0015 0.2790 0.0423 0.0162 0.0801 0.0030 -0.1127 -0.0082 -0.2034 0.5765 0.4969 -0.1006 -0.1057 0.5089 31. (0.00055) RY*( 6) N 1 s( 1.22%)p 4.41( 5.39%)d76.39( 93.38%) 0.0000 0.0005 0.1105 0.0024 0.0064 0.0498 -0.0151 -0.2016 0.0099 0.1022 0.0790 0.3968 0.0931 -0.5804 -0.6516 32. (0.00042) RY*( 7) N 1 s( 3.04%)p 2.03( 6.18%)d29.85( 90.77%) 0.0000 0.0007 0.1442 0.0981 0.0042 -0.0759 0.0117 -0.1891 0.0137 -0.1413 0.1882 0.2474 0.1125 0.7748 -0.4452 33. (0.00029) RY*( 8) N 1 s( 9.03%)p 8.87( 80.03%)d 1.21( 10.95%) 0.0000 0.0019 0.2941 0.0613 -0.0039 0.1156 -0.0042 0.3932 0.0030 -0.7952 -0.0567 -0.1914 0.1518 -0.1412 -0.1633 34. (0.00020) RY*( 9) N 1 s( 2.53%)p35.32( 89.37%)d 3.20( 8.10%) 0.0000 0.0044 0.1588 0.0088 -0.0051 0.7670 0.0008 -0.5493 -0.0029 -0.0601 -0.1898 -0.1974 0.0025 0.0446 0.0634 35. (0.00001) RY*(10) N 1 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 36. (0.00540) RY*( 1) C 2 s( 2.24%)p33.40( 74.79%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 -0.0463 0.6733 0.0046 -0.2880 0.0171 0.4574 0.2096 0.0207 0.1598 -0.3360 0.2166 37. (0.00513) RY*( 2) C 2 s( 31.46%)p 1.61( 50.62%)d 0.57( 17.92%) 0.0000 0.0113 0.5606 -0.0152 0.0095 0.0977 0.0437 0.0089 0.0252 -0.7028 0.1215 0.1309 0.1382 -0.3477 0.0855 38. (0.00279) RY*( 3) C 2 s( 5.79%)p14.31( 82.87%)d 1.96( 11.34%) 0.0000 0.0172 0.2369 -0.0383 0.0149 -0.4122 -0.0181 -0.8081 0.0347 0.0640 0.0787 0.0849 -0.0274 0.2224 0.2232 39. (0.00163) RY*( 4) C 2 s( 12.77%)p 1.30( 16.59%)d 5.53( 70.64%) 0.0000 0.0061 0.3530 -0.0549 0.0130 -0.0500 -0.0029 0.3072 0.0175 0.2618 -0.5500 0.3948 0.0168 0.1194 0.4832 40. (0.00103) RY*( 5) C 2 s( 39.46%)p 0.12( 4.85%)d 1.41( 55.68%) 0.0000 0.0065 0.6232 0.0786 0.0396 0.0931 0.0124 0.0599 0.0140 0.1854 -0.1427 -0.5996 -0.1347 0.2536 -0.3074 41. (0.00064) RY*( 6) C 2 s( 0.92%)p46.49( 42.65%)d61.51( 56.43%) 0.0000 0.0228 0.0686 -0.0629 0.0298 -0.5447 0.0078 0.2175 0.0115 0.2854 0.2081 -0.3470 0.0685 -0.5763 0.2525 42. (0.00011) RY*( 7) C 2 s( 35.49%)p 0.37( 13.24%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5513 -0.0157 -0.2231 -0.0014 0.1283 -0.0101 0.2566 0.2785 0.4759 0.1712 0.0011 -0.4234 43. (0.00002) RY*( 8) C 2 s( 1.32%)p 7.75( 10.24%)d66.97( 88.44%) 44. (0.00001) RY*( 9) C 2 s( 0.76%)p 0.66( 0.50%)d99.99( 98.73%) 45. (0.00000) RY*(10) C 2 s( 69.66%)p 0.06( 4.32%)d 0.37( 26.02%) 46. (0.00124) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0426 -0.1142 0.0943 47. (0.00006) RY*( 2) H 3 s( 0.22%)p99.99( 99.78%) 48. (0.00003) RY*( 3) H 3 s( 1.48%)p66.63( 98.52%) 49. (0.00001) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 50. (0.00335) RY*( 1) C 4 s( 0.31%)p99.99( 92.24%)d24.00( 7.45%) 0.0000 -0.0024 0.0555 -0.0037 -0.0169 -0.8243 0.0123 0.4521 -0.0034 0.1953 0.0169 0.2306 -0.1172 -0.0724 -0.0447 51. (0.00310) RY*( 2) C 4 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0120 0.0010 -0.0119 -0.4861 -0.0173 -0.7917 -0.0057 -0.2121 -0.0057 0.1539 0.2019 0.1228 0.1081 52. (0.00162) RY*( 3) C 4 s( 52.41%)p 0.87( 45.69%)d 0.04( 1.89%) 0.0000 -0.0073 0.7239 -0.0001 0.0051 0.0632 0.0109 -0.2015 -0.0450 0.6404 -0.0075 -0.0784 -0.0235 0.0284 0.1066 53. (0.00031) RY*( 4) C 4 s( 42.41%)p 1.17( 49.70%)d 0.19( 7.89%) 0.0000 0.0148 0.6267 0.1764 -0.0050 0.0174 -0.0075 0.1907 0.0318 -0.6777 0.0286 0.0828 -0.1121 -0.0592 0.2348 54. (0.00004) RY*( 5) C 4 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 55. (0.00002) RY*( 6) C 4 s( 0.74%)p 9.06( 6.66%)d99.99( 92.60%) 56. (0.00002) RY*( 7) C 4 s( 0.02%)p99.99( 7.01%)d99.99( 92.97%) 57. (0.00001) RY*( 8) C 4 s( 2.76%)p 0.74( 2.04%)d34.48( 95.20%) 58. (0.00001) RY*( 9) C 4 s( 0.39%)p 0.90( 0.35%)d99.99( 99.27%) 59. (0.00000) RY*(10) C 4 s( 92.41%)p 0.03( 2.52%)d 0.05( 5.07%) 60. (0.00105) RY*( 1) H 5 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0694 0.0061 0.0828 61. (0.00007) RY*( 2) H 5 s( 1.13%)p87.16( 98.87%) 62. