Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105900/Gau-27221.inp" -scrdir="/home/scan-user-1/run/105900/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27222. 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: ES64L-G09RevD.01 24-Apr-2013 13-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8808549.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ [N(CH3)3(CH2OH)]+ MO+NBO ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.57092 -0.57031 -0.74219 H -1.53632 -1.65814 -0.67115 H -2.49273 -0.20187 -0.29163 H -1.52201 -0.26137 -1.78718 C -0.46497 -0.38125 1.45848 H -0.52347 -1.46799 1.52817 H 0.43716 -0.02373 1.9521 H -1.35252 0.06963 1.90254 C 0.90502 -0.56594 -0.61126 H 0.87352 -0.31475 -1.67572 H 0.829 -1.64746 -0.47399 C -0.40121 1.50922 -0.1183 H -1.32384 1.89735 0.31334 H 0.4562 1.90322 0.42525 H -0.34524 1.78206 -1.1734 N -0.40012 0.00964 0.00221 O 2.0046 -0.08681 0.05829 H 2.45677 0.59974 -0.45047 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401214 1.509222 -0.118300 13 1 0 -1.323842 1.897349 0.313335 14 1 0 0.456202 1.903223 0.425249 15 1 0 -0.345235 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086811 0.058288 18 1 0 2.456767 0.599739 -0.450470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090694 0.000000 3 H 1.090181 1.783107 0.000000 4 H 1.090796 1.787928 1.783961 0.000000 5 C 2.470183 2.704355 2.684560 3.415552 0.000000 6 H 2.656599 2.428791 2.965250 3.666682 1.090542 7 H 3.404458 3.667065 3.694631 4.228125 1.088726 8 H 2.729799 3.105290 2.487600 3.708408 1.090057 9 C 2.479407 2.675192 3.432123 2.714049 2.488937 10 H 2.629085 2.936189 3.641447 2.398722 3.408692 11 H 2.644204 2.373549 3.627245 3.028696 2.648030 12 C 2.466151 3.409733 2.707829 2.678870 2.462557 13 H 2.695277 3.695381 2.477704 3.018525 2.690917 14 H 3.404482 4.225580 3.693448 3.673368 2.671133 15 H 2.687356 3.675037 3.053729 2.436622 3.408965 16 N 1.503743 2.127402 2.123701 2.129320 1.509209 17 O 3.695796 3.941992 4.512397 3.984125 2.854124 18 H 4.204328 4.592544 5.016510 4.284740 3.625324 6 7 8 9 10 6 H 0.000000 7 H 1.785618 0.000000 8 H 1.786548 1.792792 0.000000 9 C 2.726070 2.661526 3.437967 0.000000 10 H 3.680554 3.665544 4.231657 1.094151 0.000000 11 H 2.422811 2.945501 3.654489 1.092850 1.795071 12 C 3.404352 2.709124 2.657288 2.501112 2.716133 13 H 3.666324 3.078505 2.422176 3.448261 3.698395 14 H 3.679848 2.458612 2.969159 2.715245 3.083444 15 H 4.230022 3.693476 3.661751 2.718868 2.476750 16 N 2.127710 2.122315 2.126475 1.552752 2.131396 17 O 3.234096 2.459148 3.833535 1.373657 2.082808 18 H 4.131870 3.199983 4.508692 1.947451 2.200952 11 12 13 14 15 11 H 0.000000 12 C 3.406553 0.000000 13 H 4.221410 1.090043 0.000000 14 H 3.681709 1.088965 1.783568 0.000000 15 H 3.691834 1.091244 1.783634 1.792391 0.000000 16 N 2.117424 1.504420 2.124504 2.120830 2.127571 17 O 2.025092 2.892484 3.883361 2.548028 3.245224 18 H 2.774905 3.017541 4.069422 2.543268 3.125976 16 17 18 16 N 0.000000 17 O 2.407312 0.000000 18 H 2.952109 0.966766 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 -1.570920 -0.570309 -0.742191 2 1 0 -1.536322 -1.658137 -0.671150 3 1 0 -2.492734 -0.201872 -0.291626 4 1 0 -1.522014 -0.261369 -1.787179 5 6 0 -0.464971 -0.381253 1.458477 6 1 0 -0.523472 -1.467992 1.528169 7 1 0 0.437155 -0.023725 1.952102 8 1 0 -1.352518 0.069631 1.902536 9 6 0 0.905024 -0.565939 -0.611260 10 1 0 0.873522 -0.314748 -1.675721 11 1 0 0.829000 -1.647464 -0.473986 12 6 0 -0.401215 1.509222 -0.118300 13 1 0 -1.323843 1.897349 0.313335 14 1 0 0.456201 1.903223 0.425249 15 1 0 -0.345236 1.782059 -1.173402 16 7 0 -0.400121 0.009637 0.002211 17 8 0 2.004604 -0.086810 0.058288 18 1 0 2.456767 0.599740 -0.450470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528104 2.6803665 2.6737813 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 284.9060088907 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) = -289.394712108 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -- -19.35128 -14.63753 -10.47073 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73458 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02877 -0.02506 -0.01879 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00606 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29676 0.30074 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42197 0.43040 Alpha virt. eigenvalues -- 0.46484 0.53802 0.54792 0.56264 0.58439 Alpha virt. eigenvalues -- 0.59619 0.62400 0.64449 0.66461 0.66780 Alpha virt. eigenvalues -- 0.68398 0.69452 0.70824 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75662 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89918 0.99085 1.03817 1.06081 Alpha virt. eigenvalues -- 1.19252 1.26019 1.26828 1.27810 1.30638 Alpha virt. eigenvalues -- 1.31476 1.42943 1.43196 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60794 1.62971 1.63727 1.64976 1.65623 Alpha virt. eigenvalues -- 1.68968 1.69921 1.72328 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85773 1.86329 1.87874 1.89288 Alpha virt. eigenvalues -- 1.90825 1.91288 1.91726 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05321 2.11110 2.11930 2.14371 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23117 2.27105 2.39915 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45108 2.46126 2.47687 Alpha virt. eigenvalues -- 2.48939 2.50534 2.53000 2.63702 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73458 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76840 2.81845 2.97622 3.03965 3.04954 Alpha virt. eigenvalues -- 3.06834 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25583 3.28286 3.31124 3.33350 3.79755 Alpha virt. eigenvalues -- 3.98778 4.31199 4.33469 4.34013 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35128 -14.63753 -10.47073 -10.41272 -10.41095 1 1 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00261 2 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 3 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 4 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 5 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 6 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 7 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 8 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 9 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 10 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 11 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 12 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 13 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 14 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 15 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 16 2 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 17 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 18 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 19 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 20 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 21 3 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 22 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 23 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 24 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 25 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 26 4 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 27 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 28 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 29 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 30 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 31 5 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 32 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 33 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 34 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 35 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 36 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 37 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 38 