Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89466/Gau-10877.inp" -scrdir="/home/scan-user-1/run/89466/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10878. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647748.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------------- [n(ch3)3ch2oh]+ MO Analysis --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.40009 0.00967 -0.00219 C 0.90507 -0.56628 0.61089 H 0.82895 -1.64772 0.4729 H 0.87352 -0.31583 1.67553 C -0.40109 1.50915 0.11883 H 0.45636 1.9034 -0.42449 H -1.32368 1.89749 -0.31271 H -0.34513 1.78163 1.17403 C -0.46518 -0.38073 -1.45861 H -0.52426 -1.46741 -1.5286 H -1.3525 0.07078 -1.90249 H 0.43713 -0.02351 -1.95214 C -1.57093 -0.57048 0.74213 H -1.52197 -0.26168 1.78715 H -2.49274 -0.20199 0.29162 H -1.53624 -1.65828 0.6709 O 2.00465 -0.08676 -0.05833 H 2.45677 0.5995 0.45085 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400091 0.009674 -0.002194 2 6 0 0.905066 -0.566283 0.610889 3 1 0 0.828945 -1.647717 0.472899 4 1 0 0.873518 -0.315833 1.675528 5 6 0 -0.401091 1.509147 0.118835 6 1 0 0.456357 1.903396 -0.424494 7 1 0 -1.323680 1.897491 -0.312705 8 1 0 -0.345128 1.781631 1.174026 9 6 0 -0.465181 -0.380727 -1.458611 10 1 0 -0.524256 -1.467414 -1.528598 11 1 0 -1.352495 0.070783 -1.902488 12 1 0 0.437127 -0.023513 -1.952143 13 6 0 -1.570925 -0.570476 0.742130 14 1 0 -1.521968 -0.261682 1.787150 15 1 0 -2.492745 -0.201985 0.291624 16 1 0 -1.536239 -1.658283 0.670901 17 8 0 2.004654 -0.086758 -0.058331 18 1 0 2.456766 0.599504 0.450850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552750 0.000000 3 H 2.117354 1.092856 0.000000 4 H 2.131382 1.094156 1.795054 0.000000 5 C 1.504350 2.501114 3.406485 2.716335 0.000000 6 H 2.120855 2.715266 3.681649 3.083682 1.088970 7 H 2.124450 3.448263 4.221311 3.698589 1.090050 8 H 2.127521 2.718972 3.691944 2.477087 1.091241 9 C 1.509239 2.488943 2.647784 3.408689 2.462533 10 H 2.127701 2.726243 2.422736 3.680535 3.404279 11 H 2.126481 3.437949 3.654365 4.231643 2.657029 12 H 2.122343 2.661334 2.944892 3.665500 2.709355 13 C 1.503810 2.479470 2.644298 2.628950 2.466139 14 H 2.129318 2.714197 3.029049 2.398697 2.678708 15 H 2.123753 3.432165 3.627206 3.641412 2.707922 16 H 2.127432 2.675076 2.373481 2.935707 3.409685 17 O 2.407332 1.373642 2.025114 2.082837 2.892388 18 H 2.952081 1.947420 2.774939 2.200989 3.017455 6 7 8 9 10 6 H 0.000000 7 H 1.783554 0.000000 8 H 1.792336 1.783636 0.000000 9 C 2.671301 2.690799 3.408956 0.000000 10 H 3.680083 3.666068 4.229958 1.090539 0.000000 11 H 2.968987 2.421797 3.661519 1.090052 1.786567 12 H 2.459078 3.078710 3.693697 1.088731 1.785636 13 C 3.404545 2.695305 2.687288 2.470210 2.656355 14 H 3.673241 3.018400 2.436391 3.415543 3.666524 15 H 3.693597 2.477847 3.053788 2.684453 2.964703 16 H 4.225622 3.695428 3.674899 2.704466 2.428648 17 O 2.547942 3.883266 3.245158 2.854345 3.234700 18 H 2.543226 4.069344 3.125863 3.625558 4.132415 11 12 13 14 15 11 H 0.000000 12 H 1.792793 0.000000 13 C 2.730005 3.404490 0.000000 14 H 3.708460 4.228131 1.090787 0.000000 15 H 2.487709 3.694657 1.090180 1.783975 0.000000 16 H 3.105762 3.667016 1.090688 1.787934 1.783131 17 O 3.833560 2.459200 3.695874 3.984151 4.512465 18 H 4.508683 3.200230 4.204283 4.284585 5.016512 16 17 18 16 H 0.000000 17 O 3.942003 0.000000 18 H 4.592397 0.966761 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 0.400091 0.009674 0.002194 2 6 0 -0.905066 -0.566283 -0.610889 3 1 0 -0.828945 -1.647717 -0.472899 4 1 0 -0.873518 -0.315833 -1.675528 5 6 0 0.401091 1.509147 -0.118835 6 1 0 -0.456357 1.903396 0.424494 7 1 0 1.323680 1.897491 0.312705 8 1 0 0.345128 1.781631 -1.174026 9 6 0 0.465181 -0.380727 1.458611 10 1 0 0.524256 -1.467414 1.528598 11 1 0 1.352495 0.070783 1.902488 12 1 0 -0.437127 -0.023513 1.952143 13 6 0 1.570925 -0.570476 -0.742130 14 1 0 1.521968 -0.261682 -1.787150 15 1 0 2.492745 -0.201985 -0.291624 16 1 0 1.536239 -1.658283 -0.670901 17 8 0 -2.004654 -0.086758 0.058331 18 1 0 -2.456766 0.599504 -0.450850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528480 2.6803010 2.6737176 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 284.9050674969 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=65943271. 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) = -289.394712186 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 -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62400 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43198 1.55179 1.60223 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63728 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68971 1.69919 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66907 Alpha virt. eigenvalues -- 2.68467 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 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 -0.00098 0.00039 0.00011 8 3PY -0.00044 0.00002 -0.00056 -0.00026 0.00061 9 3PZ 0.00002 0.00005 -0.00052 -0.00029 0.00005 10 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 11 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00042 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 0.00004 16 2 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 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 0.00065 0.00002 -0.00014 20 2PZ 0.00021 0.00010 0.00069 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 -0.00002 0.00006 -0.00066 -0.00057 0.00165 24 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 25 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 26 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 27 4ZZ 0.00008 0.00005 -0.00860 -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 -0.00007 0.00002 0.00003 35 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 36 4 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 37 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 38 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 39 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 40 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 41 5 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 42 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 43 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 44 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 45 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 46 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 47 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 48 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 49 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 50 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 51 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 52 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 53 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 54 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 55 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 56 6 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 57 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 58 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 59 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 60 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 61 7 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 62 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 63 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 64 