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 63. (0.00001) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 64. (0.00050) RY*( 1) H 6 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 -0.0308 0.0078 0.0171 65. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 6 s( 0.18%)p99.99( 99.82%) 68. (0.00051) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0015 -0.0331 0.0201 69. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 72. (0.00365) RY*( 1) C 8 s( 0.33%)p99.99( 92.97%)d20.26( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0199 -0.8390 -0.0089 0.1960 0.0115 0.4322 0.2233 0.0381 -0.1128 0.0135 0.0528 73. (0.00306) RY*( 2) C 8 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 0.0096 0.4487 0.0013 0.0822 0.0176 0.8322 -0.1459 -0.0382 -0.2573 -0.0123 0.0985 74. (0.00152) RY*( 3) C 8 s( 50.74%)p 0.93( 47.41%)d 0.04( 1.85%) 0.0000 -0.0069 0.7123 0.0046 0.0035 0.1055 -0.0475 0.6665 0.0033 -0.1284 -0.0818 -0.0165 0.0325 -0.0572 -0.0847 75. (0.00035) RY*( 4) C 8 s( 43.50%)p 1.08( 46.96%)d 0.22( 9.53%) 0.0000 0.0139 0.6446 0.1393 -0.0034 -0.0316 0.0315 -0.6777 -0.0028 0.0915 0.1409 0.0273 -0.0576 -0.2491 -0.0967 76. (0.00005) RY*( 5) C 8 s( 3.32%)p 2.49( 8.28%)d26.62( 88.40%) 77. (0.00002) RY*( 6) C 8 s( 1.58%)p 4.94( 7.83%)d57.15( 90.58%) 78. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 79. (0.00001) RY*( 8) C 8 s( 2.06%)p 1.66( 3.42%)d45.90( 94.52%) 80. (0.00002) RY*( 9) C 8 s( 15.81%)p 0.05( 0.82%)d 5.27( 83.37%) 81. (0.00000) RY*(10) C 8 s( 82.61%)p 0.03( 2.22%)d 0.18( 15.17%) 82. (0.00053) RY*( 1) H 9 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0008 0.0151 -0.0351 83. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 9 s( 0.20%)p99.99( 99.80%) 86. (0.00050) RY*( 1) H 10 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 -0.0362 0.0184 0.0158 87. (0.00005) RY*( 2) H 10 s( 0.01%)p 1.00( 99.99%) 88. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 90. (0.00140) RY*( 1) H 11 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0843 0.0078 91. (0.00006) RY*( 2) H 11 s( 0.77%)p99.99( 99.23%) 92. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 93. (0.00000) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 94. (0.00303) RY*( 1) C 12 s( 0.04%)p99.99( 89.75%)d99.99( 10.22%) 0.0000 -0.0001 0.0192 0.0006 0.0015 0.0112 -0.0166 -0.7584 0.0129 0.5671 -0.1483 0.1111 -0.0508 0.1412 0.2128 95. (0.00297) RY*( 2) C 12 s( 0.59%)p99.99( 89.70%)d16.55( 9.71%) 0.0000 0.0009 0.0766 0.0020 0.0184 0.5576 -0.0085 -0.4523 -0.0117 -0.6172 -0.0586 -0.0761 -0.0711 0.2294 -0.1738 96. (0.00116) RY*( 3) C 12 s( 60.26%)p 0.63( 37.72%)d 0.03( 2.02%) 0.0000 -0.0063 0.7762 0.0071 0.0312 -0.5257 0.0186 -0.1836 0.0225 -0.2555 0.0823 0.0891 0.0663 0.0316 -0.0104 97. (0.00027) RY*( 4) C 12 s( 36.64%)p 1.64( 60.03%)d 0.09( 3.32%) 0.0000 0.0154 0.5717 0.1984 -0.0260 0.5881 -0.0137 0.3159 -0.0174 0.3917 0.0920 0.1080 0.0459 0.0948 -0.0451 98. (0.00003) RY*( 5) C 