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 39 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 40 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 41 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 42 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 43 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 44 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 45 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 46 6 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 47 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 48 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 49 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 50 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 51 7 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 -0.00002 0.00002 54 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 55 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 56 8 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 9 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 62 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 63 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 64 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 65 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 66 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 67 3PX -0.00092 0.00007 0.00155 -0.00163 -0.00001 68 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 69 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 70 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 71 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 72 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 73 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 74 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 75 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 76 10 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 77 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 78 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 79 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 80 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 81 11 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 82 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 83 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 84 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 85 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 86 12 C 1S 0.00001 0.00000 -0.00018 -0.00278 0.99298 87 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 88 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 89 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 90 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 91 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 92 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 93 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 94 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 95 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 96 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 97 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00880 98 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 99 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 100 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 101 13 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 102 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 103 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 104 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 105 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 106 14 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 107 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 108 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 109 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 110 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 111 15 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 112 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 113 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 114 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 115 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 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142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00002 0.00003 0.00000 0.00000 144 4XZ -0.00001 -0.00001 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 0.00023 0.00050 -0.00030 -0.00013 -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 0.00157 127 4ZZ -0.00016 0.00148 128 4XY 0.00000 0.00000 0.00106 129 4XZ 0.00000 0.00000 0.00000 0.00116 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 -0.04100 0.49913 133 2PX 0.00000 0.00000 0.62609 134 2PY 0.00000 0.00000 0.00000 0.69499 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70719 136 3S -0.03922 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18638 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21789 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22759 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00381 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00628 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 0.02282 0.01819 0.04578 0.02688 147 2S 0.00037 -0.00623 0.00451 0.01265 0.00731 148 3PX -0.00010 0.00122 0.00027 0.00318 0.00113 149 3PY -0.00028 0.00370 0.00289 -0.00035 0.00323 150 3PZ -0.00018 0.00233 0.00087 0.00302 -0.00005 136 137 138 139 140 136 3S 0.71556 137 3PX 0.00000 0.23316 138 3PY 0.00000 0.00000 0.28076 139 3PZ 0.00000 0.00000 0.00000 0.29370 140 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00541 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01749 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 0.01751 0.01396 0.04778 0.03426 -0.00158 147 2S -0.03457 0.00549 0.02245 0.01552 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00046 -0.00001 149 3PY 0.00240 0.00129 0.00034 0.00154 -0.00013 150 3PZ 0.00239 0.00013 0.00127 0.00119 -0.00004 141 142 143 144 145 141 4YY 0.00065 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00145 0.00220 0.00013 0.00038 0.00302 147 2S 0.00148 0.00206 0.00000 0.00005 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20485 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69367 3 2PX 0.64388 4 2PY 0.73561 5 2PZ 0.71564 6 3S 0.60570 7 3PX 0.20785 8 3PY 0.31520 9 3PZ 0.29032 10 4XX -0.00576 11 4YY -0.00675 12 4ZZ -0.00742 13 4XY 0.00633 14 4XZ 0.00900 15 4YZ 0.00425 16 2 H 1S 0.52561 17 2S 0.28174 18 3PX 0.00177 19 3PY 0.00810 20 3PZ 0.00205 21 3 H 1S 0.52452 22 2S 0.27957 23 3PX 0.00647 24 3PY 0.00264 25 3PZ 0.00280 26 4 H 1S 0.52618 27 2S 0.28458 28 3PX 0.00175 29 3PY 0.00247 30 3PZ 0.00767 31 5 C 1S 1.99208 32 2S 0.69437 33 2PX 0.77104 34 2PY 0.74966 35 2PZ 0.57223 36 3S 0.60790 37 3PX 0.35288 38 3PY 0.33195 39 3PZ 0.13135 40 4XX -0.00828 41 4YY -0.00688 42 4ZZ -0.00266 43 4XY 0.00425 44 4XZ 0.00745 45 4YZ 0.00547 46 6 H 1S 0.52651 47 2S 0.28606 48 3PX 0.00235 49 3PY 0.00799 50 3PZ 0.00154 51 7 H 1S 0.52186 52 2S 0.26507 53 3PX 0.00658 54 3PY 0.00267 55 3PZ 0.00296 56 8 H 1S 0.52614 57 2S 0.28513 58 3PX 0.00597 59 3PY 0.00305 60 3PZ 0.00285 61 9 C 1S 1.99218 62 2S 0.70328 63 2PX 0.56216 64 2PY 0.73517 65 2PZ 0.71026 66 3S 0.48662 67 3PX 0.09298 68 3PY 0.28124 69 3PZ 0.21847 70 4XX 0.00598 71 4YY -0.00311 72 4ZZ -0.00249 73 4XY 0.01438 74 4XZ 0.01649 75 4YZ 0.00625 76 10 H 1S 0.53552 77 2S 0.29272 78 3PX 0.00128 79 3PY 0.00209 80 3PZ 0.00806 81 11 H 1S 0.53482 82 2S 0.27939 83 3PX 0.00105 84 3PY 0.00820 85 3PZ 0.00182 86 12 C 1S 1.99207 87 2S 0.69352 88 2PX 0.76700 89 2PY 0.56681 90 2PZ 0.76083 91 3S 0.60599 92 3PX 0.36039 93 3PY 0.11928 94 3PZ 0.34303 95 4XX -0.00845 96 4YY -0.00104 97 4ZZ -0.00780 98 4XY 0.00619 99 4XZ 0.00561 100 4YZ 0.00516 101 13 H 1S 0.52475 102 2S 0.27898 103 3PX 0.00624 104 3PY 0.00250 105 3PZ 0.00313 106 14 H 1S 0.52468 107 2S 0.28120 108 3PX 0.00588 109 3PY 0.00248 110 3PZ 0.00369 111 15 H 1S 0.52685 112 2S 0.29059 113 3PX 