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 65 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 66 8 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 67 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 68 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 69 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 70 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 71 9 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 72 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 73 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 74 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 75 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 76 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 77 3PX -0.00015 0.00006 -0.00121 0.00104 -0.00005 78 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 79 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 80 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 81 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 82 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 83 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 84 4XZ 0.00002 0.00000 0.00009 -0.00009 0.00000 85 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 86 10 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 87 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 88 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 89 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 90 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 91 11 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 92 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 93 3PX 0.00002 0.00001 -0.00003 -0.00006 0.00002 94 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 95 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 96 12 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 97 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 98 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00002 99 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 100 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 101 13 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 102 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 103 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 104 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 105 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 106 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 107 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 108 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 109 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00004 110 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 111 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 112 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 113 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 114 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00002 115 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 116 14 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 117 2S 0.00002 -0.00004 -0.00049 0.00250 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146 18 H 1S 0.01752 0.01396 0.04774 0.03431 -0.00158 147 2S -0.03457 0.00549 0.02243 0.01554 -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 0.00118 -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 0.00221 0.00013 0.00038 0.00302 147 2S 0.00148 0.00207 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 0.20486 147 2S 0.05972 0.04941 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 N 1S 1.99181 2 2S 0.78157 3 2PX 0.82651 4 2PY 0.81907 5 2PZ 0.82318 6 3S 0.89037 7 3PX 0.41246 8 3PY 0.41519 9 3PZ 0.42259 10 4XX -0.00364 11 4YY -0.00226 12 4ZZ -0.00287 13 4XY 0.00954 14 4XZ 0.01029 15 4YZ 0.00914 16 2 C 1S 1.99218 17 2S 0.70328 18 2PX 0.56217 19 2PY 0.73508 20 2PZ 0.71036 21 3S 0.48661 22 3PX 0.09297 23 3PY 0.28115 24 3PZ 0.21857 25 4XX 0.00598 26 4YY -0.00311 27 4ZZ -0.00249 28 4XY 0.01439 29 4XZ 0.01649 30 4YZ 0.00624 31 3 H 1S 0.53482 32 2S 0.27940 33 3PX 0.00105 34 3PY 0.00820 35 3PZ 0.00182 36 4 H 1S 0.53552 37 2S 0.29272 38 3PX 0.00128 39 3PY 0.00209 40 3PZ 0.00806 41 5 C 1S 1.99207 42 2S 0.69351 43 2PX 0.76700 44 2PY 0.56686 45 2PZ 0.76081 46 3S 0.60597 47 3PX 0.36040 48 3PY 0.11928 49 3PZ 0.34302 50 4XX -0.00845 51 4YY -0.00104 52 4ZZ -0.00780 53 4XY 0.00620 54 4XZ 0.00561 55 4YZ 0.00516 56 6 H 1S 0.52467 57 2S 0.28120 58 3PX 0.00588 59 3PY 0.00248 60 3PZ 0.00368 61 7 H 1S 0.52475 62 2S 0.27898 63 3PX 0.00624 64 3PY 0.00250 65 3PZ 0.00313 66 8 H 1S 0.52685 67 2S 0.29059 68 3PX 0.00232 69 3PY 0.00204 70 3PZ 0.00746 71 9 C 1S 1.99208 72 2S 0.69437 73 2PX 0.77103 74 2PY 0.74969 75 2PZ 0.57219 76 3S 0.60792 77 3PX 0.35290 78 3PY 0.33198 79 3PZ 0.13131 80 4XX -0.00828 81 4YY -0.00689 82 4ZZ -0.00266 83 4XY 0.00425 84 4XZ 0.00745 85 4YZ 0.00546 86 10 H 1S 0.52651 87 2S 0.28606 88 3PX 0.00235 89 3PY 0.00799 90 3PZ 0.00154 91 11 H 1S 0.52614 92 2S 0.28513 93 3PX 0.00597 94 3PY 0.00305 95 3PZ 0.00285 96 12 H 1S 0.52186 97 2S 0.26506 98 3PX 0.00658 99 3PY 0.00267 100 3PZ 0.00296 101 13 C 1S 1.99207 102 2S 0.69367 103 2PX 0.64386 104 2PY 0.73559 105 2PZ 0.71564 106 3S 0.60572 107 3PX 0.20786 108 3PY 0.31518 109 3PZ 0.29034 110 4XX -0.00577 111 4YY -0.00675 112 4ZZ -0.00742 113 4XY 0.00633 114 4XZ 0.00900 115 4YZ 0.00425 116 14 H 1S 0.52618 117 2S 0.28457 118 3PX 0.00175 119 3PY 0.00247 120 3PZ 0.00767 121 15 H 1S 0.52452 122 2S 0.27957 123 3PX 0.00647 124 3PY 0.00264 125 3PZ 0.00280 126 16 H 1S 0.52562 127 2S 0.28174 128 3PX 0.00177 129 3PY 0.00810 130 3PZ 0.00205 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92165 134 2PY 0.99819 135 2PZ 1.01382 136 3S 0.97697 137 3PX 0.50596 138 3PY 0.57495 139 3PZ 0.60562 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 0.12164 148 3PX 0.01145 149 3PY 0.01635 150 3PZ 0.01202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962834 0.165875 -0.048967 -0.039508 0.225065 -0.032507 2 C 0.165875 4.733978 0.402647 0.386345 -0.033152 -0.003737 3 H -0.048967 0.402647 0.530545 -0.033451 0.004593 0.000225 4 H -0.039508 0.386345 -0.033451 0.556302 -0.005391 0.000187 5 C 0.225065 -0.033152 0.004593 -0.005391 4.942841 0.386634 6 H -0.032507 -0.003737 0.000225 0.000187 0.386634 0.498281 7 H -0.028514 0.003679 -0.000144 -0.000040 0.392158 -0.021882 8 H -0.030476 -0.002092 -0.000034 0.003612 0.387537 -0.023881 9 C 0.234240 -0.039807 -0.004801 0.004341 -0.046625 -0.002800 10 H -0.030271 -0.002218 0.003717 -0.000023 0.003875 0.000042 11 H -0.029294 0.003543 -0.000042 -0.000158 -0.003239 -0.000539 12 H -0.028624 -0.005795 -0.000241 0.000336 -0.003006 0.003212 13 C 0.232378 -0.035589 -0.000502 0.000322 -0.042115 0.004100 14 H -0.029722 -0.003344 -0.000398 0.003942 -0.003090 0.000036 15 H -0.027541 0.002799 -0.000247 -0.000068 -0.003454 -0.000054 16 H -0.029921 -0.002556 0.004629 -0.000733 0.004072 -0.000187 17 O -0.062581 0.274772 -0.037691 -0.025109 -0.000085 0.010586 18 H 0.000484 -0.025486 0.005453 -0.011227 0.001971 0.000198 7 8 9 10 11 12 1 N -0.028514 -0.030476 0.234240 -0.030271 -0.029294 -0.028624 2 C 0.003679 -0.002092 -0.039807 -0.002218 0.003543 -0.005795 3 H -0.000144 -0.000034 -0.004801 0.003717 -0.000042 -0.000241 4 H -0.000040 0.003612 0.004341 -0.000023 -0.000158 0.000336 5 C 0.392158 0.387537 -0.046625 0.003875 -0.003239 -0.003006 6 H -0.021882 -0.023881 -0.002800 