12 s( 0.89%)p10.27( 9.10%)d99.99( 90.02%) 99. (0.00002) RY*( 6) C 12 s( 1.99%)p 1.21( 2.41%)d47.94( 95.60%) 100. (0.00001) RY*( 7) C 12 s( 2.21%)p 0.10( 0.21%)d44.25( 97.58%) 101. (0.00001) RY*( 8) C 12 s( 1.78%)p 1.08( 1.92%)d53.96( 96.29%) 102. (0.00001) RY*( 9) C 12 s( 0.02%)p99.99( 6.88%)d99.99( 93.10%) 103. (0.00000) RY*(10) C 12 s( 95.55%)p 0.03( 2.61%)d 0.02( 1.83%) 104. (0.00058) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0300 0.0143 -0.0317 105. (0.00005) RY*( 2) H 13 s( 0.05%)p99.99( 99.95%) 106. (0.00005) RY*( 3) H 13 s( 0.01%)p99.99( 99.99%) 107. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 108. (0.00058) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0431 -0.0323 0.0083 109. (0.00005) RY*( 2) H 14 s( 0.12%)p99.99( 99.88%) 110. (0.00005) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 111. (0.00000) RY*( 4) H 14 s( 0.22%)p99.99( 99.78%) 112. (0.00055) RY*( 1) H 15 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 -0.0368 0.0220 0.0292 113. (0.00005) RY*( 2) H 15 s( 0.02%)p99.99( 99.98%) 114. (0.00005) RY*( 3) H 15 s( 0.04%)p99.99( 99.96%) 115. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 116. (0.00100) RY*( 1) H 16 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0310 -0.0922 117. (0.00008) RY*( 2) H 16 s( 0.18%)p99.99( 99.82%) 118. (0.00004) RY*( 3) H 16 s( 1.12%)p88.05( 98.88%) 119. (0.00001) RY*( 4) H 16 s( 0.49%)p99.99( 99.51%) 120. (0.00123) RY*( 1) H 17 s( 54.84%)p 0.82( 45.16%) 0.0078 0.7405 -0.3943 0.5413 0.0562 121. (0.00081) RY*( 2) H 17 s( 21.66%)p 3.62( 78.34%) 0.0094 0.4653 0.1708 -0.4342 -0.7521 122. (0.00064) RY*( 3) H 17 s( 20.04%)p 3.99( 79.96%) 0.0038 0.4477 0.7077 -0.1515 0.5251 123. (0.00001) RY*( 4) H 17 s( 3.69%)p26.11( 96.31%) 124. (0.00185) RY*( 1) O 18 s( 3.05%)p29.25( 89.25%)d 2.52( 7.70%) 0.0000 -0.0007 0.1718 -0.0313 -0.0034 -0.2208 0.0050 0.7478 -0.0022 -0.5334 -0.1660 0.0870 0.0072 0.1304 0.1575 125. (0.00125) RY*( 2) O 18 s( 8.29%)p10.54( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2877 -0.0098 0.0043 0.6000 -0.0072 -0.3496 -0.0076 -0.6252 0.0288 0.1274 0.0677 -0.1018 0.1093 126. (0.00015) RY*( 3) O 18 s( 74.88%)p 0.26( 19.28%)d 0.08( 5.85%) 0.0000 0.0004 0.8613 0.0834 0.0025 0.1201 -0.0002 0.0895 -0.0132 0.4125 -0.0755 0.0235 -0.0366 0.2187 -0.0551 127. (0.00006) RY*( 4) O 18 s( 5.06%)p16.78( 84.91%)d 1.98( 10.02%) 128. (0.00000) RY*( 5) O 18 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 129. (0.00001) RY*( 6) O 18 s( 1.29%)p 2.11( 2.73%)d74.21( 95.98%) 130. (0.00000) RY*( 7) O 18 s( 2.11%)p 3.15( 6.65%)d43.18( 91.23%) 131. (0.00001) RY*( 8) O 18 s( 0.01%)p99.99( 4.43%)d99.99( 95.56%) 132. (0.00001) RY*( 9) O 18 s( 5.64%)p 0.82( 4.62%)d15.90( 89.74%) 133. (0.00000) RY*(10) O 18 s( 0.03%)p26.21( 0.84%)d99.99( 99.13%) 134. (0.09001) BD*( 1) N 1 - C 2 ( 32.72%) 0.5720* N 1 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 -0.4844 -0.0026 -0.0002 -0.7401 0.0032 0.3196 -0.0016 0.3392 -0.0026 0.0094 0.0104 -0.0043 -0.0087 0.0047 ( 67.28%) -0.8202* C 2 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4500 0.0134 0.0006 0.7170 0.0206 -0.3734 -0.0078 -0.3761 -0.0036 0.0251 0.0245 -0.0101 -0.0183 0.0105 135. (0.01840) BD*( 1) N 1 - C 4 ( 33.59%) 0.5796* N 1 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.0383 0.0008 0.2125 -0.0001 -0.8360 -0.0007 -0.0006 0.0020 0.0070 0.0008 -0.0159 ( 66.41%) -0.8149* C 4 