0.00232 114 3PY 0.00205 115 3PZ 0.00746 116 16 N 1S 1.99181 117 2S 0.78157 118 2PX 0.82652 119 2PY 0.81906 120 2PZ 0.82319 121 3S 0.89036 122 3PX 0.41245 123 3PY 0.41522 124 3PZ 0.42257 125 4XX -0.00364 126 4YY -0.00226 127 4ZZ -0.00287 128 4XY 0.00954 129 4XZ 0.01029 130 4YZ 0.00914 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 0.92165 134 2PY 0.99815 135 2PZ 1.01385 136 3S 0.97697 137 3PX 0.50596 138 3PY 0.57493 139 3PZ 0.60566 140 4XX 0.00322 141 4YY -0.00688 142 4ZZ -0.00988 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00592 146 18 H 1S 0.48413 147 2S 0.12165 148 3PX 0.01145 149 3PY 0.01635 150 3PZ 0.01201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920460 0.389734 0.391297 0.389135 -0.043568 -0.002716 2 H 0.389734 0.501418 -0.023139 -0.023642 -0.003421 0.003255 3 H 0.391297 -0.023139 0.496947 -0.023207 -0.002438 -0.000519 4 H 0.389135 -0.023642 -0.023207 0.506255 0.003940 0.000042 5 C -0.043568 -0.003421 -0.002438 0.003940 4.938301 0.389065 6 H -0.002716 0.003255 -0.000519 0.000042 0.389065 0.506166 7 H 0.003707 0.000017 0.000007 -0.000182 0.389128 -0.021555 8 H -0.003288 -0.000321 0.003098 -0.000008 0.391116 -0.024011 9 C -0.035596 -0.002559 0.002800 -0.003343 -0.039815 -0.002216 10 H 0.000319 -0.000732 -0.000068 0.003942 0.004342 -0.000023 11 H -0.000498 0.004628 -0.000247 -0.000399 -0.004802 0.003716 12 C -0.042114 0.004072 -0.003455 -0.003091 -0.046623 0.003875 13 H -0.002642 0.000011 0.002950 -0.000388 -0.003362 0.000018 14 H 0.004100 -0.000187 -0.000054 0.000036 -0.002802 0.000042 15 H -0.003159 0.000003 -0.000343 0.003265 0.003936 -0.000202 16 N 0.232380 -0.029922 -0.027543 -0.029721 0.234245 -0.030269 17 O 0.002112 0.000045 -0.000081 0.000026 -0.004469 -0.000241 18 H -0.000083 0.000004 0.000003 -0.000013 0.000024 0.000003 7 8 9 10 11 12 1 C 0.003707 -0.003288 -0.035596 0.000319 -0.000498 -0.042114 2 H 0.000017 -0.000321 -0.002559 -0.000732 0.004628 0.004072 3 H 0.000007 0.003098 0.002800 -0.000068 -0.000247 -0.003455 4 H -0.000182 -0.000008 -0.003343 0.003942 -0.000399 -0.003091 5 C 0.389128 0.391116 -0.039815 0.004342 -0.004802 -0.046623 6 H -0.021555 -0.024011 -0.002216 -0.000023 0.003716 0.003875 7 H 0.473997 -0.022301 -0.005796 0.000336 -0.000239 -0.003009 8 H -0.022301 0.505072 0.003543 -0.000158 -0.000042 -0.003239 9 C -0.005796 0.003543 4.733997 0.386347 0.402648 -0.033153 10 H 0.000336 -0.000158 0.386347 0.556292 -0.033447 -0.005393 11 H -0.000239 -0.000042 0.402648 -0.033447 0.530530 0.004592 12 C -0.003009 -0.003239 -0.033153 -0.005393 0.004592 4.942843 13 H -0.000307 0.003393 0.003678 -0.000040 -0.000144 0.392156 14 H 0.003214 -0.000538 -0.003734 0.000186 0.000225 0.386634 15 H 0.000014 0.000049 -0.002095 0.003613 -0.000034 0.387536 16 N -0.028622 -0.029295 0.165890 -0.039503 -0.048963 0.225063 17 O 0.011011 0.000073 0.274753 -0.025109 -0.037696 -0.000086 18 H -0.000288 -0.000005 -0.025484 -0.011227 0.005453 0.001970 13 14 15 16 17 18 1 C -0.002642 0.004100 -0.003159 0.232380 0.002112 -0.000083 2 H 0.000011 -0.000187 0.000003 -0.029922 0.000045 0.000004 3 H 0.002950 -0.000054 -0.000343 -0.027543 -0.000081 0.000003 4 H -0.000388 0.000036 0.003265 -0.029721 0.000026 -0.000013 5 C -0.003362 -0.002802 0.003936 0.234245 -0.004469 0.000024 6 H 0.000018 0.000042 -0.000202 -0.030269 -0.000241 0.000003 7 H -0.000307 0.003214 0.000014 -0.028622 0.011011 -0.000288 8 H 0.003393 -0.000538 0.000049 -0.029295 0.000073 -0.000005 9 C 0.003678 -0.003734 -0.002095 0.165890 0.274753 -0.025484 10 H -0.000040 0.000186 0.003613 -0.039503 -0.025109 -0.011227 11 H -0.000144 0.000225 -0.000034 -0.048963 -0.037696 0.005453 12 C 0.392156 0.386634 0.387536 0.225063 -0.000086 0.001970 13 H 0.493665 -0.021881 -0.023186 -0.028510 0.000204 -0.000018 14 H -0.021881 0.498287 -0.023877 -0.032510 0.010584 0.000199 15 H -0.023186 -0.023877 0.514738 -0.030471 -0.000482 -0.000044 16 N -0.028510 -0.032510 -0.030471 6.962801 -0.062584 0.000485 17 O 0.000204 0.010584 -0.000482 -0.062584 8.022637 0.297587 18 H -0.000018 0.000199 -0.000044 0.000485 0.297587 0.377017 Mulliken charges: 1 1 C -0.199581 2 H 0.180735 3 H 0.183994 4 H 0.177351 5 C -0.202796 6 H 0.175568 7 H 0.200868 8 H 0.176862 9 C 0.180134 10 H 0.160325 11 H 0.174720 12 C -0.208578 13 H 0.184404 14 H 0.182077 15 H 0.170737 16 N -0.402951 17 O -0.488286 18 H 0.354416 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342499 5 C 0.350502 9 C 0.515179 12 C 0.328640 16 N -0.402951 17 O -0.133870 Electronic spatial extent (au): = 608.4772 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4718 Y= 0.7890 Z= -1.3313 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0466 ZZ= -30.4793 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2301 YY= -0.3987 ZZ= -0.8314 XY= 2.8311 XZ= -3.0405 YZ= -0.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8219 YYY= 1.2223 ZZZ= 0.5297 XYY= 1.6891 XXY= 7.7605 XXZ= -7.8321 XZZ= 0.7804 YZZ= -0.3533 YYZ= -0.6172 XYZ= -1.4757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2768 YYYY= -175.1750 ZZZZ= -176.0228 XXXY= 22.9252 XXXZ= -16.2003 YYYX= 1.3359 YYYZ= -0.9379 ZZZX= -1.9318 ZZZY= -3.3444 XXYY= -82.0790 XXZZ= -82.6880 YYZZ= -62.5985 XXYZ= 1.0212 YYXZ= -1.2731 ZZXY= 1.6001 N-N= 2.849060088907D+02 E-N=-1.231898183869D+03 KE= 2.866402022011D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351282 29.027824 2 O -14.637528 21.960083 3 O -10.470735 15.888912 4 O -10.412718 15.883935 5 O -10.410947 15.883880 6 O -10.404200 15.883933 7 O -1.244039 2.353991 8 O -1.175409 1.984485 9 O -0.924913 1.422264 10 O -0.919505 1.421138 11 O -0.903888 1.626851 12 O -0.803288 1.580083 13 O -0.734583 1.536181 14 O -0.708028 1.244300 15 O -0.697222 1.266515 16 O -0.669462 1.337275 17 O -0.635627 1.333427 18 O -0.603438 1.142085 19 O -0.594832 1.252693 20 O -0.583681 1.358559 21 O -0.577590 1.185323 22 O -0.574780 1.227290 23 O -0.572423 1.230789 24 O -0.529291 2.014104 25 O -0.487619 2.274179 26 V -0.124592 1.110249 27 V -0.097229 1.335735 28 V -0.068009 1.404462 29 V -0.064444 1.357803 30 V -0.061558 1.746114 31 V -0.050446 1.449197 32 V -0.028773 1.350591 33 V -0.025063 1.388126 34 V -0.018793 1.511955 35 V -0.011955 1.090744 36 V 0.000223 1.312589 37 V 0.006055 1.112443 38 V 0.010622 1.308484 39 V 0.023070 1.305992 40 V 0.037360 1.154737 41 V 0.046712 1.134369 42 V 0.074870 1.979506 43 V 0.290500 1.712134 44 V 0.296764 1.832599 45 V 0.300736 1.836811 46 V 0.313371 1.716691 47 V 0.332286 2.453607 48 V 0.372714 2.480428 49 V 0.421966 1.879958 50 V 0.430403 1.804119 51 V 0.464838 1.872786 52 V 0.538021 2.608985 53 V 0.547916 2.597147 54 V 0.562639 2.770781 55 V 0.584391 2.220014 56 V 0.596190 2.353827 57 V 0.624003 2.256411 58 V 0.644490 2.400570 59 V 0.664611 2.330484 60 V 0.667801 2.386233 61 V 0.683980 2.185665 62 V 0.694516 2.309399 63 V 0.708236 2.312205 64 V 0.722087 2.207886 65 V 0.731614 2.517959 66 V 0.740131 2.492820 67 V 0.742178 2.439948 68 V 0.756622 2.544439 69 V 0.775130 2.530944 70 V 0.780947 2.531576 71 V 0.833751 2.829750 72 V 0.899185 3.144137 73 V 0.990850 2.653942 74 V 1.038166 2.401630 75 V 1.060806 2.419702 76 V 1.192519 2.555464 77 V 1.260188 2.474303 78 V 1.268276 2.487863 79 V 1.278096 2.571018 80 V 1.306382 2.569867 81 V 1.314757 2.586211 82 V 1.429429 2.724097 83 V 1.431962 2.726647 84 V 1.551802 3.181664 85 V 1.602231 3.023771 86 V 1.607939 3.089062 87 V 1.629714 3.177744 88 V 1.637268 3.129189 89 V 1.649757 3.207969 90 V 1.656226 2.979777 91 V 1.689675 3.239919 92 V 1.699206 3.456550 93 V 1.723275 3.259623 94 V 1.824012 2.908666 95 V 1.825235 3.008261 96 V 1.836834 2.911565 97 V 1.857726 3.312379 98 V 1.863294 3.238951 99 V 1.878739 3.248311 100 V 1.892883 3.427260 101 V 1.908248 3.285268 102 V 1.912884 3.223333 103 V 1.917259 3.301200 104 V 1.931486 3.177063 105 V 1.935024 3.318156 106 V 2.053211 3.507316 107 V 2.111098 3.442157 108 V 2.119300 3.458604 109 V 2.143708 3.476891 110 V 2.204332 3.393135 111 V 2.224197 3.407291 112 