0.000042 -0.000539 0.003212 7 H 0.493675 -0.023185 -0.003366 0.000018 0.003396 -0.000307 8 H -0.023185 0.514751 0.003937 -0.000202 0.000049 0.000014 9 C -0.003366 0.003937 4.938314 0.389066 0.391119 0.389124 10 H 0.000018 -0.000202 0.389066 0.506172 -0.024009 -0.021556 11 H 0.003396 0.000049 0.391119 -0.024009 0.505063 -0.022300 12 H -0.000307 0.000014 0.389124 -0.021556 -0.022300 0.473994 13 C -0.002642 -0.003162 -0.043566 -0.002716 -0.003289 0.003707 14 H -0.000388 0.003267 0.003940 0.000042 -0.000009 -0.000182 15 H 0.002948 -0.000342 -0.002436 -0.000519 0.003097 0.000007 16 H 0.000011 0.000004 -0.003423 0.003255 -0.000320 0.000017 17 O 0.000204 -0.000482 -0.004474 -0.000240 0.000073 0.011013 18 H -0.000018 -0.000044 0.000025 0.000003 -0.000005 -0.000288 13 14 15 16 17 18 1 N 0.232378 -0.029722 -0.027541 -0.029921 -0.062581 0.000484 2 C -0.035589 -0.003344 0.002799 -0.002556 0.274772 -0.025486 3 H -0.000502 -0.000398 -0.000247 0.004629 -0.037691 0.005453 4 H 0.000322 0.003942 -0.000068 -0.000733 -0.025109 -0.011227 5 C -0.042115 -0.003090 -0.003454 0.004072 -0.000085 0.001971 6 H 0.004100 0.000036 -0.000054 -0.000187 0.010586 0.000198 7 H -0.002642 -0.000388 0.002948 0.000011 0.000204 -0.000018 8 H -0.003162 0.003267 -0.000342 0.000004 -0.000482 -0.000044 9 C -0.043566 0.003940 -0.002436 -0.003423 -0.004474 0.000025 10 H -0.002716 0.000042 -0.000519 0.003255 -0.000240 0.000003 11 H -0.003289 -0.000009 0.003097 -0.000320 0.000073 -0.000005 12 H 0.003707 -0.000182 0.000007 0.000017 0.011013 -0.000288 13 C 4.920458 0.389135 0.391296 0.389732 0.002112 -0.000083 14 H 0.389135 0.506252 -0.023206 -0.023641 0.000026 -0.000013 15 H 0.391296 -0.023206 0.496935 -0.023139 -0.000081 0.000003 16 H 0.389732 -0.023641 -0.023139 0.501417 0.000045 0.000004 17 O 0.002112 0.000026 -0.000081 0.000045 8.022587 0.297591 18 H -0.000083 -0.000013 0.000003 0.000004 0.297591 0.377015 Mulliken charges: 1 1 N -0.402951 2 C 0.180139 3 H 0.174710 4 H 0.160323 5 C -0.208589 6 H 0.182085 7 H 0.184397 8 H 0.170731 9 C -0.202807 10 H 0.175563 11 H 0.176864 12 H 0.200876 13 C -0.199577 14 H 0.177353 15 H 0.184001 16 H 0.180734 17 O -0.488267 18 H 0.354417 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402951 2 C 0.515172 5 C 0.328623 9 C 0.350495 13 C 0.342511 17 O -0.133850 Electronic spatial extent (au): = 608.4846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7881 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= -2.8295 XZ= 3.0422 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= -2.8295 XZ= 3.0422 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8219 YYY= 1.2218 ZZZ= 0.5298 XYY= -1.6877 XXY= 7.7561 XXZ= -7.8368 XZZ= -0.7810 YZZ= -0.3527 YYZ= -0.6178 XYZ= 1.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2894 YYYY= -175.1761 ZZZZ= -176.0179 XXXY= -22.9162 XXXZ= 16.2127 YYYX= -1.3377 YYYZ= -0.9420 ZZZX= 1.9344 ZZZY= -3.3395 XXYY= -82.0810 XXZZ= -82.6880 YYZZ= -62.6006 XXYZ= 1.0195 YYXZ= 1.2741 ZZXY= -1.5990 N-N= 2.849050674969D+02 E-N=-1.231896254523D+03 KE= 2.866401989424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470736 15.888912 4 O -10.412724 15.883936 5 O -10.410939 15.883879 6 O -10.404203 15.883934 7 O -1.244046 2.354062 8 O -1.175407 1.984416 9 O -0.924913 1.422274 10 O -0.919502 1.421130 11 O -0.903888 1.626821 12 O -0.803288 1.580112 13 O -0.734589 1.536228 14 O -0.708025 1.244303 15 O -0.697222 1.266486 16 O -0.669457 1.337242 17 O -0.635627 1.333470 18 O -0.603444 1.141992 19 O -0.594831 1.252826 20 O -0.583686 1.358617 21 O -0.577590 1.185322 22 O -0.574779 1.227084 23 O -0.572419 1.230942 24 O -0.529294 2.014026 25 O -0.487626 2.274179 26 V -0.124593 1.110286 27 V -0.097229 1.335619 28 V -0.068002 1.404323 29 V -0.064431 1.357403 30 V -0.061562 1.746744 31 V -0.050456 1.449766 32 V -0.028781 1.350053 33 V -0.025051 1.388402 34 V -0.018785 1.511884 35 V -0.011969 1.090973 36 V 0.000222 1.312325 37 V 0.006034 1.112081 38 V 0.010635 1.308725 39 V 0.023067 1.305794 40 V 0.037360 1.154817 41 V 0.046710 1.134450 42 V 0.074871 1.979438 43 V 0.290504 1.712187 44 V 0.296774 1.832665 45 V 0.300729 1.836785 46 V 0.313368 1.716636 47 V 0.332288 2.453622 48 V 0.372714 2.480455 49 V 0.421979 1.880019 50 V 0.430422 1.804073 51 V 0.464836 1.872762 52 V 0.537986 2.608777 53 V 0.547896 2.596710 54 V 0.562624 2.770589 55 V 0.584421 2.220525 56 V 0.596192 2.353863 57 V 0.624005 2.256421 58 V 0.644496 2.400590 59 V 0.664595 2.331037 60 V 0.667804 2.386396 61 V 0.683967 2.185426 62 V 0.694521 2.309054 63 V 0.708247 2.312382 64 V 0.722088 2.207966 65 V 0.731618 2.517741 66 V 0.740131 2.493014 67 V 0.742170 2.439745 68 V 0.756619 2.544483 69 V 0.775135 2.530899 70 V 0.780951 2.531537 71 V 0.833735 2.829753 72 V 0.899190 3.144121 73 V 0.990822 2.654019 74 V 1.038163 2.401609 75 V 1.060798 2.419612 76 V 1.192568 2.555488 77 V 1.260198 2.474411 78 V 1.268232 2.488022 79 V 1.278081 2.570785 80 V 1.306432 2.569953 81 V 1.314731 2.586202 82 V 1.429385 2.723898 83 V 1.431975 2.726803 84 V 1.551792 3.181477 85 V 1.602225 3.023334 86 V 1.607971 3.089476 87 V 1.629632 3.177721 88 V 1.637276 3.129509 89 V 1.649747 3.207907 90 V 1.656234 2.979634 91 V 1.689705 3.239687 92 V 1.699194 3.456883 93 V 1.723292 3.259587 94 V 1.824013 2.908358 95 V 1.825235 3.008813 96 V 1.836833 2.911496 97 V 1.857749 3.312267 98 V 1.863285 3.238964 99 V 1.878749 3.248343 100 V 1.892878 3.427041 101 V 1.908257 3.285249 102 V 1.912882 3.223124 103 V 1.917220 3.301441 104 V 1.931487 3.177041 105 V 1.935015 3.318159 106 V 2.053228 3.507273 107 V 2.111093 3.442086 108 V 2.119322 3.458684 109 V 2.143726 3.477013 110 V 2.204330 3.393142 111 V 2.224209 3.407182 112 V 2.231157 3.433872 113 V 2.271039 3.528762 114 V 2.399137 3.662538 115 V 2.406585 3.749757 116 V 2.417540 3.647189 117 V 2.448438 3.593954 118 V 2.451070 3.622940 119 V 2.461272 3.715240 120 V 2.476861 3.640541 121 V 2.489378 3.754516 122 V 2.505362 3.879164 123 V 2.530025 3.877348 124 V 2.637008 4.286726 125 V 2.669075 3.798148 126 V 2.684675 3.958203 127 V 2.702001 3.959848 128 V 2.734555 4.104674 129 V 2.744383 4.158835 130 V 2.747802 4.175856 131 V 2.768377 4.278140 132 V 2.818477 4.288228 133 V 2.976224 4.922312 134 V 3.039665 4.970676 135 V 3.049535 4.958344 136 V 3.068328 5.016051 137 V 3.210183 5.058765 138 V 3.221872 5.097078 139 V 3.223533 5.208025 140 V 3.238827 5.190724 141 V 3.255859 5.142572 142 V 3.282860 5.637213 143 V 3.311223 5.197404 144 V 3.333491 5.347006 145 V 3.797551 9.892334 146 V 3.987800 10.414455 147 V 4.311986 10.166159 148 V 4.334688 10.116018 149 V 4.340120 10.137245 150 V 4.347387 10.183595 Total kinetic energy from orbitals= 2.866401989424D+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)3ch2oh]+ MO Analysis Storage needed: 68640 in NPA, 90789 in NBO (1703934200 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) 1.27220 -0.81622 3 N 1 S Ryd( 3S) 0.00100 1.51661 4 N 1 S Ryd( 4S) 0.00003 3.90280 5 N 1 px Val( 2p) 1.35128 -0.49132 6 N 1 px Ryd( 3p) 0.00048 0.78592 7 N 1 py Val( 2p) 1.34180 -0.48966 8 N 1 py Ryd( 3p) 0.00061 0.80142 9 N 1 pz Val( 2p) 1.34969 -0.48995 10 N 1 pz Ryd( 3p) 0.00060 0.80493 11 N 1 dxy Ryd( 3d) 0.00082 1.89634 12 N 1 dxz Ryd( 3d) 0.00094 1.95952 13 N 1 dyz Ryd( 3d) 0.00078 1.84055 14 N 1 dx2y2 Ryd( 3d) 0.00091 2.09181 15 N 1 dz2 Ryd( 3d) 0.00095 2.08550 16 C 2 S Cor( 1S) 1.99939 -10.36052 17 C 2 S Val( 2S) 1.01814 -0.45914 18 C 2 S Ryd( 3S) 0.00457 1.04921 19 C 2 S Ryd( 4S) 0.00008 4.14403 20 C 2 px Val( 2p) 0.67557 -0.26021 21 C 2 px Ryd( 3p) 0.00604 0.44329 22 C 2 py Val( 2p) 1.12692 -0.30088 23 C 2 py Ryd( 3p) 0.00345 0.54262 24 C 2 pz Val( 2p) 1.06457 -0.28895 25 C 2 pz Ryd( 3p) 0.00471 0.56295 26 C 2 dxy Ryd( 3d) 0.00161 1.95410 27 C 2 dxz Ryd( 3d) 0.00176 2.00692 28 C 2 dyz Ryd( 3d) 0.00088 1.93992 29 C 2 dx2y2 Ryd( 3d) 0.00228 2.17268 30 C 2 dz2 Ryd( 3d) 0.00159 2.26656 31 H 3 S Val( 1S) 0.74922 -0.09726 32 H 3 S Ryd( 2S) 0.00120 0.46590 33 H 3 px Ryd( 2p) 0.00004 2.15524 34 H 3 py Ryd( 2p) 0.00047 2.81674 35 H 3 pz Ryd( 2p) 0.00006 2.24697 36 H 4 S Val( 1S) 0.76102 -0.11531 37 H 4 S Ryd( 2S) 0.00098 0.45766 38 H 4 px Ryd( 2p) 0.00006 2.15291 39 H 4 py Ryd( 2p) 0.00007 2.23021 40 H 4 pz Ryd( 2p) 0.00045 2.79296 41 C 5 S Cor( 1S) 1.99946 -10.28744 42 C 5 S Val( 2S) 1.11197 -0.47223 43 C 5 S Ryd( 3S) 0.00128 1.10860 44 C 5 S Ryd( 4S) 0.00002 4.13894 45 C 5 px Val( 2p) 1.29135 -0.30019 46 C 5 px Ryd( 3p) 0.00357 0.52141 47 C 5 py Val( 2p) 0.79552 -0.26066 48 C 5 py Ryd( 3p) 0.00344 0.39873 49 C 5 pz Val( 2p) 1.28036 -0.29831 50 C 5 pz Ryd( 3p) 0.00314 0.52805 51 C 5 dxy Ryd( 3d) 0.00045 2.04589 52 C 5 dxz Ryd( 3d) 0.00062 2.15881 53 C 5 dyz Ryd( 3d) 0.00038 1.98055 54 C 5 dx2y2 Ryd( 3d) 0.00129 2.13308 55 C 5 dz2 Ryd( 3d) 0.00100 2.22498 56 H 6 S Val( 1S) 0.72710 -0.08703 57 H 6 S Ryd( 2S) 0.00139 0.48943 58 H 6 px Ryd( 2p) 0.00025 2.58339 59 H 6 py Ryd( 2p) 0.00013 2.20103 60 H 6 pz Ryd( 2p) 0.00014 2.33814 61 H 7 S Val( 1S) 0.72688 -0.08818 62 H 7 S Ryd( 2S) 0.00050 0.47607 63 H 7 px Ryd( 2p) 0.00027 2.64456 64 H 7 py Ryd( 2p) 0.00012 2.19507 65 H 7 pz Ryd( 2p) 0.00010 2.27711 66 H 8 S Val( 1S) 0.73692 -0.09746 67 H 8 S Ryd( 2S) 0.00053 0.47596 68 H 8 px Ryd( 2p) 0.00006 2.16945 69 H 8 py Ryd( 2p) 0.00010 2.14505 70 H 8 pz Ryd( 2p) 0.00035 2.78411 71 C 9 S Cor( 1S) 1.99946 -10.28105 72 C 9 S Val( 2S) 1.11564 -0.46697 73 C 9 S Ryd( 3S) 0.00133 1.11953 74 C 9 S Ryd( 4S) 0.00002 4.14321 75 C 9 px Val( 2p) 1.29233 -0.29196 76 C 9 px Ryd( 3p) 0.00333 0.53696 77 C 9 py Val( 2p) 1.25131 -0.28973 78 C 9 py Ryd( 3p) 0.00318 0.52484 79 C 9 pz Val( 2p) 0.81766 -0.25643 80 C 9 pz Ryd( 3p) 0.00343 0.41670 81 C 9 dxy Ryd( 3d) 0.00050 2.08131 82 C 9 dxz Ryd( 3d) 0.00057 2.13945 83 C 9 dyz Ryd( 3d) 0.00047 1.94870 84 C 9 dx2y2 Ryd( 3d) 0.00085 2.29386 85 C 9 dz2 Ryd( 3d) 0.00133 2.11056 86 H 10 S Val( 1S) 0.73334 -0.08689 87 H 10 S Ryd( 2S) 0.00050 0.48621 88 H 10 px Ryd( 2p) 0.00006 2.18257 89 H 10 py Ryd( 2p) 0.00038 2.83590 90 H 10 pz Ryd( 2p) 0.00006 2.11120 91 H 11 S Val( 1S) 0.73254 -0.08632 92 H 11 S Ryd( 2S) 0.00050 0.48130 93 H 11 px Ryd( 2p) 0.00026 2.61502 94 H 11 py Ryd( 2p) 0.00010 2.27824 95 H 11 pz Ryd( 2p) 0.00014 2.23347 96 H 12 S Val( 1S) 0.71597 -0.06910 97 H 12 S Ryd( 2S) 0.00104 0.50177 98 H 12 px Ryd( 2p) 0.00030 2.63806 99 H 12 py Ryd( 2p) 0.00007 2.25287 100 H 12 pz Ryd( 2p) 0.00015 2.27298 101 C 13 S Cor( 1S) 1.99946 -10.28951 102 C 13 S Val( 2S) 1.11158 -0.47377 103 C 13 S Ryd( 3S) 0.00117 1.11091 104 C 13 S Ryd( 4S) 0.00002 4.13710 105 C 13 px Val( 2p) 0.98838 -0.27740 106 C 13 px Ryd( 3p) 0.00304 0.45117 107 C 13 py Val( 2p) 1.21388 -0.29485 108 C 13 py Ryd( 3p) 0.00308 0.50589 109 C 13 pz Val( 2p) 1.16471 -0.29069 110 C 13 pz Ryd( 3p) 0.00308 0.49407 111 C 13 dxy Ryd( 3d) 0.00062 1.99418 112 C 13 dxz Ryd( 3d) 0.00087 2.06674 113 C 13 dyz Ryd( 3d) 0.00047 1.98523 114 C 13 dx2y2 Ryd( 3d) 0.00095 2.24653 115 C 13 dz2 Ryd( 3d) 0.00083 2.24769 116 H 14 S Val( 1S) 0.73251 -0.09408 117 H 14 S Ryd( 2S) 0.00058 0.47720 118 H 14 px Ryd( 2p) 0.00006 2.12766 119 H 14 py Ryd( 2p) 0.00007 2.20467 120 H 14 pz Ryd( 2p) 0.00038 2.77514 121 H 15 S Val( 1S) 0.72510 -0.08819 122 H 15 S Ryd( 2S) 0.00055 0.47396 123 H 15 px Ryd( 2p) 0.00033 2.62537 124 H 15 py Ryd( 2p) 0.00008 2.23356 125 H 15 pz Ryd( 2p) 0.00009 2.25983 126 H 16 S Val( 1S) 0.73010 -0.09189 127 H 16 S Ryd( 2S) 0.00058 0.47974 128 H 16 px Ryd( 2p) 0.00006 2.12312 129 H 16 py Ryd( 2p) 0.00039 2.83038 130 H 16 pz Ryd( 2p) 0.00005 2.15547 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66983 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52347 135 O 17 px Val( 2p) 1.58248 -0.48111 136 O 17 px Ryd( 3p) 0.00198 0.91812 137 O 17 py Val( 2p) 1.70577 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95884 139 O 17 pz Val( 2p) 1.75513 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92661 141 O 17 dxy Ryd( 3d) 0.00080 2.19803 142 O 17 dxz Ryd( 3d) 0.00133 2.18979 143 O 17 dyz Ryd( 3d) 0.00152 2.16344 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00753 145 O 17 dz2 Ryd( 3d) 0.00203 1.87004 146 H 18 S Val( 1S) 0.47551 -0.01571 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32536 149 H 18 py Ryd( 2p) 0.00100 2.51104 150 H 18 pz Ryd( 2p) 0.00091 2.40336 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 0.08846 1.99939 3.88520 0.02695 5.91154 H 3 0.24902 0.00000 0.74922 0.00177 0.75098 H 4 0.23743 0.00000 0.76102 0.00156 0.76257 C 5 -0.49384 1.99946 4.47920 0.01518 6.49384 H 6 0.27099 0.00000 0.72710 0.00190 0.72901 H 7 0.27212 0.00000 0.72688 0.00099 0.72788 H 8 0.26204 0.00000 0.73692 0.00104 0.73796 C 9 -0.49141 1.99946 4.47694 0.01501 6.49141 H 10 0.26565 0.00000 0.73334 0.00101 0.73435 H 11 0.26645 0.00000 0.73254 0.00100 0.73355 H 12 0.28246 0.00000 0.71597 0.00156 0.71754 C 13 -0.49215 1.99946 4.47855 0.01414 6.49215 H 14 0.26640 0.00000 0.73251 0.00109 0.73360 H 15 0.27385 0.00000 0.72510 0.00105 0.72615 H 16 0.26882 0.00000 0.73010 0.00108 0.73118 O 17 -0.72546 1.99981 6.71322 0.01243 8.72546 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 ---------------------------------------------------------------------------- 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) H 4 1S( 0.76) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.74) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) C 13 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) 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 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98195) BD ( 1) N 1 - C 2 ( 67.28%) 0.8202* N 1 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 0.3146 -0.0015 0.3437 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 ( 32.72%) 0.5720* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3677 -0.0077 -0.3815 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 2. (1.98524) BD ( 1) N 1 - C 5 ( 65.94%) 0.8120* N 1 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8600 0.0020 -0.0731 -0.0001 0.0007 -0.0003 -0.0027 -0.0153 -0.0088 ( 34.06%) 0.5836* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8856 -0.0377 0.0678 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 3. (1.98442) BD ( 1) N 1 - C 9 ( 66.41%) 0.8149* N 1 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2249 0.0001 0.8328 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 ( 33.59%) 0.5796* C 9 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2282 0.0105 -0.8597 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 4. (1.98454) BD ( 1) N 1 - C 13 ( 65.93%) 0.8120* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3323 0.0002 -0.4273 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 ( 34.07%) 0.5837* C 13 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3416 0.0153 0.4366 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 