Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\3rdyearlab\Week 2\ohcation_nbo.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # rb3lyp/6-31g(d,p) pop=(nbo,savenbo,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=1,73=1/1,7; 99/5=1,9=1/99; -------- ohcation -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.41464 -0.87385 1.23546 H 0.47209 -1.50374 1.23602 H -0.4208 -0.23079 2.11618 H -1.32053 -1.47901 1.20753 C -0.41475 -0.87382 -1.23545 H -1.32062 -1.47901 -1.20743 H -0.42103 -0.23075 -2.11615 H 0.472 -1.50369 -1.23611 C -1.57509 0.92179 0.00008 H -1.54484 1.54462 0.89468 H -1.54491 1.54466 -0.8945 H -2.483 0.31894 0.0001 N -0.38558 -0.00216 0.00001 C 0.87968 0.84177 -0.00004 H 0.83245 1.47089 -0.89817 H 0.83251 1.47091 0.89809 O 1.93902 -0.05302 -0.00007 H 2.78246 0.42091 -0.00017 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414641 -0.873846 1.235460 2 1 0 0.472094 -1.503740 1.236020 3 1 0 -0.420802 -0.230793 2.116181 4 1 0 -1.320531 -1.479005 1.207529 5 6 0 -0.414754 -0.873821 -1.235445 6 1 0 -1.320624 -1.479007 -1.207428 7 1 0 -0.421031 -0.230751 -2.116153 8 1 0 0.471998 -1.503691 -1.236113 9 6 0 -1.575090 0.921792 0.000080 10 1 0 -1.544841 1.544620 0.894679 11 1 0 -1.544908 1.544660 -0.894495 12 1 0 -2.482995 0.318942 0.000100 13 7 0 -0.385583 -0.002165 0.000014 14 6 0 0.879680 0.841767 -0.000036 15 1 0 0.832445 1.470892 -0.898167 16 1 0 0.832507 1.470905 0.898089 17 8 0 1.939018 -0.053018 -0.000065 18 1 0 2.782458 0.420914 -0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087688 0.000000 3 H 1.090516 1.786712 0.000000 4 H 1.089786 1.793022 1.786951 0.000000 5 C 2.470905 2.700266 3.412758 2.674846 0.000000 6 H 2.674832 3.030658 3.662526 2.414957 1.089787 7 H 3.412759 3.695300 4.232334 3.662527 1.090516 8 H 2.700279 2.472133 3.695299 3.030702 1.087688 9 C 2.469235 3.406129 2.671838 2.699363 2.469236 10 H 2.691182 3.671109 2.430560 3.048032 3.415170 11 H 3.415170 4.230855 3.671515 3.689363 2.691198 12 H 2.688298 3.685406 3.005437 2.458012 2.688285 13 N 1.512283 2.125570 2.128773 2.124448 1.512281 14 C 2.478920 2.682418 2.705552 3.418351 2.478919 15 H 3.406668 3.678729 3.681393 4.215585 2.677114 16 H 2.677136 3.015395 2.439325 3.665146 3.406665 17 O 2.782084 2.405071 3.174721 3.757178 2.782108 18 H 3.663963 3.251191 3.894167 4.680037 3.663934 6 7 8 9 10 6 H 0.000000 7 H 1.786951 0.000000 8 H 1.793022 1.786714 0.000000 9 C 2.699382 2.671825 3.406129 0.000000 10 H 3.689370 3.671512 4.230853 1.090476 0.000000 11 H 3.048080 2.430562 3.671111 1.090477 1.789174 12 H 2.458018 3.005393 3.685404 1.089826 1.784010 13 N 2.124448 2.128772 2.125567 1.506195 2.129988 14 C 3.418351 2.705568 2.682399 2.456074 2.678212 15 H 3.665140 2.439320 3.015340 2.627658 2.978460 16 H 4.215585 3.681392 3.678724 2.627636 2.378493 17 O 3.757185 3.174783 2.405081 3.646808 3.935771 18 H 4.680006 3.894149 3.251137 4.386241 4.559494 11 12 13 14 15 11 H 0.000000 12 H 1.784010 0.000000 13 N 2.129988 2.121850 0.000000 14 C 2.678198 3.403077 1.520892 0.000000 15 H 2.378500 3.622985 2.111923 1.097574 0.000000 16 H 2.978406 3.622976 2.111923 1.097574 1.796256 17 O 3.935775 4.437630 2.325157 1.386664 2.086479 18 H 4.559465 5.266441 3.196167 1.948764 2.389855 16 17 18 16 H 0.000000 17 O 2.086478 0.000000 18 H 2.389908 0.967472 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414641 -0.873846 1.235460 2 1 0 0.472094 -1.503740 1.236020 3 1 0 -0.420802 -0.230793 2.116181 4 1 0 -1.320531 -1.479005 1.207529 5 6 0 -0.414754 -0.873821 -1.235445 6 1 0 -1.320624 -1.479007 -1.207428 7 1 0 -0.421031 -0.230751 -2.116153 8 1 0 0.471998 -1.503691 -1.236113 9 6 0 -1.575090 0.921792 0.000080 10 1 0 -1.544841 1.544620 0.894679 11 1 0 -1.544908 1.544660 -0.894495 12 1 0 -2.482995 0.318942 0.000100 13 7 0 -0.385583 -0.002165 0.000014 14 6 0 0.879680 0.841767 -0.000036 15 1 0 0.832445 1.470892 -0.898167 16 1 0 0.832507 1.470905 0.898089 17 8 0 1.939018 -0.053018 -0.000065 18 1 0 2.782458 0.420914 -0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734161 2.7358300 2.7259220 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 286.0253021357 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= 4.61D-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) = -289.393199915 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -- -19.34189 -14.64138 -10.46951 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06443 -0.06433 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01403 -0.00496 Alpha virt. eigenvalues -- -0.00466 0.00336 0.01532 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06477 0.29043 0.29935 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33190 0.37566 0.42041 0.42701 Alpha virt. eigenvalues -- 0.47075 0.52042 0.55410 0.55675 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67186 0.67427 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72178 0.72900 Alpha virt. eigenvalues -- 0.73568 0.74560 0.75322 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00390 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29341 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41966 1.44996 1.56042 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63681 1.64524 1.65713 1.67055 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76668 1.79021 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93540 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23956 2.35181 2.37440 2.40694 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49905 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98219 3.04610 3.05590 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32486 3.83873 Alpha virt. eigenvalues -- 4.00486 4.32687 4.33582 4.34328 4.34532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34189 -14.64138 -10.46951 -10.41282 -10.40387 1 1 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.69059 2 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.03498 3 2PX 0.00006 0.00000 -0.00012 0.00010 0.00003 4 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00034 5 2PZ -0.00003 -0.00021 -0.00001 0.00000 0.00058 6 3S 0.00031 -0.00027 0.00182 0.00158 0.01207 7 3PX 0.00001 -0.00003 0.00125 -0.00106 0.00001 8 3PY -0.00036 -0.00005 0.00101 0.00101 0.00004 9 3PZ -0.00003 0.00008 -0.00020 -0.00017 -0.00160 10 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00603 11 4YY 0.00001 0.00010 -0.00009 -0.00005 0.00606 12 4ZZ 0.00002 0.00019 -0.00012 -0.00011 0.00622 13 4XY 0.00001 0.00000 0.00008 -0.00007 0.00000 14 4XZ 0.00000 0.00000 -0.00006 0.00005 0.00000 15 4YZ 0.00002 -0.00014 -0.00006 -0.00006 -0.00005 16 2 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00007 17 2S -0.00059 0.00000 -0.00043 0.00064 -0.00207 18 3PX 0.00001 0.00001 -0.00005 -0.00002 -0.00008 19 3PY -0.00006 -0.00004 -0.00006 0.00001 0.00006 20 3PZ 0.00003 0.00004 -0.00001 0.00000 0.00009 21 3 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00008 22 2S 0.00017 -0.00004 -0.00048 -0.00047 -0.00133 23 3PX 0.00002 0.00000 -0.00008 0.00007 0.00000 24 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00012 25 