V 2.231173 3.433791 113 V 2.271048 3.528750 114 V 2.399151 3.662465 115 V 2.406565 3.749779 116 V 2.417564 3.647228 117 V 2.448438 3.594012 118 V 2.451083 3.622890 119 V 2.461259 3.715230 120 V 2.476870 3.640639 121 V 2.489388 3.754376 122 V 2.505345 3.879320 123 V 2.529996 3.877170 124 V 2.637025 4.286731 125 V 2.669091 3.798153 126 V 2.684658 3.958236 127 V 2.702007 3.959831 128 V 2.734582 4.104591 129 V 2.744379 4.158759 130 V 2.747808 4.175909 131 V 2.768396 4.278281 132 V 2.818450 4.288187 133 V 2.976221 4.922308 134 V 3.039650 4.970688 135 V 3.049544 4.958296 136 V 3.068337 5.016072 137 V 3.210178 5.058755 138 V 3.221867 5.096900 139 V 3.223536 5.208375 140 V 3.238827 5.190707 141 V 3.255832 5.142501 142 V 3.282859 5.637011 143 V 3.311238 5.197527 144 V 3.333503 5.347040 145 V 3.797555 9.892160 146 V 3.987782 10.414615 147 V 4.311987 10.166151 148 V 4.334694 10.116038 149 V 4.340130 10.137312 150 V 4.347385 10.183492 Total kinetic energy from orbitals= 2.866402022011D+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)]+ MO+NBO Storage needed: 68640 in NPA, 90789 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28950 2 C 1 S Val( 2S) 1.11155 -0.47375 3 C 1 S Ryd( 3S) 0.00117 1.11089 4 C 1 S Ryd( 4S) 0.00002 4.13715 5 C 1 px Val( 2p) 0.98839 -0.27739 6 C 1 px Ryd( 3p) 0.00304 0.45116 7 C 1 py Val( 2p) 1.21393 -0.29486 8 C 1 py Ryd( 3p) 0.00308 0.50591 9 C 1 pz Val( 2p) 1.16469 -0.29069 10 C 1 pz Ryd( 3p) 0.00309 0.49407 11 C 1 dxy Ryd( 3d) 0.00062 1.99413 12 C 1 dxz Ryd( 3d) 0.00087 2.06681 13 C 1 dyz Ryd( 3d) 0.00047 1.98528 14 C 1 dx2y2 Ryd( 3d) 0.00095 2.24658 15 C 1 dz2 Ryd( 3d) 0.00083 2.24762 16 H 2 S Val( 1S) 0.73009 -0.09188 17 H 2 S Ryd( 2S) 0.00058 0.47974 18 H 2 px Ryd( 2p) 0.00006 2.12315 19 H 2 py Ryd( 2p) 0.00039 2.83040 20 H 2 pz Ryd( 2p) 0.00005 2.15546 21 H 3 S Val( 1S) 0.72511 -0.08819 22 H 3 S Ryd( 2S) 0.00055 0.47397 23 H 3 px Ryd( 2p) 0.00033 2.62538 24 H 3 py Ryd( 2p) 0.00008 2.23355 25 H 3 pz Ryd( 2p) 0.00009 2.25988 26 H 4 S Val( 1S) 0.73251 -0.09409 27 H 4 S Ryd( 2S) 0.00058 0.47720 28 H 4 px Ryd( 2p) 0.00006 2.12764 29 H 4 py Ryd( 2p) 0.00007 2.20473 30 H 4 pz Ryd( 2p) 0.00038 2.77508 31 C 5 S Cor( 1S) 1.99946 -10.28105 32 C 5 S Val( 2S) 1.11563 -0.46697 33 C 5 S Ryd( 3S) 0.00133 1.11951 34 C 5 S Ryd( 4S) 0.00002 4.14323 35 C 5 px Val( 2p) 1.29233 -0.29196 36 C 5 px Ryd( 3p) 0.00333 0.53699 37 C 5 py Val( 2p) 1.25123 -0.28973 38 C 5 py Ryd( 3p) 0.00318 0.52482 39 C 5 pz Val( 2p) 0.81776 -0.25643 40 C 5 pz Ryd( 3p) 0.00343 0.41672 41 C 5 dxy Ryd( 3d) 0.00050 2.08108 42 C 5 dxz Ryd( 3d) 0.00057 2.13963 43 C 5 dyz Ryd( 3d) 0.00047 1.94874 44 C 5 dx2y2 Ryd( 3d) 0.00085 2.29399 45 C 5 dz2 Ryd( 3d) 0.00133 2.11048 46 H 6 S Val( 1S) 0.73333 -0.08688 47 H 6 S Ryd( 2S) 0.00050 0.48620 48 H 6 px Ryd( 2p) 0.00006 2.18254 49 H 6 py Ryd( 2p) 0.00038 2.83596 50 H 6 pz Ryd( 2p) 0.00006 2.11118 51 H 7 S Val( 1S) 0.71597 -0.06909 52 H 7 S Ryd( 2S) 0.00104 0.50178 53 H 7 px Ryd( 2p) 0.00030 2.63791 54 H 7 py Ryd( 2p) 0.00007 2.25296 55 H 7 pz Ryd( 2p) 0.00015 2.27306 56 H 8 S Val( 1S) 0.73254 -0.08632 57 H 8 S Ryd( 2S) 0.00050 0.48130 58 H 8 px Ryd( 2p) 0.00026 2.61523 59 H 8 py Ryd( 2p) 0.00010 2.27794 60 H 8 pz Ryd( 2p) 0.00014 2.23357 61 C 9 S Cor( 1S) 1.99939 -10.36052 62 C 9 S Val( 2S) 1.01815 -0.45914 63 C 9 S Ryd( 3S) 0.00457 1.04922 64 C 9 S Ryd( 4S) 0.00008 4.14404 65 C 9 px Val( 2p) 0.67557 -0.26022 66 C 9 px Ryd( 3p) 0.00604 0.44328 67 C 9 py Val( 2p) 1.12714 -0.30090 68 C 9 py Ryd( 3p) 0.00345 0.54277 69 C 9 pz Val( 2p) 1.06433 -0.28893 70 C 9 pz Ryd( 3p) 0.00471 0.56283 71 C 9 dxy Ryd( 3d) 0.00161 1.95398 72 C 9 dxz Ryd( 3d) 0.00176 2.00703 73 C 9 dyz Ryd( 3d) 0.00088 1.94003 74 C 9 dx2y2 Ryd( 3d) 0.00228 2.17284 75 C 9 dz2 Ryd( 3d) 0.00159 2.26631 76 H 10 S Val( 1S) 0.76102 -0.11531 77 H 10 S Ryd( 2S) 0.00098 0.45766 78 H 10 px Ryd( 2p) 0.00006 2.15291 79 H 10 py Ryd( 2p) 0.00007 2.23039 80 H 10 pz Ryd( 2p) 0.00045 2.79280 81 H 11 S Val( 1S) 0.74921 -0.09725 82 H 11 S Ryd( 2S) 0.00120 0.46587 83 H 11 px Ryd( 2p) 0.00004 2.15520 84 H 11 py Ryd( 2p) 0.00047 2.81684 85 H 11 pz Ryd( 2p) 0.00006 2.24690 86 C 12 S Cor( 1S) 1.99946 -10.28746 87 C 12 S Val( 2S) 1.11200 -0.47225 88 C 12 S Ryd( 3S) 0.00128 1.10864 89 C 12 S Ryd( 4S) 0.00002 4.13890 90 C 12 px Val( 2p) 1.29134 -0.30019 91 C 12 px Ryd( 3p) 0.00357 0.52140 92 C 12 py Val( 2p) 0.79544 -0.26067 93 C 12 py Ryd( 3p) 0.00344 0.39874 94 C 12 pz Val( 2p) 1.28039 -0.29831 95 C 12 pz Ryd( 3p) 0.00314 0.52805 96 C 12 dxy Ryd( 3d) 0.00045 2.04564 97 C 12 dxz Ryd( 3d) 0.00062 2.15903 98 C 12 dyz Ryd( 3d) 0.00038 1.98062 99 C 12 dx2y2 Ryd( 3d) 0.00129 2.13316 100 C 12 dz2 Ryd( 3d) 0.00100 2.22478 101 H 13 S Val( 1S) 0.72688 -0.08817 102 H 13 S Ryd( 2S) 0.00050 0.47605 103 H 13 px Ryd( 2p) 0.00027 2.64461 104 H 13 py Ryd( 2p) 0.00012 2.19495 105 H 13 pz Ryd( 2p) 0.00010 2.27718 106 H 14 S Val( 1S) 0.72712 -0.08704 107 H 14 S Ryd( 2S) 0.00139 0.48943 108 H 14 px Ryd( 2p) 0.00025 2.58337 109 H 14 py Ryd( 2p) 0.00013 2.20089 110 H 14 pz Ryd( 2p) 0.00014 2.33827 111 H 15 S Val( 1S) 0.73692 -0.09746 112 H 15 S Ryd( 2S) 0.00053 0.47596 113 H 15 px Ryd( 2p) 0.00006 2.16944 114 H 15 py Ryd( 2p) 0.00010 2.14515 115 H 15 pz Ryd( 2p) 0.00035 2.78397 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27219 -0.81621 118 N 16 S Ryd( 3S) 0.00100 1.51662 119 N 16 S Ryd( 4S) 0.00003 3.90279 120 N 16 px Val( 2p) 1.35128 -0.49132 121 N 16 px Ryd( 3p) 0.00048 0.78589 122 N 16 py Val( 2p) 1.34180 -0.48966 123 N 16 py Ryd( 3p) 0.00061 0.80144 124 N 16 pz Val( 2p) 1.34970 -0.48996 125 N 16 pz Ryd( 3p) 0.00060 0.80493 126 N 16 dxy Ryd( 3d) 0.00082 1.89619 127 N 16 dxz Ryd( 3d) 0.00094 1.95971 128 N 16 dyz Ryd( 3d) 0.00078 1.84063 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.09187 130 N 16 dz2 Ryd( 3d) 0.00095 2.08534 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66984 -1.07332 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52345 135 O 17 px Val( 2p) 1.58248 -0.48111 136 O 17 px Ryd( 3p) 0.00198 0.91814 137 O 17 py Val( 2p) 1.70576 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95892 139 O 17 pz Val( 2p) 1.75515 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92653 141 O 17 dxy Ryd( 3d) 0.00080 2.19799 142 O 17 dxz Ryd( 3d) 0.00132 2.18988 143 O 17 dyz Ryd( 3d) 0.00152 2.16328 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00773 145 O 17 dz2 Ryd( 3d) 0.00203 1.86994 146 H 18 S Val( 1S) 0.47551 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32538 149 H 18 py Ryd( 2p) 0.00100 2.51137 150 H 18 pz Ryd( 2p) 0.00091 2.40299 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49217 1.99946 4.47857 0.01414 6.49217 H 2 0.26883 0.00000 0.73009 0.00108 0.73117 H 3 0.27384 0.00000 0.72511 0.00105 0.72616 H 4 0.26641 0.00000 0.73251 0.00109 0.73359 C 5 -0.49142 1.99946 4.47694 0.01502 6.49142 H 6 0.26566 0.00000 0.73333 0.00101 0.73434 H 7 0.28247 0.00000 0.71597 0.00156 0.71753 H 8 0.26646 0.00000 0.73254 0.00100 0.73354 C 9 0.08846 1.99939 3.88520 0.02695 5.91154 H 10 0.23743 0.00000 0.76102 0.00156 0.76257 H 11 0.24903 0.00000 0.74921 0.00177 0.75097 C 12 -0.49382 1.99946 4.47918 0.01518 6.49382 H 13 0.27212 0.00000 0.72688 0.00099 0.72788 H 14 0.27098 0.00000 0.72712 0.00190 0.72902 H 15 0.26205 0.00000 0.73692 0.00104 0.73795 N 16 -0.32159 1.99949 5.31497 0.00714 7.32159 O 17 -0.72547 1.99981 6.71323 0.01243 8.72547 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * 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( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 10 1S( 0.76) H 11 1S( 0.75) 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( 0.74) 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 49.69154 0.30846 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69448 ( 99.196% of 38) ================== ============================ Total Lewis 49.69154 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24571 