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 -0.0358 0.0295 0.8385 -0.0147 -0.1210 0.0167 0.0051 -0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0233 0.0017 6. (1.99024) BD ( 1) C 2 - H 4 ( 62.33%) 0.7895* C 2 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 -0.2163 0.0248 0.8180 -0.0093 -0.0006 0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0029 -0.0233 7. (1.99697) BD ( 1) C 2 - O 17 ( 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 -0.6916 -0.0486 0.3347 0.0029 0.4089 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 -0.2699 -0.0071 -0.4223 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 8. (1.99098) BD ( 1) C 5 - H 6 ( 63.67%) 0.7980* C 5 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 0.2970 0.0201 0.4259 -0.0081 -0.0082 -0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0111 9. (1.99045) BD ( 1) C 5 - H 7 ( 63.61%) 0.7976* C 5 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 0.2890 0.0205 0.3422 -0.0085 0.0085 0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 10. (1.99111) BD ( 1) C 5 - H 8 ( 63.13%) 0.7945* C 5 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 -0.1976 -0.0241 0.8342 -0.0119 0.0002 -0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0095 -0.0209 11. (1.99083) BD ( 1) C 9 - H 10 ( 63.30%) 0.7956* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0474 -0.0007 0.8561 -0.0075 -0.0380 -0.0261 0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0222 0.0056 12. (1.99049) BD ( 1) C 9 - H 11 ( 63.32%) 0.7958* C 9 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.7008 -0.0109 0.3618 -0.0128 0.3347 0.0201 0.0150 0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0077 -0.0127 13. (1.99057) BD ( 1) C 9 - H 12 ( 64.22%) 0.8014* C 9 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7102 0.0135 0.2880 -0.0125 0.3776 0.0170 -0.0122 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0058 -0.0124 14. (1.99084) BD ( 1) C 13 - H 14 ( 63.35%) 0.7959* C 13 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 -0.2503 0.0140 0.8187 -0.0009 0.0015 -0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0046 -0.0224 15. (1.99029) BD ( 1) C 13 - H 15 ( 63.69%) 0.7981* C 13 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0070 16. (1.99060) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0445 -0.0224 0.8542 -0.0047 -0.0634 0.0135 -0.0052 0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 -0.0004 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 0.6318 0.0164 -0.4383 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. (1.99949) 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 5 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 21. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 13 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 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( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.2784 -0.0037 -0.2497 0.0063 0.6360 -0.0070 -0.0111 0.0136 0.0121 0.0016 -0.0168 25. (1.90253) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0360 0.0072 -0.0006 0.5567 -0.0087 0.6811 -0.0085 0.4727 -0.0063 0.0147 -0.0096 -0.0155 0.0019 -0.0251 26. (0.00128) RY*( 1) N 1 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7248 -0.0536 0.0052 -0.1561 0.0035 0.3968 0.0027 0.5171 0.0038 0.0704 0.1033 0.0827 -0.0084 27. (0.00087) RY*( 2) N 1 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4312 0.0678 0.0070 0.5722 0.0011 -0.5296 -0.0013 -0.0677 -0.0306 0.4096 0.0791 -0.1307 0.0695 28. (0.00068) RY*( 3) N 1 s( 5.72%)p 0.82( 4.67%)d15.67( 89.61%) 0.0000 0.0004 0.2373 0.0298 0.0027 0.1703 0.0010 -0.0526 -0.0031 -0.1221 0.7454 -0.4749 -0.3071 0.0443 0.1366 29. (0.00065) RY*( 4) N 1 s( 0.84%)p 0.52( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 0.0023 -0.0345 -0.0059 0.0517 -0.0054 -0.0203 -0.2063 0.2180 -0.9082 -0.0077 -0.2689 30. (0.00058) RY*( 5) N 1 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2777 0.0422 -0.0161 -0.0781 0.0032 -0.1068 -0.0083 -0.2059 -0.5679 -0.5034 -0.1126 -0.1063 0.5109 31. (0.00055) RY*( 6) N 1 s( 1.28%)p 4.20( 5.38%)d72.74( 93.33%) 0.0000 0.0005 0.1132 0.0028 -0.0064 -0.0508 -0.0152 -0.2039 0.0097 0.0966 -0.0765 -0.3996 0.1170 -0.5796 -0.6466 32. (0.00042) RY*( 7) N 1 s( 3.07%)p 2.02( 6.19%)d29.61( 90.75%) 0.0000 0.0007 0.1448 0.0984 -0.0043 0.0757 0.0115 -0.1869 0.0139 -0.1444 -0.1846 -0.2528 0.1115 0.7765 -0.4406 33. (0.00029) RY*( 8) N 1 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.90%) 0.0000 0.0019 0.2935 0.0614 0.0040 -0.1160 -0.0042 0.4051 0.0029 -0.7896 0.0548 0.1928 0.1573 -0.1374 -0.1588 34. (0.00020) RY*( 9) N 1 s( 2.56%)p34.98( 89.40%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 0.0051 -0.7671 0.0009 -0.5485 -0.0029 -0.0682 0.1863 0.1986 0.0007 0.0453 0.0656 35. (0.00001) RY*(10) N 1 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 36. (0.00541) RY*( 1) C 2 s( 2.24%)p33.42( 74.79%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 0.0463 -0.6736 0.0044 -0.2946 0.0172 0.4528 -0.2091 -0.0238 0.1592 -0.3337 0.2207 37. (0.00513) RY*( 2) C 2 s( 31.44%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5604 -0.0152 -0.0094 -0.0978 0.0433 0.0196 0.0259 -0.7028 -0.1193 -0.1327 0.1410 -0.3457 0.0891 38. (0.00280) RY*( 3) C 2 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 -0.8090 0.0344 0.0519 -0.0776 -0.0860 -0.0362 0.2218 0.2223 39. (0.00163) RY*( 4) C 2 s( 12.75%)p 1.30( 16.59%)d 5.54( 70.66%) 0.0000 0.0062 0.3527 -0.0550 -0.0130 0.0503 -0.0032 0.3033 0.0175 0.2664 0.5557 -0.3868 0.0028 0.1195 0.4837 40. (0.00103) RY*( 5) C 2 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 -0.0397 -0.0923 0.0122 0.0577 0.0142 0.1868 0.1338 0.6018 -0.1303 0.2506 -0.3105 41. (0.00064) RY*( 6) C 2 s( 0.91%)p47.05( 42.63%)d62.32( 56.46%) 0.0000 0.0228 0.0677 -0.0629 -0.0297 0.5447 0.0077 0.2130 0.0116 0.2883 -0.2137 0.3430 0.0708 -0.5757 0.2547 42. (0.00011) RY*( 7) C 2 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2230 -0.0013 0.1244 -0.0101 0.2583 -0.2714 -0.4801 0.1822 0.0037 -0.4187 43. (0.00002) RY*( 8) C 2 s( 1.34%)p 7.61( 10.19%)d66.14( 88.48%) 44. (0.00001) RY*( 9) C 2 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 45. (0.00000) RY*(10) C 2 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 46. (0.00124) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1156 0.0926 47. (0.00006) RY*( 2) H 3 s( 0.22%)p99.99( 99.78%) 48. (0.00003) RY*( 3) H 3 s( 1.48%)p66.74( 98.52%) 49. (0.00001) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 50. (0.00100) RY*( 1) H 4 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0888 0.0323 -0.0918 51. (0.00008) RY*( 2) H 4 s( 0.18%)p99.99( 99.82%) 52. (0.00004) RY*( 3) H 4 s( 1.12%)p88.08( 98.88%) 53. (0.00001) RY*( 4) H 4 s( 0.49%)p99.99( 99.51%) 54. (0.00365) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 0.0199 0.8393 -0.0090 0.1896 0.0114 0.4345 -0.2228 -0.0414 -0.1142 0.0120 0.0499 55. (0.00306) RY*( 2) C 5 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0113 -0.0019 -0.0096 -0.4481 0.0010 0.0699 0.0177 0.8336 0.1453 0.0404 -0.2596 -0.0161 0.0919 56. (0.00152) RY*( 3) C 5 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 -0.0035 -0.1056 -0.0475 0.6681 0.0026 -0.1184 0.0814 0.0176 0.0353 -0.0568 -0.0838 57. (0.00035) RY*( 4) C 5 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0034 0.0317 0.0316 -0.6791 -0.0023 0.0815 -0.1408 -0.0293 -0.0515 -0.2500 -0.0980 58. (0.00005) RY*( 5) C 5 s( 3.32%)p 2.50( 8.29%)d26.63( 88.39%) 59. (0.00002) RY*( 6) C 5 s( 1.86%)p 4.25( 7.88%)d48.64( 90.26%) 60. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 61. (0.00001) RY*( 8) C 5 s( 2.07%)p 1.67( 3.45%)d45.62( 94.48%) 62. (0.00002) RY*( 9) C 5 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 63. (0.00000) RY*(10) C 5 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 64. (0.00140) RY*( 1) H 6 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0841 0.0091 65. (0.00006) RY*( 2) H 6 s( 0.77%)p99.99( 99.23%) 66. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 68. (0.00050) RY*( 1) H 7 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0361 0.0182 0.0163 69. (0.00005) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 70. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00053) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0154 -0.0349 73. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 76. (0.00335) RY*( 1) C 9 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 0.0169 0.8251 0.0124 0.4482 -0.0033 0.2014 -0.0134 -0.2307 -0.1147 -0.0742 -0.0472 77. (0.00310) RY*( 2) C 9 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0122 0.0010 0.0119 0.4849 -0.0172 -0.7891 -0.0059 -0.2241 0.0079 -0.1535 0.1974 0.1257 0.1134 78. (0.00162) RY*( 3) C 9 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 -0.0051 -0.0632 0.0115 -0.2108 -0.0448 0.6373 0.0064 0.0789 -0.0266 0.0282 0.1059 79. (0.00031) RY*( 4) C 9 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0051 -0.0178 -0.0080 0.2007 0.0317 -0.6749 -0.0275 -0.0828 -0.1171 -0.0613 0.2319 80. (0.00004) RY*( 5) C 9 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 81. (0.00002) RY*( 6) C 9 s( 0.74%)p 9.02( 6.65%)d99.99( 92.61%) 82. (0.00002) RY*( 7) C 9 s( 0.02%)p99.99( 6.86%)d99.99( 93.13%) 83. (0.00001) RY*( 8) C 9 s( 2.74%)p 0.80( 2.20%)d34.75( 95.06%) 84. (0.00001) RY*( 9) C 9 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 85. (0.00000) RY*(10) C 9 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 86. (0.00051) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0010 -0.0334 0.0198 87. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 90. (0.00050) RY*( 1) H 11 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0308 0.0074 0.0172 91. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.18%)p99.99( 99.82%) 94. (0.00105) RY*( 1) H 12 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0048 0.0830 95. (0.00007) RY*( 2) H 12 s( 1.13%)p87.15( 98.87%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 12 s( 0.09%)p99.99( 99.91%) 98. (0.00303) RY*( 1) C 13 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0015 -0.0104 -0.0168 -0.7665 0.0126 0.5561 0.1500 -0.1090 -0.0587 0.1401 0.2117 99. (0.00297) RY*( 2) C 13 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0768 0.0020 -0.0184 -0.5574 -0.0083 -0.4438 -0.0119 -0.6235 0.0577 0.0769 -0.0701 0.2286 -0.1753 100. (0.00116) RY*( 3) C 13 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0312 0.5257 0.0183 -0.1793 0.0227 -0.2581 -0.0807 -0.0904 0.0660 0.0329 -0.0086 101. (0.00027) RY*( 4) C 13 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0261 -0.5883 -0.0135 0.3099 -0.0176 0.3966 -0.0902 -0.1094 0.0455 0.0955 -0.0439 102. (0.00003) RY*( 5) C 13 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 103. (0.00002) RY*( 6) C 13 s( 2.05%)p 1.16( 2.38%)d46.64( 95.57%) 104. (0.00001) RY*( 7) C 13 s( 2.20%)p 0.13( 0.28%)d44.39( 97.53%) 105. (0.00001) RY*( 8) C 13 s( 1.73%)p 1.12( 1.94%)d55.54( 96.33%) 106. (0.00001) RY*( 9) C 13 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 107. (0.00000) RY*(10) C 13 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 108. (0.00058) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0299 0.0148 -0.0315 109. (0.00005) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 110. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 111. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 112. (0.00055) RY*( 1) H 15 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0217 0.0297 113. (0.00005) RY*( 2) H 15 s( 0.02%)p99.99( 99.98%) 114. (0.00005) RY*( 3) H 15 s( 0.05%)p99.99( 99.95%) 115. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 116. (0.00058) RY*( 1) H 16 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0429 -0.0325 0.0075 117. (0.00005) RY*( 2) H 16 s( 0.12%)p99.99( 99.88%) 118. (0.00005) RY*( 3) H 16 s( 0.01%)p99.99( 99.99%) 119. (0.00000) RY*( 4) H 16 s( 0.22%)p99.99( 99.78%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.33( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 0.0034 0.2208 0.0050 0.7554 -0.0021 -0.5225 0.1673 -0.0845 0.0012 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 -0.0043 -0.6002 -0.0071 -0.3403 -0.0077 -0.6302 -0.0270 -0.1278 0.0664 -0.1008 0.1110 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0833 -0.0025 -0.1200 0.0000 0.0835 -0.0132 0.4135 0.0758 -0.0226 -0.0384 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.85( 84.94%)d 1.99( 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%)d71.92( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.10( 91.34%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 129. (0.00000) RY*(10) O 17 s( 0.04%)p20.27( 0.90%)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 0.0649 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 -0.1713 -0.4225 -0.7582 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 -0.7079 -0.1588 0.5233 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.08998) BD*( 1) N 1 - C 2 ( 32.72%) 0.5720* N 1 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 -0.3146 0.0015 -0.3437 0.0026 0.0092 0.0105 0.0043 0.0088 -0.0045 ( 67.28%) -0.8202* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 0.7171 0.0206 0.3677 0.0077 0.3815 0.0037 0.0247 0.0249 0.0101 0.0185 -0.0102 135. (0.01906) BD*( 1) N 1 - C 5 ( 34.06%) 0.5836* N 1 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.0014 -0.0005 -0.8600 -0.0020 0.0731 0.0001 -0.0007 0.0003 0.0027 0.0153 0.0088 ( 65.94%) -0.8120* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.0007 -0.0008 0.8856 0.0377 -0.0678 -0.0033 -0.0002 -0.0002 0.0052 0.0345 0.0199 136. (0.01841) BD*( 1) N 1 - C 9 ( 33.59%) 0.5796* N 1 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 -0.0387 -0.0008 0.2249 -0.0001 -0.8328 -0.0007 0.0007 -0.0020 0.0074 0.0009 -0.0157 ( 66.41%) -0.8149* C 9 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 0.0366 -0.0001 -0.2282 -0.0105 0.8597 0.0363 0.0005 -0.0027 0.0174 0.0022 -0.0365 137. (0.01703) BD*( 1) N 1 - C 13 ( 34.07%) 0.5837* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 -0.6710 -0.0027 0.3323 -0.0002 0.4273 -0.0002 0.0092 0.0123 -0.0060 -0.0076 0.0025 ( 65.93%) -0.8120* C 13 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 0.6926 0.0276 -0.3416 -0.0153 -0.4366 -0.0200 0.0208 0.0265 -0.0135 -0.0163 0.0056 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 0.0358 -0.0295 -0.8385 0.0147 0.1210 -0.0167 -0.0051 0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0233 -0.0017 139. (0.01894) BD*( 1) C 2 - H 4 ( 37.67%) 0.6137* C 2 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 0.2163 -0.0248 -0.8180 0.0093 0.0006 -0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0029 0.0233 140. (0.00724) BD*( 1) C 2 - O 17 ( 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 -0.6916 -0.0486 0.3347 0.0029 0.4089 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 -0.2699 -0.0071 -0.4223 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 141. (0.00663) BD*( 1) C 5 - H 6 ( 36.33%) 0.6027* C 5 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 -0.2970 -0.0201 -0.4259 0.0081 0.0082 0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0111 142. (0.00477) BD*( 1) C 5 - H 7 ( 36.39%) 0.6032* C 5 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 -0.2890 -0.0205 -0.3422 0.0085 -0.0085 -0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 143. (0.00504) BD*( 1) C 5 - H 8 ( 36.87%) 0.6072* C 5 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 0.1976 0.0241 -0.8342 0.0119 -0.0002 0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0095 0.0209 144. (0.00475) BD*( 1) C 9 - H 10 ( 36.70%) 0.6058* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0474 0.0007 -0.8561 0.0075 0.0380 0.0261 -0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0222 -0.0056 145. (0.00457) BD*( 1) C 9 - H 11 ( 36.68%) 0.6056* C 9 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.7008 0.0109 -0.3618 0.0128 -0.3347 -0.0201 -0.0150 -0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0077 0.0127 146. (0.00645) BD*( 1) C 9 - H 12 ( 35.78%) 0.5982* C 9 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7102 -0.0135 -0.2880 0.0125 -0.3776 -0.0170 0.0122 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0058 0.0124 147. (0.00514) BD*( 1) C 13 - H 14 ( 36.65%) 0.6054* C 13 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 0.2503 -0.0140 -0.8187 0.0009 -0.0015 0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0046 0.0224 148. (0.00457) BD*( 1) C 13 - H 15 ( 36.31%) 0.6025* C 13 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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0070 149. (0.00521) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0445 0.0224 -0.8542 0.0047 0.0634 -0.0135 0.0052 -0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0004 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 -0.6318 -0.0164 0.4383 -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 ======================================================================================== 1. BD ( 1) N 1 - C 2 113.3 203.8 -- -- -- 65.0 27.0 3.4 5. BD ( 1) C 2 - H 3 82.7 274.0 82.8 270.4 3.6 -- -- -- 6. BD ( 1) C 2 - H 4 166.7 82.8 166.6 96.9 3.3 -- -- -- 7. BD ( 1) C 2 - O 17 60.8 156.4 62.0 155.5 1.5 120.6 337.1 1.6 17. BD ( 1) O 17 - H 18 121.8 123.4 118.4 125.3 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.6 220.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.7 50.8 -- -- -- -- 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 / 54. RY*( 1) C 5 1.16 1.51 0.038 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 9 1.22 1.54 0.039 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 13 1.29 1.57 0.040 1. BD ( 1) N 1 - C 2 /121. RY*( 2) O 17 0.55 1.80 0.028 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 5 0.55 0.95 0.020 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 9 0.57 0.95 0.021 1. BD ( 1) N 1 - C 2 /142. BD*( 1) C 5 - H 7 1.23 1.16 0.034 1. BD ( 1) N 1 - C 2 /145. BD*( 1) C 9 - H 11 1.19 1.16 0.033 1. BD ( 1) N 1 - C 2 /148. BD*( 1) C 13 - H 15 1.18 1.16 0.033 2. BD ( 1) N 1 - C 5 / 38. RY*( 3) C 2 1.13 1.69 0.039 2. BD ( 1) N 1 - C 5 / 77. RY*( 2) C 9 0.92 1.59 0.034 2. BD ( 1) N 1 - C 5 / 98. RY*( 1) C 13 1.06 1.61 0.037 2. BD ( 1) N 1 - C 5 /136. BD*( 1) N 1 - C 9 0.67 0.98 0.023 2. BD ( 1) N 1 - C 5 /137. BD*( 1) N 1 - C 13 0.65 0.98 0.023 2. BD ( 1) N 1 - C 5 /138. BD*( 1) C 2 - H 3 0.64 1.19 0.025 2. BD ( 1) N 1 - C 5 /144. BD*( 1) C 9 - H 10 1.05 1.19 0.032 2. BD ( 1) N 1 - C 5 /149. BD*( 1) C 13 - H 16 1.11 1.18 0.032 3. BD ( 1) N 1 - C 9 / 36. RY*( 1) C 2 0.77 1.78 0.033 3. BD ( 1) N 1 - C 9 / 55. RY*( 2) C 5 0.93 1.60 0.034 3. BD ( 1) N 1 - C 9 / 98. RY*( 1) C 13 0.86 1.60 0.033 3. BD ( 1) N 1 - C 9 /135. BD*( 1) N 1 - C 5 0.67 0.97 0.023 3. BD ( 1) N 1 - C 9 /137. BD*( 1) N 1 - C 13 0.66 0.97 0.023 3. BD ( 1) N 1 - C 9 /139. BD*( 1) C 2 - H 4 0.77 1.16 0.027 3. BD ( 1) N 1 - C 9 /143. BD*( 1) C 5 - H 8 1.15 1.17 0.033 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 13 - H 14 1.14 1.18 0.033 4. BD ( 1) N 1 - C 13 / 55. RY*( 2) C 5 0.99 1.60 0.036 4. BD ( 1) N 1 - C 13 / 77. RY*( 2) C 9 1.00 1.59 0.036 4. BD ( 1) N 1 - C 13 /135. BD*( 1) N 1 - C 5 0.68 0.98 0.023 4. BD ( 1) N 1 - C 13 /136. BD*( 1) N 1 - C 9 0.68 0.98 0.023 4. BD ( 1) N 1 - C 13 /140. BD*( 1) C 2 - O 17 1.68 1.06 0.038 4. BD ( 1) N 1 - C 13 /141. BD*( 1) C 5 - H 6 1.09 1.19 0.032 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 9 - H 12 1.01 1.21 0.031 5. BD ( 1) C 2 - H 3 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 2 - H 3 /135. BD*( 1) N 1 - C 5 2.58 0.79 0.040 5. BD ( 1) C 2 - H 3 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 6. BD ( 1) C 2 - H 4 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 2 - H 4 /136. BD*( 1) N 1 - C 9 2.32 0.80 0.039 7. BD ( 1) C 2 - O 17 /137. BD*( 1) N 1 - C 13 0.97 1.14 0.030 8. BD ( 1) C 5 - H 6 /137. BD*( 1) N 1 - C 13 2.76 0.78 0.042 9. BD ( 1) C 5 - H 7 /134. BD*( 1) N 1 - C 2 2.70 0.73 0.040 10. BD ( 1) C 5 - H 8 /136. BD*( 1) N 1 - C 9 2.66 0.78 0.041 11. BD ( 1) C 9 - H 10 /135. BD*( 1) N 1 - C 5 2.67 0.77 0.041 12. BD ( 1) C 9 - H 11 /134. BD*( 1) N 1 - C 2 2.62 0.72 0.040 13. BD ( 1) C 9 - H 12 /137. BD*( 1) N 1 - C 13 2.75 0.77 0.041 14. BD ( 1) C 13 - H 14 /136. BD*( 1) N 1 - C 9 2.69 0.78 0.041 15. BD ( 1) C 13 - H 15 /134. BD*( 1) N 1 - C 2 2.59 0.73 0.040 16. BD ( 1) C 13 - H 16 /135. BD*( 1) N 1 - C 5 2.73 0.78 0.041 17. BD ( 1) O 17 - H 18 / 36. RY*( 1) C 2 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 37. RY*( 2) C 2 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /134. BD*( 1) N 1 - C 2 0.51 0.93 0.020 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 2 - H 3 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 2 - H 4 0.63 1.17 0.024 18. CR ( 1) N 1 / 56. RY*( 3) C 5 0.89 15.31 0.104 18. CR ( 1) N 1 / 78. RY*( 3) C 9 0.85 15.33 0.102 18. CR ( 1) N 1 /100. RY*( 3) C 13 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 17 0.52 10.51 0.066 19. CR ( 1) C 2 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 5 / 64. RY*( 1) H 6 0.57 10.79 0.070 20. CR ( 1) C 5 / 68. RY*( 1) H 7 0.54 10.76 0.068 20. CR ( 1) C 5 / 72. RY*( 1) H 8 0.51 10.76 0.066 21. CR ( 1) C 9 / 33. RY*( 8) N 1 0.78 11.24 0.084 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.52 10.76 0.067 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.52 10.76 0.067 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.61 10.80 0.073 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.52 10.76 0.067 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.54 10.76 0.068 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.53 10.77 0.068 23. CR ( 1) O 17 / 36. RY*( 1) C 2 0.89 20.04 0.119 23. CR ( 1) O 17 / 37. RY*( 2) C 2 0.59 20.18 0.097 23. CR ( 1) O 17 / 38. RY*( 3) C 2 0.91 19.94 0.121 24. LP ( 1) O 17 / 36. RY*( 1) C 2 0.89 1.64 0.034 24. LP ( 1) O 17 / 37. RY*( 2) C 2 0.66 1.78 0.031 24. LP ( 1) O 17 / 38. RY*( 3) C 2 0.71 1.54 0.030 24. LP ( 1) O 17 / 39. RY*( 4) C 2 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 /138. BD*( 1) C 2 - H 3 