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.0360 0.0002 -0.2155 -0.0100 0.8631 0.0364 -0.0004 0.0027 0.0165 0.0020 -0.0369 136. (0.01906) BD*( 1) N 1 - C 8 ( 34.06%) 0.5836* N 1 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.0012 0.0005 -0.8588 -0.0020 0.0859 0.0001 0.0007 -0.0003 0.0031 0.0153 0.0088 ( 65.94%) -0.8120* C 8 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) -0.0003 -0.4556 0.0238 -0.0025 -0.0007 0.0008 0.8844 0.0377 -0.0809 -0.0038 0.0002 0.0002 0.0062 0.0344 0.0197 137. (0.01703) BD*( 1) N 1 - C 12 ( 34.07%) 0.5837* N 1 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 -0.6710 -0.0027 -0.3388 0.0002 -0.4221 0.0002 0.0094 0.0122 0.0061 0.0075 -0.0027 ( 65.93%) -0.8119* C 12 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) 0.0003 0.4576 -0.0233 0.0025 0.6925 0.0275 0.3485 0.0156 0.4313 0.0197 0.0212 0.0262 0.0136 0.0161 -0.0060 138. (0.02208) BD*( 1) C 2 - H 3 ( 37.08%) 0.6089* C 2 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0359 0.0295 -0.8366 0.0144 0.1334 -0.0169 0.0051 -0.0013 -0.0082 -0.0213 -0.0090 ( 62.92%) -0.7932* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0232 -0.0020 139. (0.01893) BD*( 1) C 2 - H 16 ( 37.67%) 0.6137* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.0074 0.0157 0.2042 -0.0247 -0.8211 0.0097 -0.0006 0.0025 -0.0119 -0.0030 0.0220 ( 62.33%) -0.7895* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0009 -0.0025 0.0234 140. (0.00724) BD*( 1) C 2 - O 18 ( 66.10%) 0.8130* C 2 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6917 0.0486 0.3406 0.0033 0.4039 0.0230 0.0286 0.0312 0.0157 0.0183 -0.0078 ( 33.90%) -0.5822* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2760 -0.0071 -0.4183 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 141. (0.00647) BD*( 1) C 4 - H 5 ( 35.78%) 0.5981* C 4 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7113 0.0135 -0.2918 0.0122 -0.3724 -0.0172 -0.0123 -0.0114 -0.0053 -0.0114 0.0076 ( 64.22%) -0.8014* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0188 0.0059 0.0123 142. (0.00457) BD*( 1) C 4 - H 6 ( 36.68%) 0.6056* C 4 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.6996 -0.0109 -0.3683 0.0126 -0.3303 -0.0202 0.0152 0.0096 -0.0054 -0.0096 0.0089 ( 63.32%) -0.7958* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0174 0.0079 0.0126 143. (0.00475) BD*( 1) C 4 - H 7 ( 36.71%) 0.6059* C 4 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0493 -0.0006 -0.8553 0.0079 0.0506 0.0260 0.0023 0.0000 0.0019 -0.0196 -0.0118 ( 63.29%) -0.7956* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0012 0.0222 -0.0060 144. (0.00504) BD*( 1) C 8 - H 9 ( 36.87%) 0.6072* C 8 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0478 -0.0027 0.1853 0.0243 -0.8371 0.0115 0.0002 -0.0023 -0.0048 0.0003 0.0225 ( 63.13%) -0.7946* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0092 0.0210 145. (0.00477) BD*( 1) C 8 - H 10 ( 36.39%) 0.6032* C 8 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.7302 -0.0137 -0.2940 -0.0203 -0.3380 0.0088 0.0087 0.0139 -0.0042 -0.0140 0.0053 ( 63.61%) -0.7976* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0116 0.0080 146. (0.00662) BD*( 1) C 8 - H 11 ( 36.33%) 0.6027* C 8 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6808 0.0126 -0.3032 -0.0200 -0.4213 0.0084 -0.0084 -0.0161 -0.0054 -0.0120 0.0021 ( 63.67%) -0.7980* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0110 