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30846 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99060) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0444 0.0224 0.8542 -0.0047 -0.0632 0.0135 0.0052 -0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0004 2. (1.99028) BD ( 1) C 1 - H 3 ( 63.69%) 0.7981* C 1 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 0.2989 -0.0156 0.3649 -0.0193 -0.0122 -0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0070 3. (1.99083) BD ( 1) C 1 - H 4 ( 63.35%) 0.7959* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0559 0.0227 -0.2504 0.0140 0.8186 -0.0009 -0.0015 0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0046 -0.0224 4. (1.98455) BD ( 1) C 1 - N 16 ( 34.07%) 0.5837* C 1 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0276 -0.3415 -0.0153 -0.4367 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 ( 65.93%) 0.8119* N 16 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 0.3322 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 5. (1.99083) BD ( 1) C 5 - H 6 ( 63.30%) 0.7956* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0470 0.0007 0.8561 -0.0075 -0.0377 -0.0261 -0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0222 0.0056 6. (1.99057) BD ( 1) C 5 - H 7 ( 64.22%) 0.8014* C 5 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7100 -0.0135 0.2882 -0.0126 0.3777 0.0170 0.0122 0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0058 -0.0124 7. (1.99048) BD ( 1) C 5 - H 8 ( 63.32%) 0.7958* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.7010 0.0109 0.3613 -0.0128 0.3349 0.0201 -0.0150 -0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 8. (1.98442) BD ( 1) C 5 - N 16 ( 33.59%) 0.5796* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0365 -0.0001 0.2285 0.0106 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0364 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0386 -0.0008 -0.2252 0.0001 0.8327 0.0007 0.0007 -0.0020 -0.0075 -0.0009 0.0157 9. (1.99024) BD ( 1) C 9 - H 10 ( 62.33%) 0.7895* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.0075 -0.0157 -0.2169 0.0248 0.8179 -0.0093 0.0006 -0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0029 -0.0233 10. (1.98441) BD ( 1) C 9 - H 11 ( 62.92%) 0.7932* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0357 -0.0295 0.8386 -0.0147 -0.1204 0.0167 -0.0051 0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0017 11. (1.98195) BD ( 1) C 9 - N 16 ( 32.72%) 0.5720* C 9 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3674 0.0077 0.3818 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.7401 -0.0032 -0.3144 0.0015 -0.3439 0.0026 -0.0092 -0.0106 0.0043 0.0088 -0.0045 12. (1.99697) BD ( 1) C 9 - O 17 ( 33.90%) 0.5822* C 9 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.6916 0.0486 0.3344 0.0029 0.4091 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 17 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 -0.2696 -0.0071 -0.4224 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 13. (1.99046) BD ( 1) C 12 - H 13 ( 63.61%) 0.7976* C 12 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.7303 0.0137 0.2888 0.0205 0.3423 -0.0085 -0.0085 -0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 14. (1.99098) BD ( 1) C 12 - H 14 ( 63.67%) 0.7979* C 12 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6807 -0.0126 0.2968 0.0201 0.4260 -0.0081 0.0081 0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0108 -0.0111 15. (1.99112) BD ( 1) C 12 - H 15 ( 63.13%) 0.7945* C 12 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0480 0.0027 -0.1979 -0.0241 0.8342 -0.0119 -0.0002 0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0095 -0.0209 16. (1.98524) BD ( 1) C 12 - N 16 ( 34.06%) 0.5836* C 12 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 0.0007 -0.0008 -0.8856 -0.0377 0.0675 0.0033 -0.0002 -0.0002 -0.0051 -0.0345 -0.0199 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0013 -0.0005 0.8600 0.0020 -0.0728 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4311 0.0283 0.6321 0.0164 -0.4379 0.0092 0.0049 -0.0036 -0.0224 -0.0099 0.0100 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0325 0.0223 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 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 20. (1.99939) CR ( 1) C 9 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 21. (1.99946) CR ( 1) C 12 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. (1.99949) 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. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.2783 0.0037 -0.2501 0.0063 0.6358 -0.0069 0.0111 -0.0136 0.0122 0.0016 -0.0168 25. (1.90254) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0361 0.0072 -0.0006 -0.5567 0.0087 0.6808 -0.0085 0.4731 -0.0063 -0.0147 0.0096 -0.0155 0.0019 -0.0251 26. (0.00303) RY*( 1) C 1 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0190 0.0006 0.0014 0.0096 -0.0168 -0.7660 0.0127 0.5569 -0.1499 0.1091 -0.0587 0.1397 0.2119 27. (0.00297) RY*( 2) C 1 s( 0.59%)p99.99( 89.70%)d16.49( 9.71%) 0.0000 0.0009 0.0767 0.0020 0.0184 0.5574 -0.0083 -0.4448 -0.0118 -0.6228 -0.0579 -0.0767 -0.0702 0.2288 -0.1749 28. (0.00116) RY*( 3) C 1 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0312 -0.5257 0.0182 -0.1793 0.0227 -0.2582 0.0807 0.0904 0.0660 0.0329 -0.0085 29. (0.00027) RY*( 4) C 1 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1984 -0.0261 0.5883 -0.0135 0.3098 -0.0176 0.3966 0.0902 0.1095 0.0455 0.0956 -0.0439 30. (0.00003) RY*( 5) C 1 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 31. (0.00002) RY*( 6) C 1 s( 2.05%)p 1.16( 2.38%)d46.61( 95.57%) 32. (0.00001) RY*( 7) C 1 s( 2.20%)p 0.13( 0.28%)d44.35( 97.52%) 33. (0.00001) RY*( 8) C 1 s( 1.73%)p 1.12( 1.94%)d55.57( 96.33%) 34. (0.00001) RY*( 9) C 1 s( 0.02%)p99.99( 6.82%)d99.99( 93.16%) 35. (0.00000) RY*(10) C 1 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 36. (0.00058) RY*( 1) H 2 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0326 0.0075 37. (0.00005) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.22%)p99.99( 99.78%) 40. (0.00055) RY*( 1) H 3 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0217 0.0297 41. (0.00005) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 42. (0.00005) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 43. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 44. (0.00058) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0300 0.0148 -0.0315 45. (0.00005) RY*( 2) H 4 s( 0.05%)p99.99( 99.95%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00336) RY*( 1) C 5 s( 0.32%)p99.99( 92.26%)d23.55( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 -0.0169 -0.8250 0.0124 0.4481 -0.0033 0.2018 0.0132 0.2306 -0.1146 -0.0742 -0.0474 49. (0.00310) RY*( 2) C 5 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0121 0.0010 -0.0119 -0.4850 -0.0173 -0.7891 -0.0059 -0.2243 -0.0078 0.1535 0.1973 0.1258 0.1135 50. (0.00163) RY*( 3) C 5 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0634 0.0115 -0.2112 -0.0448 0.6371 -0.0064 -0.0789 -0.0266 0.0283 0.1060 51. (0.00031) RY*( 4) C 5 s( 42.39%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6265 0.1764 -0.0051 0.0177 -0.0080 0.2009 0.0317 -0.6748 0.0274 0.0829 -0.1172 -0.0615 0.2319 52. (0.00004) RY*( 5) C 5 s( 8.50%)p 0.39( 3.28%)d10.38( 88.21%) 53. (0.00002) RY*( 6) C 5 s( 0.75%)p 8.86( 6.64%)d99.99( 92.61%) 54. (0.00002) RY*( 7) C 5 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 55. (0.00001) RY*( 8) C 5 s( 2.73%)p 0.81( 2.21%)d34.80( 95.05%) 56. (0.00001) RY*( 9) C 5 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 57. (0.00000) RY*(10) C 5 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 58. (0.00051) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0198 59. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 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. (0.00105) RY*( 1) H 7 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0048 0.0831 63. (0.00007) RY*( 2) H 7 s( 1.14%)p87.03( 98.86%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 66. (0.00050) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0074 0.0173 67. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.18%)p99.99( 99.82%) 70. (0.00541) RY*( 1) C 9 s( 2.24%)p33.37( 74.79%)d10.25( 22.97%) 0.0000 -0.0277 0.1316 0.0658 -0.0463 0.6735 0.0043 -0.2949 0.0172 0.4525 0.2091 0.0240 0.1592 -0.3336 0.2209 71. (0.00513) RY*( 2) C 9 s( 31.43%)p 1.61( 50.66%)d 0.57( 17.91%) 0.0000 0.0113 0.5603 -0.0152 0.0094 0.0978 0.0433 0.0202 0.0259 -0.7028 0.1192 0.1327 0.1411 -0.3456 0.0891 72. (0.00280) RY*( 3) C 9 s( 5.81%)p14.27( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 0.0149 -0.4119 -0.0186 -0.8091 0.0344 0.0513 0.0776 0.0861 -0.0366 0.2218 0.2222 73. (0.00163) RY*( 4) C 9 s( 12.76%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0062 0.3529 -0.0550 0.0130 -0.0503 -0.0032 0.3031 0.0175 0.2666 -0.5559 0.3863 0.0021 0.1196 0.4836 74. (0.00103) RY*( 5) C 9 s( 39.49%)p 0.12( 4.86%)d 1.41( 55.65%) 0.0000 0.0065 0.6234 0.0785 0.0397 0.0924 0.0122 0.0576 0.0142 0.1867 -0.1333 -0.6020 -0.1301 0.2506 -0.3108 75. (0.00064) RY*( 6) C 9 s( 0.91%)p46.99( 42.63%)d62.24( 56.46%) 0.0000 0.0228 0.0678 -0.0629 0.0297 -0.5447 0.0076 0.2128 0.0116 0.2885 0.2139 -0.3429 0.0709 -0.5756 0.2548 76. (0.00011) RY*( 7) C 9 s( 35.49%)p 0.37( 13.23%)d 1.44( 51.28%) 0.0000 0.0053 0.2257 0.5513 -0.0157 -0.2230 -0.0013 0.1244 -0.0101 0.2584 0.2712 0.4803 0.1826 0.0038 -0.4185 77. (0.00002) RY*( 8) C 9 s( 1.34%)p 7.58( 10.18%)d65.82( 88.47%) 78. (0.00001) RY*( 9) C 9 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 79. (0.00000) RY*(10) C 9 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.07%) 80. (0.00100) RY*( 1) H 10 s( 98.26%)p 0.02( 1.74%) -0.0011 0.9913 0.0888 0.0324 -0.0917 81. (0.00008) RY*( 2) H 10 s( 0.18%)p99.99( 99.82%) 82. (0.00004) RY*( 3) H 10 s( 1.12%)p88.00( 98.88%) 83. (0.00001) RY*( 4) H 10 s( 0.49%)p99.99( 99.51%) 84. (0.00124) RY*( 1) H 11 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1156 0.0925 85. (0.00006) RY*( 2) H 11 s( 0.22%)p99.99( 99.78%) 86. (0.00003) RY*( 3) H 11 s( 1.48%)p66.68( 98.52%) 87. (0.00001) RY*( 4) H 11 s( 0.73%)p99.99( 99.27%) 88. (0.00365) RY*( 1) C 12 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 -0.0199 -0.8392 -0.0090 0.1894 0.0114 0.4347 0.2227 0.0415 -0.1142 0.0119 0.0498 89. (0.00305) RY*( 2) C 12 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 0.0096 0.4483 0.0010 0.0696 0.0177 0.8336 -0.1453 -0.0404 -0.2596 -0.0162 0.0917 90. (0.00152) RY*( 3) C 12 s( 50.78%)p 0.93( 47.37%)d 0.04( 1.84%) 0.0000 -0.0069 0.7126 0.0045 0.0035 0.1055 -0.0475 0.6681 0.0026 -0.1182 -0.0814 -0.0176 0.0354 -0.0568 -0.0838 91. (0.00035) RY*( 4) C 12 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 -0.0034 -0.0317 0.0316 -0.6792 -0.0023 0.0812 0.1408 0.0294 -0.0514 -0.2500 -0.0980 92. (0.00005) RY*( 5) C 12 s( 3.32%)p 2.49( 8.29%)d26.61( 88.39%) 93. (0.00002) RY*( 6) C 12 s( 1.86%)p 4.24( 7.88%)d48.55( 90.26%) 94. (0.00001) RY*( 7) C 12 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 95. (0.00001) RY*( 8) C 12 s( 2.07%)p 1.67( 3.45%)d45.66( 94.48%) 96. (0.00002) RY*( 9) C 12 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 97. (0.00000) RY*(10) C 12 s( 82.54%)p 0.03( 2.22%)d 0.18( 15.24%) 98. (0.00050) RY*( 1) H 13 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0362 0.0182 0.0162 99. (0.00005) RY*( 2) H 13 s( 0.01%)p 1.00( 99.99%) 100. (0.00006) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00140) RY*( 1) H 14 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0841 0.0091 103. (0.00006) RY*( 2) H 14 s( 0.77%)p99.99( 99.23%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.16%)p99.99( 99.84%) 106. (0.00053) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0008 0.0154 -0.0349 107. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00128) RY*( 1) N 16 s( 52.81%)p 0.85( 44.93%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0537 -0.0052 0.1562 0.0035 0.3965 0.0027 0.5174 -0.0037 -0.0705 0.1032 0.0826 -0.0082 111. (0.00087) RY*( 2) N 16 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4313 0.0678 -0.0070 -0.5721 0.0011 -0.5297 -0.0013 -0.0679 0.0307 -0.4096 0.0793 -0.1309 0.0693 112. (0.00068) RY*( 3) N 16 s( 5.73%)p 0.82( 4.67%)d15.65( 89.60%) 0.0000 0.0004 0.2374 0.0297 -0.0027 -0.1703 0.0010 -0.0527 -0.0031 -0.1222 -0.7457 0.4750 -0.3061 0.0444 0.1365 113. (0.00065) RY*( 4) N 16 s( 0.84%)p 0.51( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0880 0.0264 -0.0023 0.0345 -0.0059 0.0514 -0.0054 -0.0203 0.2053 -0.2177 -0.9083 -0.0081 -0.2696 114. (0.00058) RY*( 5) N 16 s( 7.89%)p 0.76( 6.01%)d10.91( 86.09%) 0.0000 0.0014 0.2778 0.0422 0.0161 0.0779 0.0032 -0.1067 -0.0083 -0.2058 0.5679 0.5036 -0.1133 -0.1072 0.5104 115. (0.00055) RY*( 6) N 16 s( 1.27%)p 4.23( 5.38%)d73.41( 93.35%) 0.0000 0.0005 0.1127 0.0026 0.0064 0.0510 -0.0152 -0.2036 0.0097 0.0969 0.0758 0.3992 0.1178 -0.5798 -0.6467 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.01( 6.18%)d29.53( 90.74%) 0.0000 0.0007 0.1451 0.0984 0.0043 -0.0760 0.0115 -0.1863 0.0139 -0.1449 0.1852 0.2530 0.1117 0.7761 -0.4409 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.90( 80.09%)d 1.21( 10.92%) 0.0000 0.0019 0.2936 0.0613 -0.0040 0.1165 -0.0042 0.4052 0.0028 -0.7893 -0.0548 -0.1931 0.1574 -0.1379 -0.1584 118. (0.00020) RY*( 9) N 16 s( 2.55%)p35.07( 89.42%)d 3.15( 8.03%) 0.0000 0.0044 0.1594 0.0087 -0.0051 0.7670 0.0009 -0.5488 -0.0029 -0.0681 -0.1860 -0.1982 0.0009 0.0459 0.0656 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.35( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1715 -0.0314 -0.0034 -0.2210 0.0050 0.7559 -0.0021 -0.5219 -0.1673 0.0844 0.0010 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.28%)p10.55( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2875 -0.0098 0.0043 0.6001 -0.0071 -0.3397 -0.0077 -0.6306 0.0268 0.1279 0.0664 -0.1007 0.1112 122. (0.00015) RY*( 3) O 17 s( 74.89%)p 0.26( 19.26%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 0.0025 0.1201 0.0000 0.0833 -0.0132 0.4136 -0.0758 0.0225 -0.0384 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.05%)p16.82( 84.93%)d 1.98( 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( 1.33%)p 2.07( 2.76%)d71.84( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.19( 6.59%)d44.15( 91.34%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p 1.00( 4.38%)d21.83( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.87( 89.74%) 129. (0.00000) RY*(10) O 17 s( 0.05%)p20.06( 0.91%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 -0.3945 0.5402 0.0652 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4659 0.1713 -0.4221 -0.7585 132. (0.00064) RY*( 3) H 18 s( 20.00%)p 4.00( 80.00%) 0.0038 0.4472 0.7078 -0.1591 0.5231 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00521) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0444 -0.0224 -0.8542 0.0047 0.0632 -0.0135 -0.0052 0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0004 135. (0.00457) BD*( 1) C 1 - H 3 ( 36.31%) 0.6025* C 1 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 -0.2989 0.0156 -0.3649 0.0193 0.0122 0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0070 136. (0.00514) BD*( 1) C 1 - H 4 ( 36.65%) 0.6054* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0559 -0.0227 0.2504 -0.0140 -0.8186 0.0009 0.0015 -0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0046 0.0224 137. (0.01702) BD*( 1) C 1 - N 16 ( 65.93%) 0.8119* C 1 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0276 -0.3415 -0.0153 -0.4367 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 ( 34.07%) -0.5837* N 16 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 0.3322 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 138. (0.00475) BD*( 1) C 5 - H 6 ( 36.70%) 0.6058* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0470 -0.0007 -0.8561 0.0075 0.0377 0.0261 0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0222 -0.0056 139. (0.00645) BD*( 1) C 5 - H 7 ( 35.78%) 0.5982* C 5 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7100 0.0135 -0.2882 0.0126 -0.3777 -0.0170 -0.0122 -0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0058 0.0124 140. (0.00457) BD*( 1) C 5 - H 8 ( 36.68%) 0.6056* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.7010 -0.0109 -0.3613 0.0128 -0.3349 -0.0201 0.0150 0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 141. (0.01841) BD*( 1) C 5 - N 16 ( 66.41%) 0.8149* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0365 -0.0001 0.2285 0.0106 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0364 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0386 -0.0008 -0.2252 0.0001 0.8327 0.0007 0.0007 -0.0020 -0.0075 -0.0009 0.0157 142. (0.01893) BD*( 1) C 9 - H 10 ( 37.67%) 0.6137* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.0075 0.0157 0.2169 -0.0248 -0.8179 0.0093 -0.0006 0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0029 0.0233 143. (0.02207) BD*( 1) C 9 - H 11 ( 37.08%) 0.6089* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0357 0.0295 -0.8386 0.0147 0.1204 -0.0167 0.0051 -0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0017 144. (0.08997) BD*( 1) C 9 - N 16 ( 67.28%) 0.8202* C 9 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3674 0.0077 0.3818 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.7401 -0.0032 -0.3144 0.0015 -0.3439 0.0026 -0.0092 -0.0106 0.0043 0.0088 -0.0045 145. (0.00724) BD*( 1) C 9 - O 17 ( 66.10%) 0.8130* C 9 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.6916 0.0486 0.3344 0.0029 0.4091 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 17 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 -0.2696 -0.0071 -0.4224 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 146. (0.00477) BD*( 1) C 12 - H 13 ( 36.39%) 0.6032* C 12 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.7303 -0.0137 -0.2888 -0.0205 -0.3423 0.0085 0.0085 0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 147. (0.00663) BD*( 1) C 12 - H 14 ( 36.33%) 0.6027* C 12 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6807 0.0126 -0.2968 -0.0201 -0.4260 0.0081 -0.0081 -0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7979* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0108 0.0111 148. (0.00504) BD*( 1) C 12 - H 15 ( 36.87%) 0.6072* C 12 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0480 -0.0027 0.1979 0.0241 -0.8342 0.0119 0.0002 -0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0095 0.0209 149. (0.01906) BD*( 1) C 12 - N 16 ( 65.94%) 0.8120* C 12 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 0.0007 -0.0008 -0.8856 -0.0377 0.0675 0.0033 -0.0002 -0.0002 -0.0051 -0.0345 -0.0199 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0013 -0.0005 0.8600 0.0020 -0.0728 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.4311 -0.0283 -0.6321 -0.0164 0.4379 -0.0092 -0.0049 0.0036 0.0224 0.0099 -0.0100 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0271 0.0325 -0.0223 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 ======================================================================================== 9. BD ( 1) C 9 - H 10 166.6 97.1 166.5 83.1 3.2 -- -- -- 10. BD ( 1) C 9 - H 11 82.8 266.0 82.8 269.6 3.6 -- -- -- 11. BD ( 1) C 9 - N 16 66.7 156.2 65.0 153.0 3.3 -- -- -- 12. BD ( 1) C 9 - O 17 60.8 23.5 62.0 24.5 1.5 120.7 202.8 1.6 17. BD ( 1) O 17 - H 18 121.8 56.6 118.3 54.7 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.7 319.2 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.7 129.2 -- -- -- -- 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 /149. BD*( 1) C 12 - N 16 2.73 0.78 0.041 2. BD ( 1) C 1 - H 3 /144. BD*( 1) C 9 - N 16 2.59 0.73 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 16 2.69 0.78 0.041 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 1.00 1.59 0.036 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.99 1.60 0.036 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.68 0.98 0.023 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - O 17 1.68 1.06 0.038 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.09 1.19 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 12 - N 16 2.67 0.77 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.75 0.77 0.041 7. BD ( 1) C 5 - H 8 /144. BD*( 1) C 9 - N 16 2.62 0.72 0.040 8. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 0.86 1.60 0.033 8. BD ( 1) C 5 - N 16 / 70. RY*( 1) C 9 0.77 1.78 0.033 8. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 0.93 1.60 0.034 8. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.14 1.18 0.033 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.66 0.97 0.023 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 9 - H 10 0.77 1.16 0.027 8. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.15 1.17 0.033 8. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.97 0.023 9. BD ( 1) C 9 - H 10 /120. RY*( 1) O 17 0.51 1.74 0.027 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 16 2.32 0.80 0.039 10. BD ( 1) C 9 - H 11 /120. RY*( 1) O 17 1.02 1.73 0.038 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 12 - N 16 2.58 0.79 0.040 10. BD ( 1) C 9 - H 11 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 11. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 1.29 1.57 0.040 11. BD ( 1) C 9 - N 16 / 48. RY*( 1) C 5 1.22 1.54 0.039 11. BD ( 1) C 9 - N 16 / 88. RY*( 1) C 12 1.16 1.51 0.038 11. BD ( 1) C 9 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 11. BD ( 1) C 9 - N 16 /135. BD*( 1) C 1 - H 3 1.18 1.16 0.033 11. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.50 0.95 0.019 11. BD ( 1) C 9 - N 16 /140. BD*( 1) C 5 - H 8 1.19 1.16 0.033 11. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.57 0.95 0.021 11. BD ( 1) C 9 - N 16 /146. BD*( 1) C 12 - H 13 1.23 1.16 0.034 11. BD ( 1) C 9 - N 16 /149. BD*( 1) C 12 - N 16 0.55 0.95 0.020 12. BD ( 1) C 9 - O 17 /137. BD*( 1) C 1 - N 16 0.97 1.14 0.030 13. BD ( 1) C 12 - H 13 /144. BD*( 1) C 9 - N 16 2.70 0.73 0.040 14. BD ( 1) C 12 - H 14 /137. BD*( 1) C 1 - N 16 2.76 0.78 0.042 15. BD ( 1) C 12 - H 15 /141. BD*( 1) C 5 - N 16 2.65 0.78 0.041 16. BD ( 1) C 12 - N 16 / 26. RY*( 1) C 1 1.06 1.61 0.037 16. BD ( 1) C 12 - N 16 / 49. RY*( 2) C 5 0.92 1.59 0.034 16. BD ( 1) C 12 - N 16 / 72. RY*( 3) C 9 1.13 1.69 0.039 16. BD ( 1) C 12 - N 16 /134. BD*( 1) C 1 - H 2 1.11 1.18 0.032 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.65 0.98 0.023 16. BD ( 1) C 12 - N 16 /138. BD*( 1) C 5 - H 6 1.05 1.19 0.032 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - N 16 0.67 0.98 0.023 16. BD ( 1) C 12 - N 16 /143. BD*( 1) C 9 - H 11 0.64 1.18 0.025 17. BD ( 1) O 17 - H 18 / 70. RY*( 1) C 9 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 71. RY*( 2) C 9 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /142. BD*( 1) C 9 - H 10 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /143. BD*( 1) C 9 - H 11 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /144. BD*( 1) C 9 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.53 10.77 0.068 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 0.52 10.76 0.067 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 0.61 10.80 0.073 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.52 10.76 0.067 19. CR ( 1) C 5 /117. RY*( 8) N 16 0.78 11.24 0.084 20. CR ( 1) C 9 /118. RY*( 9) N 16 0.54 11.21 0.069 20. CR ( 1) C 9 /145. BD*( 1) C 9 - O 17 0.52 10.51 0.066 20. CR ( 1) C 9 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.54 10.76 0.068 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.57 10.79 0.070 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.51 10.76 0.066 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.78 15.38 0.098 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.85 