3PZ -0.00002 0.00005 0.00003 0.00002 -0.00008 26 4 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00006 27 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00205 28 3PX -0.00003 -0.00001 0.00002 0.00006 0.00010 29 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00008 30 3PZ -0.00001 0.00004 0.00001 0.00000 0.00009 31 5 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.71363 32 2S -0.00002 -0.00002 -0.00047 -0.00044 0.03613 33 2PX 0.00006 0.00000 -0.00012 0.00010 -0.00003 34 2PY 0.00003 0.00016 -0.00010 -0.00009 0.00036 35 2PZ 0.00003 0.00021 0.00001 0.00000 0.00059 36 3S 0.00031 -0.00027 0.00182 0.00158 -0.01240 37 3PX 0.00001 -0.00003 0.00125 -0.00106 -0.00001 38 3PY -0.00036 -0.00005 0.00101 0.00101 -0.00008 39 3PZ 0.00003 -0.00008 0.00020 0.00017 -0.00159 40 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00624 41 4YY 0.00001 0.00010 -0.00009 -0.00005 -0.00627 42 4ZZ 0.00002 0.00019 -0.00012 -0.00011 -0.00643 43 4XY 0.00001 0.00000 0.00008 -0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 45 4YZ -0.00002 0.00014 0.00006 0.00006 -0.00005 46 6 H 1S -0.00005 -0.00002 0.00006 -0.00014 0.00005 47 2S -0.00014 -0.00004 0.00065 -0.00041 0.00210 48 3PX -0.00003 -0.00001 0.00002 0.00006 -0.00010 49 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 50 3PZ 0.00001 -0.00004 -0.00001 0.00000 0.00009 51 7 H 1S -0.00001 -0.00001 -0.00018 -0.00016 -0.00008 52 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00140 53 3PX 0.00002 0.00000 -0.00008 0.00007 0.00000 54 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00012 55 3PZ 0.00002 -0.00005 -0.00003 -0.00002 -0.00008 56 8 H 1S 0.00009 -0.00002 -0.00016 0.00004 0.00006 57 2S -0.00059 0.00000 -0.00043 0.00064 0.00212 58 3PX 0.00001 0.00001 -0.00005 -0.00002 0.00008 59 3PY -0.00006 -0.00004 -0.00006 0.00001 -0.00006 60 3PZ -0.00003 -0.00004 0.00001 0.00000 0.00009 61 9 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00001 62 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00001 63 2PX -0.00003 0.00022 -0.00012 0.00072 0.00000 64 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 66 3S -0.00046 -0.00008 0.00131 -0.01586 0.00004 67 3PX -0.00028 -0.00001 0.00103 -0.00114 0.00000 68 3PY -0.00007 0.00002 0.00068 0.00073 -0.00002 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 70 4XX -0.00004 0.00018 0.00001 -0.00891 0.00000 71 4YY 0.00002 0.00011 -0.00013 -0.00886 0.00000 72 4ZZ -0.00001 0.00001 -0.00014 -0.00880 0.00000 73 4XY 0.00000 -0.00015 0.00004 0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00014 77 2S 0.00006 -0.00004 -0.00048 0.00249 0.00072 78 3PX 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-0.00014 0.00084 0.00036 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 100 4XX -0.00013 -0.00837 -0.00024 -0.00024 0.00000 101 4YY -0.00005 -0.00837 -0.00011 -0.00014 0.00000 102 4ZZ -0.00003 -0.00836 -0.00005 0.00003 -0.00001 103 4XY 0.00003 0.00000 -0.00019 0.00025 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 106 14 C 1S 0.00000 -0.00001 0.99312 0.00000 0.00000 107 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00001 108 2PX 0.00026 -0.00020 -0.00022 0.00006 0.00000 109 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00018 111 3S -0.00209 0.00013 -0.01607 0.00112 0.00004 112 3PX -0.00034 0.00003 0.00158 -0.00162 0.00000 113 3PY 0.00099 -0.00011 0.00127 0.00092 -0.00002 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00181 115 4XX 0.00006 0.00019 -0.00862 0.00000 0.00000 116 4YY 0.00009 0.00010 -0.00860 -0.00017 