0.0109 147. (0.00514) BD*( 1) C 12 - H 13 ( 36.65%) 0.6054* C 12 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0566 -0.0227 0.2365 -0.0140 -0.8227 0.0011 0.0014 -0.0057 -0.0120 -0.0017 0.0186 ( 63.35%) -0.7959* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0042 0.0225 148. (0.00520) BD*( 1) C 12 - H 14 ( 36.53%) 0.6044* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0037 -0.0004 0.0439 -0.0224 -0.8531 0.0045 0.0777 -0.0136 -0.0052 0.0002 -0.0055 -0.0187 -0.0107 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0000 149. (0.00457) BD*( 1) C 12 - H 15 ( 36.30%) 0.6025* C 12 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.7155 0.0064 -0.3054 0.0159 -0.3593 0.0190 0.0124 0.0146 -0.0072 -0.0085 0.0035 ( 63.70%) -0.7981* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0058 0.0069 150. (0.00587) BD*( 1) H 17 - O 18 ( 76.27%) 0.8733* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0321 0.0228 ( 23.73%) -0.4872* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4699 -0.0156 0.0014 0.4317 0.0283 0.6247 0.0165 -0.4478 0.0090 0.0049 -0.0037 -0.0223 -0.0095 0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 112.9 335.9 -- -- -- 65.4 152.7 3.4 5. BD ( 1) C 2 - H 3 81.9 266.0 81.9 269.6 3.6 -- -- -- 6. BD ( 1) C 2 - H 16 167.5 97.7 167.4 82.7 3.2 -- -- -- 7. BD ( 1) C 2 - O 18 61.2 24.0 62.4 24.9 1.5 120.3 203.3 1.6 17. BD ( 1) H 17 - O 18 57.5 236.3 -- -- -- 119.1 54.3 3.8 24. LP ( 1) O 18 -- -- 30.1 320.3 -- -- -- -- 25. LP ( 2) O 18 -- -- 62.4 128.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 50. RY*( 1) C 4 1.22 1.54 0.039 1. BD ( 1) N 1 - C 2 / 72. RY*( 1) C 8 1.16 1.51 0.038 1. BD ( 1) N 1 - C 2 / 95. RY*( 2) C 12 1.29 1.57 0.040 1. BD ( 1) N 1 - C 2 /125. RY*( 2) O 18 0.55 1.80 0.028 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 4 0.57 0.95 0.021 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 8 0.55 0.95 0.020 1. BD ( 1) N 1 - C 2 /142. BD*( 1) C 4 - H 6 1.19 1.16 0.033 1. BD ( 1) N 1 - C 2 /145. BD*( 1) C 8 - H 10 1.23 1.16 0.034 1. BD ( 1) N 1 - C 2 /149. BD*( 1) C 12 - H 15 1.18 1.16 0.033 2. BD ( 1) N 1 - C 4 / 36. RY*( 1) C 2 0.77 1.78 0.033 2. BD ( 1) N 1 - C 4 / 73. RY*( 2) C 8 0.93 1.60 0.034 2. BD ( 1) N 1 - C 4 / 94. RY*( 1) C 12 0.86 1.60 0.033 2. BD ( 1) N 1 - C 4 /136. BD*( 1) N 1 - C 8 0.67 0.97 0.023 2. BD ( 1) N 1 - C 4 /137. BD*( 1) N 1 - C 12 0.66 0.97 0.023 2. BD ( 1) N 1 - C 4 /139. BD*( 1) C 2 - H 16 0.77 1.16 0.027 2. BD ( 1) N 1 - C 4 /144. BD*( 1) C 8 - H 9 1.15 1.17 0.033 2. BD ( 1) N 1 - C 4 /147. BD*( 1) C 12 - H 13 1.14 1.18 0.033 3. BD ( 1) N 1 - C 8 / 38. RY*( 3) C 2 1.12 1.69 0.039 3. BD ( 1) N 1 - C 8 / 51. RY*( 2) C 4 0.92 1.59 0.034 3. BD ( 1) N 1 - C 8 / 94. RY*( 1) C 12 1.06 1.61 0.037 3. BD ( 1) N 1 - C 8 /135. BD*( 1) N 1 - C 4 0.67 0.98 0.023 3. BD ( 1) N 1 - C 8 /137. BD*( 1) N 1 - C 12 0.65 0.98 0.023 3. BD ( 1) N 1 - C 8 /138. BD*( 1) C 2 - H 3 0.64 1.19 0.025 3. BD ( 1) N 1 - C 8 /143. BD*( 1) C 4 - H 7 1.05 1.19 0.032 3. BD ( 1) N 1 - C 8 /148. BD*( 1) C 12 - H 14 1.11 1.18 0.032 4. BD ( 1) N 1 - C 12 / 51. RY*( 2) C 4 1.01 1.59 0.036 4. BD ( 1) N 1 - C 12 / 73. RY*( 2) C 8 0.99 1.60 0.036 4. BD ( 1) N 1 - C 12 /135. BD*( 1) N 1 - C 4 0.68 0.98 0.023 4. BD ( 1) N 1 - C 12 /136. BD*( 1) N 1 - C 8 0.68 0.98 0.023 4. BD ( 1) N 1 - C 12 /140. BD*( 1) C 2 - O 18 1.68 1.06 0.038 4. BD ( 1) N 1 - C 12 /141. BD*( 1) C 4 - H 5 1.01 1.21 