15.33 0.102 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.89 15.31 0.104 23. CR ( 1) O 17 / 70. RY*( 1) C 9 0.89 20.04 0.119 23. CR ( 1) O 17 / 71. RY*( 2) C 9 0.59 20.18 0.097 23. CR ( 1) O 17 / 72. RY*( 3) C 9 0.91 19.94 0.121 24. LP ( 1) O 17 / 70. RY*( 1) C 9 0.89 1.64 0.034 24. LP ( 1) O 17 / 71. RY*( 2) C 9 0.66 1.78 0.031 24. LP ( 1) O 17 / 72. RY*( 3) C 9 0.71 1.54 0.030 24. LP ( 1) O 17 / 73. RY*( 4) C 9 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /142. BD*( 1) C 9 - H 10 3.97 1.02 0.057 24. LP ( 1) O 17 /143. BD*( 1) C 9 - H 11 1.21 1.04 0.032 25. LP ( 2) O 17 / 70. RY*( 1) C 9 0.69 1.37 0.028 25. LP ( 2) O 17 / 71. RY*( 2) C 9 0.70 1.51 0.030 25. LP ( 2) O 17 / 75. RY*( 6) C 9 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 1.02 2.32 0.045 25. LP ( 2) O 17 /137. BD*( 1) C 1 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /142. BD*( 1) C 9 - H 10 0.82 0.75 0.023 25. LP ( 2) O 17 /143. BD*( 1) C 9 - H 11 2.97 0.77 0.043 25. LP ( 2) O 17 /144. BD*( 1) C 9 - N 16 18.95 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 1.99060 -0.70999 149(v) 2. BD ( 1) C 1 - H 3 1.99028 -0.70907 144(v) 3. BD ( 1) C 1 - H 4 1.99083 -0.71067 141(v) 4. BD ( 1) C 1 - N 16 1.98455 -0.90900 145(v),147(v),139(v),49(v) 89(v),149(g),141(g) 5. BD ( 1) C 5 - H 6 1.99083 -0.70257 149(v) 6. BD ( 1) C 5 - H 7 1.99057 -0.69941 137(v) 7. BD ( 1) C 5 - H 8 1.99048 -0.70345 144(v) 8. BD ( 1) C 5 - N 16 1.98442 -0.89992 148(v),136(v),89(v),26(v) 70(v),142(v),149(g),137(g) 9. BD ( 1) C 9 - H 10 1.99024 -0.73185 141(v),120(v) 10. BD ( 1) C 9 - H 11 1.98441 -0.71933 149(v),150(v),120(v) 11. BD ( 1) C 9 - N 16 1.98195 -0.87680 27(v),146(v),48(v),140(v) 135(v),88(v),141(g),149(g) 121(v) 12. BD ( 1) C 9 - O 17 1.99697 -1.06958 137(v) 13. BD ( 1) C 12 - H 13 1.99046 -0.70835 144(v) 14. BD ( 1) C 12 - H 14 1.99098 -0.70877 137(v) 15. BD ( 1) C 12 - H 15 1.99112 -0.71044 141(v) 16. BD ( 1) C 12 - N 16 1.98524 -0.90695 72(v),134(v),26(v),138(v) 49(v),141(g),137(g),143(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 143(v),70(v),71(v),142(v) 144(v) 18. CR ( 1) C 1 1.99946 -10.28935 40(v),36(v),44(v) 19. CR ( 1) C 5 1.99946 -10.28092 117(v),62(v),66(v),58(v) 20. CR ( 1) C 9 1.99939 -10.36049 118(v),150(v),145(g) 21. CR ( 1) C 12 1.99946 -10.28733 102(v),98(v),106(v) 22. CR ( 1) N 16 1.99949 -14.46991 90(v),50(v),28(v) 23. CR ( 1) O 17 1.99981 -19.16070 72(v),70(v),71(v) 24. LP ( 1) O 17 1.97912 -0.76070 142(v),143(v),70(v),73(v) 72(v),71(v),132(v) 25. LP ( 2) O 17 1.90254 -0.48927 144(v),143(v),131(v),130(v) 75(v),142(v),71(v),70(v) 137(r) 26. RY*( 1) C 1 0.00303 0.69895 27. RY*( 2) C 1 0.00297 0.69444 28. RY*( 3) C 1 0.00116 0.91438 29. RY*( 4) C 1 0.00027 0.85753 30. RY*( 5) C 1 0.00003 1.92776 31. RY*( 6) C 1 0.00002 2.03100 32. RY*( 7) C 1 0.00001 2.12223 33. RY*( 8) C 1 0.00001 1.95680 34. RY*( 9) C 1 0.00001 2.14385 35. RY*( 10) C 1 0.00000 3.86117 36. RY*( 1) H 2 0.00058 0.47824 37. RY*( 2) H 2 0.00005 2.16893 38. RY*( 3) H 2 0.00005 2.16816 39. RY*( 4) H 2 0.00000 2.76830 40. RY*( 1) H 3 0.00055 0.46954 41. RY*( 2) H 3 0.00005 2.17334 42. RY*( 3) H 3 0.00005 2.17099 43. RY*( 4) H 3 0.00000 2.77379 44. RY*( 1) H 4 0.00058 0.47413 45. RY*( 2) H 4 0.00005 2.17196 46. RY*( 3) H 4 0.00005 2.16500 47. RY*( 4) H 4 0.00000 2.76850 48. RY*( 1) C 5 0.00336 0.66762 49. RY*( 2) C 5 0.00310 0.68272 50. RY*( 3) C 5 0.00163 0.86324 51. RY*( 4) C 5 0.00031 0.96040 52. RY*( 5) C 5 0.00004 2.12474 53. RY*( 6) C 5 0.00002 1.95606 54. RY*( 7) C 5 0.00002 1.83851 55. RY*( 8) C 5 0.00001 2.25884 56. RY*( 9) C 5 0.00001 2.13395 57. RY*( 10) C 5 0.00000 3.79730 58. RY*( 1) H 6 0.00051 0.48204 59. RY*( 2) H 6 0.00006 2.18104 60. RY*( 3) H 6 0.00005 2.16631 61. RY*( 4) H 6 0.00000 2.78153 62. RY*( 1) H 7 0.00105 0.52374 63. RY*( 2) H 7 0.00007 2.19408 64. RY*( 3) H 7 0.00005 2.18584 65. RY*( 4) H 7 0.00001 2.75635 66. RY*( 1) H 8 0.00050 0.47667 67. RY*( 2) H 8 0.00006 2.17356 68. RY*( 3) H 8 0.00005 2.16353 69. RY*( 4) H 8 0.00000 2.78926 70. RY*( 1) C 9 0.00541 0.87678 71. RY*( 2) C 9 0.00513 1.01606 72. RY*( 3) C 9 0.00280 0.78208 73. RY*( 4) C 9 0.00163 1.69173 74. RY*( 5) C 9 0.00103 1.61640 75. RY*( 6) C 9 0.00064 1.34879 76. RY*( 7) C 9 0.00011 2.44959 77. RY*( 8) C 9 0.00002 1.90159 78. RY*( 9) C 9 0.00001 1.96856 79. RY*( 10) C 9 0.00000 3.38871 80. RY*( 1) H 10 0.00100 0.47105 81. RY*( 2) H 10 0.00008 2.13098 82. RY*( 3) H 10 0.00004 2.26085 83. RY*( 4) H 10 0.00001 2.76411 84. RY*( 1) H 11 0.00124 0.49077 85. RY*( 2) H 11 0.00006 2.17437 86. RY*( 3) H 11 0.00003 2.26202 87. RY*( 4) H 11 0.00001 2.75023 88. RY*( 1) C 12 0.00365 0.63239 89. RY*( 2) C 12 0.00305 0.69555 90. RY*( 3) C 12 0.00152 0.84243 91. RY*( 4) C 12 0.00035 0.93817 92. RY*( 5) C 12 0.00005 2.03147 93. RY*( 6) C 12 0.00002 1.88957 94. RY*( 7) C 12 0.00001 2.11943 95. RY*( 8) C 12 0.00001 2.00850 96. RY*( 9) C 12 0.00002 2.42637 97. RY*( 10) C 12 0.00000 3.62334 98. RY*( 1) H 13 0.00050 0.47115 99. RY*( 2) H 13 0.00005 2.16745 100. RY*( 3) H 13 0.00006 2.17395 101. RY*( 4) H 13 0.00000 2.77517 102. RY*( 1) H 14 0.00140 0.50188 103. RY*( 2) H 14 0.00006 2.17611 104. RY*( 3) H 14 0.00005 2.16894 105. RY*( 4) H 14 0.00000 2.75923 106. RY*( 1) H 15 0.00053 0.47121 107. RY*( 2) H 15 0.00006 2.16608 108. RY*( 3) H 15 0.00005 2.15227 109. RY*( 4) H 15 0.00001 2.77996 110. RY*( 1) N 16 0.00128 1.23600 111. RY*( 2) N 16 0.00087 1.22369 112. RY*( 3) N 16 0.00068 1.71539 113. RY*( 4) N 16 0.00065 1.77929 114. RY*( 5) N 16 0.00058 2.04200 115. RY*( 6) N 16 0.00055 2.11023 116. RY*( 7) N 16 0.00042 1.94876 117. RY*( 8) N 16 0.00029 0.96173 118. RY*( 9) N 16 0.00020 0.84674 119. RY*( 10) N 16 0.00001 3.81429 120. RY*( 1) O 17 0.00185 1.01096 121. RY*( 2) O 17 0.00125 0.92560 122. RY*( 3) O 17 0.00015 1.39477 123. RY*( 4) O 17 0.00006 1.01347 124. RY*( 5) O 17 0.00000 3.53815 125. RY*( 6) O 17 0.00001 2.20025 126. RY*( 7) O 17 0.00000 2.09343 127. RY*( 8) O 17 0.00001 1.86999 128. RY*( 9) O 17 0.00001 1.90259 129. RY*( 10) O 17 0.00000 2.12928 130. RY*( 1) H 18 0.00123 1.27876 131. RY*( 2) H 18 0.00081 1.83495 132. RY*( 3) H 18 0.00064 1.84263 133. RY*( 4) H 18 0.00001 2.71616 134. BD*( 1) C 1 - H 2 0.00521 0.27739 135. BD*( 1) C 1 - H 3 0.00457 0.28030 136. BD*( 1) C 1 - H 4 0.00514 0.27583 137. BD*( 1) C 1 - N 16 0.01702 0.07169 138. BD*( 1) C 5 - H 6 0.00475 0.28339 139. BD*( 1) C 5 - H 7 0.00645 0.29788 140. BD*( 1) C 5 - H 8 0.00457 0.28447 141. BD*( 1) C 5 - N 16 0.01841 0.07064 142. BD*( 1) C 9 - H 10 0.01893 0.26426 143. BD*( 1) C 9 - H 11 0.02207 0.27803 144. BD*( 1) C 9 - N 16 0.08997 0.01918 145. BD*( 1) C 9 - O 17 0.00724 0.14641 146. BD*( 1) C 12 - H 13 0.00477 0.28050 147. BD*( 1) C 12 - H 14 0.00663 0.28332 148. BD*( 1) C 12 - H 15 0.00504 0.27344 149. BD*( 1) C 12 - N 16 0.01906 0.07142 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69154 ( 99.3831%) Valence non-Lewis 0.24571 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\13 -Feb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(C H3)3(CH2OH)]+ MO+NBO\\1,1\C,0,-1.57092,-0.570309,-0.742191\H,0,-1.5363 22,-1.658137,-0.67115\H,0,-2.492734,-0.201872,-0.291626\H,0,-1.522014, -0.261369,-1.787179\C,0,-0.464971,-0.381253,1.458477\H,0,-0.523472,-1. 467992,1.528169\H,0,0.437155,-0.023725,1.952102\H,0,-1.352518,0.069631 ,1.902536\C,0,0.905024,-0.565939,-0.61126\H,0,0.873522,-0.314748,-1.67 5721\H,0,0.829,-1.647464,-0.473986\C,0,-0.401214,1.509222,-0.1183\H,0, -1.323842,1.897349,0.313335\H,0,0.456202,1.903223,0.425249\H,0,-0.3452 35,1.782059,-1.173402\N,0,-0.400121,0.009637,0.002211\O,0,2.004604,-0. 086811,0.058288\H,0,2.456767,0.599739,-0.45047\\Version=ES64L-G09RevD. 01\State=1-A\HF=-289.3947121\RMSD=5.213e-09\Dipole=-0.5790612,0.310402 ,-0.5237787\Quadrupole=0.9145208,-0.2964049,-0.6181159,2.1048289,-2.26 05077,-0.2385118\PG=C01 [X(C4H12N1O1)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 13 10:10:34 2015.