0.00000 117 4ZZ 0.00002 -0.00001 -0.00861 -0.00014 0.00000 118 4XY 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2S -0.00019 -0.00123 -0.00002 0.00000 0.00000 148 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07453 132 2S -0.04065 0.49370 133 2PX 0.00000 0.00000 0.52938 134 2PY 0.00000 0.00000 0.00000 0.65605 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.84714 136 3S -0.03939 0.42803 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13019 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.20534 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.30919 140 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 141 4YY -0.00035 -0.00626 0.00000 0.00000 0.00000 142 4ZZ -0.00038 -0.00579 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 -0.00142 0.02360 0.06629 0.02280 0.00000 147 2S 0.00019 -0.00369 0.01694 0.00553 0.00000 148 3PX -0.00039 0.00504 0.00351 0.00369 0.00000 149 3PY -0.00016 0.00211 0.00317 0.00015 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 137 138 139 140 136 3S 0.72129 137 3PX 0.00000 0.13041 138 3PY 0.00000 0.00000 0.25719 139 3PZ 0.00000 0.00000 0.00000 0.45138 140 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 141 4YY -0.01919 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 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 0.01809 0.06527 0.03009 0.00000 0.00007 147 2S -0.02790 0.02795 0.01208 0.00000 0.00003 148 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 149 3PY 0.00222 0.00104 0.00120 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00001 0.00040 143 4XY 0.00000 0.00000 0.00141 144 4XZ 0.00000 0.00000 0.00000 0.00011 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 146 18 H 1S 0.00253 -0.00061 0.00339 0.00000 0.00000 147 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 148 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 149 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.05515 0.04126 148 3PX 0.00000 0.00000 0.00155 149 3PY 0.00000 0.00000 0.00000 0.00088 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69514 3 2PX 0.77343 4 2PY 0.69760 5 2PZ 0.62069 6 3S 0.60696 7 3PX 0.35295 8 3PY 0.27622 9 3PZ 0.18521 10 4XX -0.00813 11 4YY -0.01197 12 4ZZ -0.00591 13 4XY 0.00963 14 4XZ 0.00177 15 4YZ 0.01381 16 2 H 1S 0.52152 17 2S 0.26149 18 3PX 0.00655 19 3PY 0.00403 20 3PZ 0.00167 21 3 H 1S 0.52702 22 2S 0.28865 23 3PX 0.00235 24 3PY 0.00343 25 3PZ 0.00609 26 4 H 1S 0.52646 27 2S 0.28501 28 3PX 0.00610 29 3PY 0.00411 30 3PZ 0.00165 31 5 C 1S 1.99208 32 2S 0.69514 33 2PX 0.77343 34 2PY 0.69760 35 2PZ 0.62069 36 3S 0.60696 37 3PX 0.35295 38 3PY 0.27622 39 3PZ 0.18521 40 4XX -0.00813 41 4YY -0.01197 42 4ZZ -0.00591 43 4XY 0.00963 44 4XZ 0.00177 45 4YZ 0.01381 46 6 H 1S 0.52646 47 2S 0.28500 48 3PX 0.00610 49 3PY 0.00411 50 3PZ 0.00165 51 7 H 1S 0.52702 52 2S 0.28865 53 3PX 0.00235 54 3PY 0.00343 55 3PZ 0.00609 56 8 H 1S 0.52152 57 2S 0.26149 58 3PX 0.00655 59 3PY 0.00403 60 3PZ 0.00167 61 9 C 1S 1.99208 62 2S 0.69429 63 2PX 0.63828 64 2PY 0.69016 65 2PZ 0.76541 66 3S 0.60590 67 3PX 0.20389 68 3PY 0.26129 69 3PZ 0.34800 70 4XX -0.00575 71 4YY -0.01177 72 4ZZ -0.00862 73 4XY 0.01363 74 4XZ 0.00179 75 4YZ 0.01028 76 10 H 1S 0.52591 77 2S 0.28221 78 3PX 0.00173 79 3PY 0.00414 80 3PZ 0.00602 81 11 H 1S 0.52591 82 2S 0.28222 83 3PX 0.00173 84 3PY 0.00414 85 3PZ 0.00602 86 12 H 1S 0.52476 87 2S 0.27835 88 3PX 0.00634 89 3PY 0.00326 90 3PZ 0.00230 91 13 N 1S 1.99178 92 2S 0.78122 93 2PX 0.82308 94 2PY 0.82186 95 2PZ 0.82835 96 3S 0.89125 97 3PX 0.40698 98 