0.031 4. BD ( 1) N 1 - C 12 /146. BD*( 1) C 8 - H 11 1.09 1.19 0.032 5. BD ( 1) C 2 - H 3 /124. RY*( 1) O 18 1.02 1.73 0.038 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 8 2.58 0.79 0.040 5. BD ( 1) C 2 - H 3 /150. BD*( 1) H 17 - O 18 2.21 1.01 0.042 6. BD ( 1) C 2 - H 16 /124. RY*( 1) O 18 0.51 1.74 0.027 6. BD ( 1) C 2 - H 16 /135. BD*( 1) N 1 - C 4 2.32 0.80 0.039 7. BD ( 1) C 2 - O 18 /137. BD*( 1) N 1 - C 12 0.97 1.14 0.030 8. BD ( 1) C 4 - H 5 /137. BD*( 1) N 1 - C 12 2.75 0.77 0.041 9. BD ( 1) C 4 - H 6 /134. BD*( 1) N 1 - C 2 2.62 0.72 0.040 10. BD ( 1) C 4 - H 7 /136. BD*( 1) N 1 - C 8 2.67 0.77 0.041 11. BD ( 1) C 8 - H 9 /135. BD*( 1) N 1 - C 4 2.65 0.78 0.041 12. BD ( 1) C 8 - H 10 /134. BD*( 1) N 1 - C 2 2.70 0.73 0.040 13. BD ( 1) C 8 - H 11 /137. BD*( 1) N 1 - C 12 2.77 0.78 0.042 14. BD ( 1) C 12 - H 13 /135. BD*( 1) N 1 - C 4 2.69 0.78 0.041 15. BD ( 1) C 12 - H 14 /136. BD*( 1) N 1 - C 8 2.74 0.78 0.041 16. BD ( 1) C 12 - H 15 /134. BD*( 1) N 1 - C 2 2.59 0.73 0.040 17. BD ( 1) H 17 - O 18 / 36. RY*( 1) C 2 0.95 1.78 0.037 17. BD ( 1) H 17 - O 18 / 37. RY*( 2) C 2 0.86 1.92 0.036 17. BD ( 1) H 17 - O 18 /134. BD*( 1) N 1 - C 2 0.51 0.93 0.020 17. BD ( 1) H 17 - O 18 /138. BD*( 1) C 2 - H 3 1.85 1.18 0.042 17. BD ( 1) H 17 - O 18 /139. BD*( 1) C 2 - H 16 0.63 1.17 0.024 18. CR ( 1) N 1 / 52. RY*( 3) C 4 0.85 15.33 0.102 18. CR ( 1) N 1 / 74. RY*( 3) C 8 0.89 15.31 0.104 18. CR ( 1) N 1 / 96. RY*( 3) C 12 0.78 15.38 0.098 19. CR ( 1) C 2 / 34. RY*( 9) N 1 0.54 11.21 0.069 19. CR ( 1) C 2 /140. BD*( 1) C 2 - O 18 0.52 10.51 0.066 19. CR ( 1) C 2 /150. BD*( 1) H 17 - O 18 0.54 10.65 0.068 20. CR ( 1) C 4 / 33. RY*( 8) N 1 0.78 11.24 0.084 20. CR ( 1) C 4 / 60. RY*( 1) H 5 0.61 10.80 0.073 20. CR ( 1) C 4 / 64. RY*( 1) H 6 0.52 10.76 0.067 20. CR ( 1) C 4 / 68. RY*( 1) H 7 0.52 10.76 0.067 21. CR ( 1) C 8 / 82. RY*( 1) H 9 0.51 10.76 0.066 21. CR ( 1) C 8 / 86. RY*( 1) H 10 0.54 10.76 0.068 21. CR ( 1) C 8 / 90. RY*( 1) H 11 0.57 10.79 0.070 22. CR ( 1) C 12 /104. RY*( 1) H 13 0.52 10.76 0.067 22. CR ( 1) C 12 /108. RY*( 1) H 14 0.53 10.77 0.068 22. CR ( 1) C 12 /112. RY*( 1) H 15 0.54 10.76 0.068 23. CR ( 1) O 18 / 36. RY*( 1) C 2 0.89 20.04 0.119 23. CR ( 1) O 18 / 37. RY*( 2) C 2 0.59 20.18 0.097 23. CR ( 1) O 18 / 38. RY*( 3) C 2 0.91 19.94 0.121 24. LP ( 1) O 18 / 36. RY*( 1) C 2 0.89 1.64 0.034 24. LP ( 1) O 18 / 37. RY*( 2) C 2 0.66 1.78 0.031 24. LP ( 1) O 18 / 38. RY*( 3) C 2 0.71 1.54 0.030 24. LP ( 1) O 18 / 39. RY*( 4) C 2 0.73 2.45 0.038 24. LP ( 1) O 18 /122. RY*( 3) H 17 0.62 2.60 0.036 24. LP ( 1) O 18 /138. BD*( 1) C 2 - H 3 1.21 1.04 0.032 24. LP ( 1) O 18 /139. BD*( 1) C 2 - H 16 3.98 1.02 0.057 25. LP ( 2) O 18 / 36. RY*( 1) C 2 0.69 1.37 0.028 25. LP ( 2) O 18 / 37. RY*( 2) C 2 0.70 1.51 0.030 25. LP ( 2) O 18 / 41. RY*( 6) C 2 0.96 1.84 0.038 25. LP ( 2) O 18 /120. RY*( 1) H 17 1.00 1.77 0.038 25. LP ( 2) O 18 /121. RY*( 2) H 17 1.02 2.33 0.045 25. LP ( 2) O 18 /134. BD*( 1) N 1 - C 2 18.95 0.51 0.088 25. LP ( 2) O 18 /137. BD*( 1) N 1 - C 12 0.58 0.56 0.016 25. LP ( 2) O 18 /138. BD*( 1) C 2 - H 3 2.98 0.77 0.044 25. LP ( 2) O 18 /139. BD*( 1) C 2 - H 16 0.82 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98194 -0.87663 95(v),145(v),50(v),142(v) 149(v),72(v),135(g),136(g) 125(v) 2. BD ( 1) N 1 - C 4 1.98442 -0.89993 144(v),147(v),73(v),94(v) 36(v),139(v),136(g),137(g) 3. BD ( 1) N 1 - C 8 1.98525 -0.90702 38(v),148(v),94(v),143(v) 51(v),135(g),137(g),138(v) 4. BD ( 1) N 1 - C 12 1.98455 -0.90897 140(v),146(v),51(v),141(v) 73(v),136(g),135(g) 5. BD ( 1) C 2 - H 3 1.98441 -0.71933 136(v),150(v),124(v) 6. BD ( 1) C 2 - H 16 1.99025 -0.73188 135(v),124(v) 7. BD ( 1) C 2 - O 18 1.99697 -1.06962 137(v) 8. BD ( 1) C 4 - H 5 1.99056 -0.69940 137(v) 9. BD ( 1) C 4 - H 6 1.99048 -0.70344 134(v) 10. BD ( 1) C 4 - H 7 1.99082 -0.70257 136(v) 11. BD ( 1) C 8 - H 9 1.99112 -0.71040 135(v) 12. BD ( 1) C 8 - H 10 1.99045 -0.70830 134(v) 13. BD ( 1) C 8 - H 11 1.99098 -0.70873 137(v) 14. BD ( 1) C 12 - H 13 1.99083 -0.71067 135(v) 15. BD ( 1) C 12 - H 14 1.99060 -0.70996 136(v) 16. BD ( 1) C 12 - H 15 1.99029 -0.70906 134(v) 17. BD ( 1) H 17 - O 18 1.98889 -0.90665 138(v),36(v),37(v),139(v) 134(v) 18. CR ( 1) N 1 1.99949 -14.46990 74(v),52(v),96(v) 19. CR ( 1) C 2 1.99939 -10.36050 34(v),150(v),140(g) 20. CR ( 1) C 4 1.99946 -10.28087 33(v),60(v),64(v),68(v) 21. CR ( 1) C 8 1.99946 -10.28732 90(v),86(v),82(v) 22. CR ( 1) C 12 1.99946 -10.28936 112(v),108(v),104(v) 23. CR ( 1) O 18 1.99981 -19.16074 38(v),36(v),37(v) 24. LP ( 1) O 18 1.97911 -0.76067 139(v),138(v),36(v),39(v) 38(v),37(v),122(v) 25. LP ( 2) O 18 1.90251 -0.48931 134(v),138(v),121(v),120(v) 41(v),139(v),37(v),36(v) 137(r) 26. RY*( 1) N 1 0.00128 1.23645 27. RY*( 2) N 1 0.00086 1.22368 28. RY*( 3) N 1 0.00068 1.71525 29. RY*( 4) N 1 0.00065 1.77899 30. RY*( 5) N 1 0.00058 2.04084 31. RY*( 6) N 1 0.00055 2.11028 32. RY*( 7) N 1 0.00042 1.94866 33. RY*( 8) N 1 0.00029 0.96209 34. RY*( 9) N 1 0.00020 0.84745 35. RY*( 10) N 1 0.00001 3.81440 36. RY*( 1) C 2 0.00540 0.87682 37. RY*( 2) C 2 0.00513 1.01648 38. RY*( 3) C 2 0.00279 0.78209 39. RY*( 4) C 2 0.00163 1.69172 40. RY*( 5) C 2 0.00103 1.61697 41. RY*( 6) C 2 0.00064 1.34815 42. RY*( 7) C 2 0.00011 2.44910 43. RY*( 8) C 2 0.00002 1.89918 44. RY*( 9) C 2 0.00001 1.97061 45. RY*( 10) C 2 0.00000 3.38923 46. RY*( 1) H 3 0.00124 0.49078 47. RY*( 2) H 3 0.00006 2.17437 48. RY*( 3) H 3 0.00003 2.26199 49. RY*( 4) H 3 0.00001 2.75035 50. RY*( 1) C 4 0.00335 0.66784 51. RY*( 2) C 4 0.00310 0.68261 52. RY*( 3) C 4 0.00162 0.86310 53. RY*( 4) C 4 0.00031 0.96044 54. RY*( 5) C 4 0.00004 2.12417 55. RY*( 6) C 4 0.00002 1.95586 56. RY*( 7) C 4 0.00002 1.84093 57. RY*( 8) C 4 0.00001 2.25683 58. RY*( 9) C 4 0.00001 2.13511 59. RY*( 10) C 4 0.00000 3.79686 60. RY*( 1) H 5 0.00105 0.52395 61. RY*( 2) H 5 0.00007 2.19445 62. RY*( 3) H 5 0.00005 2.18590 63. RY*( 4) H 5 0.00001 2.75603 64. RY*( 1) H 6 0.00050 0.47663 65. RY*( 2) H 6 0.00006 2.17392 66. RY*( 3) H 6 0.00005 2.16332 67. RY*( 4) H 6 0.00000 2.78930 68. RY*( 1) H 7 0.00051 0.48212 69. RY*( 2) H 7 0.00006 2.18107 70. RY*( 3) H 7 0.00005 2.16641 71. RY*( 4) H 7 0.00000 2.78144 72. RY*( 1) C 8 0.00365 0.63240 73. RY*( 2) C 8 0.00306 0.69547 74. RY*( 3) C 8 0.00152 0.84195 75. RY*( 4) C 8 0.00035 0.93855 76. RY*( 5) C 8 0.00005 2.03159 77. RY*( 6) C 8 0.00002 1.88243 78. RY*( 7) C 8 0.00001 2.11750 79. RY*( 8) C 8 0.00001 2.00950 80. RY*( 9) C 8 0.00002 2.43302 81. RY*( 10) C 8 0.00000 3.62453 82. RY*( 1) H 9 0.00053 0.47115 83. RY*( 2) H 9 0.00006 2.16614 84. RY*( 3) H 9 0.00005 2.15219 85. RY*( 4) H 9 0.00001 2.78004 86. RY*( 1) H 10 0.00050 0.47122 87. RY*( 2) H 10 0.00005 2.16763 88. RY*( 3) H 10 0.00006 2.17383 89. RY*( 4) H 10 0.00000 2.77514 90. RY*( 1) H 11 0.00140 