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 2 - H 4 3.97 1.02 0.057 25. LP ( 2) O 17 / 36. RY*( 1) C 2 0.69 1.37 0.028 25. LP ( 2) O 17 / 37. RY*( 2) C 2 0.70 1.51 0.030 25. LP ( 2) O 17 / 41. RY*( 6) C 2 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 /134. BD*( 1) N 1 - C 2 18.95 0.51 0.088 25. LP ( 2) O 17 /137. BD*( 1) N 1 - C 13 0.58 0.56 0.016 25. LP ( 2) O 17 /138. BD*( 1) C 2 - H 3 2.97 0.77 0.043 25. LP ( 2) O 17 /139. BD*( 1) C 2 - H 4 0.83 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 1.98195 -0.87681 99(v),142(v),76(v),145(v) 148(v),54(v),136(g),135(g) 121(v) 2. BD ( 1) N 1 - C 5 1.98524 -0.90701 38(v),149(v),98(v),144(v) 77(v),136(g),137(g),138(v) 3. BD ( 1) N 1 - C 9 1.98442 -0.89990 143(v),147(v),55(v),98(v) 36(v),139(v),135(g),137(g) 4. BD ( 1) N 1 - C 13 1.98454 -0.90895 140(v),141(v),146(v),77(v) 55(v),135(g),136(g) 5. BD ( 1) C 2 - H 3 1.98441 -0.71933 135(v),150(v),120(v) 6. BD ( 1) C 2 - H 4 1.99024 -0.73185 136(v),120(v) 7. BD ( 1) C 2 - O 17 1.99697 -1.06960 137(v) 8. BD ( 1) C 5 - H 6 1.99098 -0.70876 137(v) 9. BD ( 1) C 5 - H 7 1.99045 -0.70834 134(v) 10. BD ( 1) C 5 - H 8 1.99111 -0.71043 136(v) 11. BD ( 1) C 9 - H 10 1.99083 -0.70257 135(v) 12. BD ( 1) C 9 - H 11 1.99049 -0.70346 134(v) 13. BD ( 1) C 9 - H 12 1.99057 -0.69941 137(v) 14. BD ( 1) C 13 - H 14 1.99084 -0.71067 136(v) 15. BD ( 1) C 13 - H 15 1.99029 -0.70908 134(v) 16. BD ( 1) C 13 - H 16 1.99060 -0.71000 135(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 138(v),36(v),37(v),139(v) 134(v) 18. CR ( 1) N 1 1.99949 -14.46991 56(v),78(v),100(v) 19. CR ( 1) C 2 1.99939 -10.36049 34(v),150(v),140(g) 20. CR ( 1) C 5 1.99946 -10.28732 64(v),68(v),72(v) 21. CR ( 1) C 9 1.99946 -10.28092 33(v),94(v),90(v),86(v) 22. CR ( 1) C 13 1.99946 -10.28936 112(v),116(v),108(v) 23. CR ( 1) O 17 1.99981 -19.16071 38(v),36(v),37(v) 24. LP ( 1) O 17 1.97912 -0.76071 139(v),138(v),36(v),39(v) 38(v),37(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48927 134(v),138(v),131(v),130(v) 41(v),139(v),37(v),36(v) 137(r) 26. RY*( 1) N 1 0.00128 1.23613 27. RY*( 2) N 1 0.00087 1.22364 28. RY*( 3) N 1 0.00068 1.71555 29. RY*( 4) N 1 0.00065 1.77918 30. RY*( 5) N 1 0.00058 2.04191 31. RY*( 6) N 1 0.00055 2.11018 32. RY*( 7) N 1 0.00042 1.94869 33. RY*( 8) N 1 0.00029 0.96154 34. RY*( 9) N 1 0.00020 0.84704 35. RY*( 10) N 1 0.00001 3.81427 36. RY*( 1) C 2 0.00541 0.87670 37. RY*( 2) C 2 0.00513 1.01619 38. RY*( 3) C 2 0.00280 0.78206 39. RY*( 4) C 2 0.00163 1.69188 40. RY*( 5) C 2 0.00103 1.61621 41. RY*( 6) C 2 0.00064 1.34884 42. RY*( 7) C 2 0.00011 2.44970 43. RY*( 8) C 2 0.00002 1.90132 44. RY*( 9) C 2 0.00001 1.96863 45. RY*( 10) C 2 0.00000 3.38875 46. RY*( 1) H 3 0.00124 0.49079 47. RY*( 2) H 3 0.00006 2.17436 48. RY*( 3) H 3 0.00003 2.26206 49. RY*( 4) H 3 0.00001 2.75024 50. RY*( 1) H 4 0.00100 0.47104 51. RY*( 2) H 4 0.00008 2.13097 52. RY*( 3) H 4 0.00004 2.26086 53. RY*( 4) H 4 0.00001 2.76411 54. RY*( 1) C 5 0.00365 0.63239 55. RY*( 2) C 5 0.00306 0.69558 56. RY*( 3) C 5 0.00152 0.84232 57. RY*( 4) C 5 0.00035 0.93834 58. RY*( 5) C 5 0.00005 2.03145 59. RY*( 6) C 5 0.00002 1.88951 60. RY*( 7) C 5 0.00001 2.11936 61. RY*( 8) C 5 0.00001 2.00855 62. RY*( 9) C 5 0.00002 2.42652 63. RY*( 10) C 5 0.00000 3.62327 64. RY*( 1) H 6 0.00140 0.50188 65. RY*( 2) H 6 0.00006 2.17612 66. RY*( 3) H 6 0.00005 2.16895 67. RY*( 4) H 6 0.00000 2.75923 68. RY*( 1) H 7 0.00050 0.47117 69. RY*( 2) H 7 0.00005 2.16747 70. RY*( 3) H 7 0.00006 2.17393 71. RY*( 4) H 7 0.00000 2.77516 72. RY*( 1) H 8 0.00053 0.47121 73. RY*( 2) H 8 0.00006 2.16610 74. RY*( 3) H 8 0.00005 2.15228 75. RY*( 4) H 8 0.00001 2.77998 76. RY*( 1) C 9 0.00335 0.66764 77. RY*( 2) C 9 0.00310 0.68273 78. RY*( 3) C 9 0.00162 0.86322 79. RY*( 4) C 9 0.00031 0.96029 80. RY*( 5) C 9 0.00004 2.12487 81. RY*( 6) C 9 0.00002 1.95571 82. RY*( 7) C 9 0.00002 1.83861 83. RY*( 8) C 9 0.00001 2.25874 84. RY*( 9) C 9 0.00001 2.13422 85. RY*( 10) C 9 0.00000 3.79728 86. RY*( 1) H 10 0.00051 0.48205 87. RY*( 2) H 10 0.00006 2.18104 88. RY*( 3) H 10 0.00005 2.16631 89. RY*( 4) H 10 0.00000 2.78152 90. RY*( 1) H 11 0.00050 0.47668 91. RY*( 2) H 11 0.00006 2.17355 92. RY*( 3) H 11 0.00005 2.16355 93. RY*( 4) H 11 0.00000 2.78925 94. RY*( 1) H 12 0.00105 0.52370 95. RY*( 2) H 12 0.00007 2.19408 96. RY*( 3) H 12 0.00005 2.18585 97. RY*( 4) H 12 0.00001 2.75634 98. RY*( 1) C 13 0.00303 0.69892 99. RY*( 2) C 13 0.00297 0.69440 100. RY*( 3) C 13 0.00116 0.91444 101. RY*( 4) C 13 0.00027 0.85740 102. RY*( 5) C 13 0.00003 1.92791 103. RY*( 6) C 13 0.00002 2.03092 104. RY*( 7) C 13 0.00001 2.12206 105. RY*( 8) C 13 0.00001 1.95684 106. RY*( 9) C 13 0.00001 2.14389 107. RY*( 10) C 13 0.00000 3.86123 108. RY*( 1) H 14 0.00058 0.47413 109. RY*( 2) H 14 0.00005 2.17198 110. RY*( 3) H 14 0.00005 2.16499 111. RY*( 4) H 14 0.00000 2.76850 112. RY*( 1) H 15 0.00055 0.46953 113. RY*( 2) H 15 0.00005 2.17334 114. RY*( 3) H 15 0.00005 2.17096 115. RY*( 4) H 15 0.00000 2.77378 116. RY*( 1) H 16 0.00058 0.47824 117. RY*( 2) H 16 0.00005 2.16891 118. RY*( 3) H 16 0.00005 2.16816 119. RY*( 4) H 16 0.00000 2.76830 120. RY*( 1) O 17 0.00185 1.01104 121. RY*( 2) O 17 0.00125 0.92553 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01346 124. RY*( 5) O 17 0.00000 3.53815 125. RY*( 6) O 17 0.00001 2.20033 126. RY*( 7) O 17 0.00000 2.09331 127. RY*( 8) O 17 0.00001 1.87004 128. RY*( 9) O 17 0.00001 1.90238 129. RY*( 10) O 17 0.00000 2.12948 130. RY*( 1) H 18 0.00123 1.27872 131. RY*( 2) H 18 0.00081 1.83484 132. RY*( 3) H 18 0.00064 1.84278 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) N 1 - C 2 0.08998 0.01918 135. BD*( 1) N 1 - C 5 0.01906 0.07150 136. BD*( 1) N 1 - C 9 0.01841 0.07061 137. BD*( 1) N 1 - C 13 0.01703 0.07162 138. BD*( 1) C 2 - H 3 0.02208 0.27801 139. BD*( 1) C 2 - H 4 0.01894 0.26425 140. BD*( 1) C 2 - O 17 0.00724 0.14642 141. BD*( 1) C 5 - H 6 0.00663 0.28332 142. BD*( 1) C 5 - H 7 0.00477 0.28049 143. BD*( 1) C 5 - H 8 0.00504 0.27345 144. BD*( 1) C 9 - H 10 0.00475 0.28339 145. BD*( 1) C 9 - H 11 0.00457 0.28447 146. BD*( 1) C 9 - H 12 0.00645 0.29788 147. BD*( 1) C 13 - H 14 0.00514 0.27584 148. BD*( 1) C 13 - H 15 0.00457 0.28031 149. BD*( 1) C 13 - H 16 0.00521 0.27739 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\06 -Mar-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[n( ch3)3ch2oh]+ MO Analysis\\1,1\N,0,-0.40009136,0.00967403,-0.00219398\C ,0,0.9050656,-0.56628298,0.61088861\H,0,0.8289451,-1.6477168,0.4728990 1\H,0,0.87351825,-0.31583297,1.67552837\C,0,-0.40109119,1.5091471,0.11 883463\H,0,0.4563572,1.90339613,-0.42449356\H,0,-1.3236802,1.89749103, -0.31270539\H,0,-0.34512849,1.78163064,1.17402554\C,0,-0.465181,-0.380 72712,-1.45861143\H,0,-0.52425625,-1.46741381,-1.52859766\H,0,-1.35249 545,0.07078271,-1.90248751\H,0,0.43712676,-0.02351321,-1.95214333\C,0, -1.57092524,-0.57047577,0.74213046\H,0,-1.52196823,-0.26168227,1.78714 985\H,0,-2.49274456,-0.20198523,0.29162381\H,0,-1.53623889,-1.65828279 ,0.6709006\O,0,2.00465364,-0.08675788,-0.05833071\H,0,2.45676617,0.599 50401,0.45085018\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947122\R MSD=5.215e-09\Dipole=-0.5791032,0.3100445,0.5239453\Quadrupole=0.91465 37,-0.296775,-0.6178788,2.1036977,2.261767,0.238655\PG=C01 [X(C4H12N1O 1)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 16:26:02 2014.