0.50190 91. RY*( 2) H 11 0.00006 2.17608 92. RY*( 3) H 11 0.00005 2.16886 93. RY*( 4) H 11 0.00000 2.75924 94. RY*( 1) C 12 0.00303 0.69877 95. RY*( 2) C 12 0.00297 0.69449 96. RY*( 3) C 12 0.00116 0.91412 97. RY*( 4) C 12 0.00027 0.85776 98. RY*( 5) C 12 0.00003 1.92773 99. RY*( 6) C 12 0.00002 2.02592 100. RY*( 7) C 12 0.00001 2.11920 101. RY*( 8) C 12 0.00001 1.96108 102. RY*( 9) C 12 0.00001 2.14770 103. RY*( 10) C 12 0.00000 3.86104 104. RY*( 1) H 13 0.00058 0.47412 105. RY*( 2) H 13 0.00005 2.17192 106. RY*( 3) H 13 0.00005 2.16501 107. RY*( 4) H 13 0.00000 2.76848 108. RY*( 1) H 14 0.00058 0.47840 109. RY*( 2) H 14 0.00005 2.16895 110. RY*( 3) H 14 0.00005 2.16808 111. RY*( 4) H 14 0.00000 2.76820 112. RY*( 1) H 15 0.00055 0.46943 113. RY*( 2) H 15 0.00005 2.17322 114. RY*( 3) H 15 0.00005 2.17108 115. RY*( 4) H 15 0.00000 2.77390 116. RY*( 1) H 16 0.00100 0.47099 117. RY*( 2) H 16 0.00008 2.13105 118. RY*( 3) H 16 0.00004 2.26076 119. RY*( 4) H 16 0.00001 2.76429 120. RY*( 1) H 17 0.00123 1.27847 121. RY*( 2) H 17 0.00081 1.83599 122. RY*( 3) H 17 0.00064 1.84174 123. RY*( 4) H 17 0.00001 2.71609 124. RY*( 1) O 18 0.00185 1.01095 125. RY*( 2) O 18 0.00125 0.92580 126. RY*( 3) O 18 0.00015 1.39466 127. RY*( 4) O 18 0.00006 1.01348 128. RY*( 5) O 18 0.00000 3.53803 129. RY*( 6) O 18 0.00001 2.20271 130. RY*( 7) O 18 0.00000 2.09142 131. RY*( 8) O 18 0.00001 1.86837 132. RY*( 9) O 18 0.00001 1.89745 133. RY*( 10) O 18 0.00000 2.13589 134. BD*( 1) N 1 - C 2 0.09001 0.01900 135. BD*( 1) N 1 - C 4 0.01840 0.07072 136. BD*( 1) N 1 - C 8 0.01906 0.07151 137. BD*( 1) N 1 - C 12 0.01703 0.07166 138. BD*( 1) C 2 - H 3 0.02208 0.27807 139. BD*( 1) C 2 - H 16 0.01893 0.26433 140. BD*( 1) C 2 - O 18 0.00724 0.14641 141. BD*( 1) C 4 - H 5 0.00647 0.29793 142. BD*( 1) C 4 - H 6 0.00457 0.28454 143. BD*( 1) C 4 - H 7 0.00475 0.28339 144. BD*( 1) C 8 - H 9 0.00504 0.27346 145. BD*( 1) C 8 - H 10 0.00477 0.28046 146. BD*( 1) C 8 - H 11 0.00662 0.28329 147. BD*( 1) C 12 - H 13 0.00514 0.27585 148. BD*( 1) C 12 - H 14 0.00520 0.27728 149. BD*( 1) C 12 - H 15 0.00457 0.28036 150. BD*( 1) H 17 - O 18 0.00587 0.28898 ------------------------------- Total Lewis 49.69150 ( 99.3830%) Valence non-Lewis 0.24576 ( 0.4915%) Rydberg non-Lewis 0.06273 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|AC4610|22-Jan-201 3|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N(CH3)3(CH 2OH)]+ MOs||1,1|N,0,-0.40030609,-0.00985992,-0.00209463|C,0,0.90493835 ,0.57515621,0.60264582|H,0,0.82871875,1.65438297,0.4486054|C,0,-0.4645 3592,0.35888945,-1.46409832|H,0,0.43923175,-0.00359567,-1.9510391|H,0, -1.35021462,-0.10117443,-1.90237914|H,0,-0.52618726,1.44428788,-1.5498 8428|C,0,-0.40136784,-1.50738515,0.14121975|H,0,-0.34566407,-1.7644767 4,1.20030392|H,0,-1.32386745,-1.90219018,-0.28467658|H,0,0.45623107,-1 .90966084,-0.39601099|C,0,-1.5710402,0.58184894,0.73320439|H,0,-1.5212 4628,0.29068096,1.78323764|H,0,-1.53722856,1.66838595,0.64362874|H,0,- 2.49300693,0.20543923,0.2896223|H,0,0.87333089,0.34053676,1.67083968|H ,0,2.45739547,-0.59216806,0.46002032|O,0,2.00458544,0.08593937,-0.0594 2941||Version=EM64W-G09RevC.01|State=1-A|HF=-289.3947144|RMSD=6.050e-0 09|Dipole=-0.5783322,-0.3021468,0.5288433|Quadrupole=0.9189803,-0.3058 323,-0.6131479,-2.0697423,2.293409,-0.2427033|PG=C01 [X(C4H12N1O1)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 12:35:06 2013.