3PY 0.41586 99 3PZ 0.42859 100 4XX -0.00363 101 4YY -0.00533 102 4ZZ -0.00283 103 4XY 0.01264 104 4XZ 0.00790 105 4YZ 0.01221 106 14 C 1S 1.99216 107 2S 0.70381 108 2PX 0.56925 109 2PY 0.65569 110 2PZ 0.78721 111 3S 0.47870 112 3PX 0.09688 113 3PY 0.16372 114 3PZ 0.31156 115 4XX 0.00297 116 4YY -0.00697 117 4ZZ -0.00953 118 4XY 0.02305 119 4XZ 0.00919 120 4YZ 0.01946 121 15 H 1S 0.53670 122 2S 0.29772 123 3PX 0.00114 124 3PY 0.00397 125 3PZ 0.00611 126 16 H 1S 0.53670 127 2S 0.29772 128 3PX 0.00114 129 3PY 0.00397 130 3PZ 0.00611 131 17 O 1S 1.99237 132 2S 0.89055 133 2PX 0.81759 134 2PY 0.95672 135 2PZ 1.16569 136 3S 0.98311 137 3PX 0.39759 138 3PY 0.57044 139 3PZ 0.74427 140 4XX 0.00646 141 4YY -0.00705 142 4ZZ -0.01413 143 4XY 0.01098 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47960 147 2S 0.11795 148 3PX 0.01866 149 3PY 0.01081 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939467 0.390762 0.387620 0.390354 -0.046397 -0.003539 2 H 0.390762 0.467682 -0.021477 -0.021766 -0.002390 -0.000407 3 H 0.387620 -0.021477 0.510666 -0.024496 0.003830 0.000046 4 H 0.390354 -0.021766 -0.024496 0.505818 -0.003539 0.003266 5 C -0.046397 -0.002390 0.003830 -0.003539 4.939468 0.390354 6 H -0.003539 -0.000407 0.000046 0.003266 0.390354 0.505817 7 H 0.003830 0.000030 -0.000202 0.000046 0.387620 -0.024496 8 H -0.002390 0.002610 0.000030 -0.000407 0.390762 -0.021766 9 C -0.042144 0.003522 -0.002980 -0.003230 -0.042144 -0.003230 10 H -0.003442 0.000012 0.003297 -0.000391 0.004011 0.000021 11 H 0.004011 -0.000179 0.000014 0.000021 -0.003442 -0.000391 12 H -0.003015 0.000018 -0.000421 0.003156 -0.003015 0.003155 13 N 0.228417 -0.027519 -0.029473 -0.029375 0.228416 -0.029375 14 C -0.038981 -0.005761 -0.002216 0.003905 -0.038980 0.003905 15 H 0.005102 0.000275 -0.000080 -0.000135 -0.007942 -0.000082 16 H -0.007942 -0.000192 0.004101 -0.000082 0.005102 -0.000135 17 O -0.002414 0.010293 -0.000690 0.000195 -0.002414 0.000195 18 H 0.000177 -0.000243 -0.000026 0.000000 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003830 -0.002390 -0.042144 -0.003442 0.004011 -0.003015 2 H 0.000030 0.002610 0.003522 0.000012 -0.000179 0.000018 3 H -0.000202 0.000030 -0.002980 0.003297 0.000014 -0.000421 4 H 0.000046 -0.000407 -0.003230 -0.000391 0.000021 0.003156 5 C 0.387620 0.390762 -0.042144 0.004011 -0.003442 -0.003015 6 H -0.024496 -0.021766 -0.003230 0.000021 -0.000391 0.003155 7 H 0.510667 -0.021478 -0.002980 0.000014 0.003297 -0.000422 8 H -0.021478 0.467684 0.003522 -0.000179 0.000012 0.000018 9 C -0.002980 0.003522 4.919898 0.388997 0.388997 0.392236 10 H 0.000014 -0.000179 0.388997 0.502739 -0.023727 -0.022781 11 H 0.003297 0.000012 0.388997 -0.023727 0.502741 -0.022781 12 H -0.000422 0.000018 0.392236 -0.022781 -0.022781 0.493770 13 N -0.029473 -0.027520 0.240364 -0.028889 -0.028889 -0.028202 14 C -0.002216 -0.005761 -0.041655 -0.003427 -0.003427 0.003578 15 H 0.004101 -0.000192 -0.001168 -0.000773 0.004544 -0.000104 16 H -0.000080 0.000275 -0.001167 0.004544 -0.000774 -0.000104 17 O -0.000690 0.010294 0.002133 0.000007 0.000007 -0.000078 18 H -0.000026 -0.000243 -0.000130 -0.000003 -0.000003 0.000004 13 14 15 16 17 18 1 C 0.228417 -0.038981 0.005102 -0.007942 -0.002414 0.000177 2 H -0.027519 -0.005761 0.000275 -0.000192 0.010293 -0.000243 3 H -0.029473 -0.002216 -0.000080 0.004101 -0.000690 -0.000026 4 H -0.029375 0.003905 -0.000135 -0.000082 0.000195 0.000000 5 C 0.228416 -0.038980 -0.007942 0.005102 -0.002414 0.000177 6 H -0.029375 0.003905 -0.000082 -0.000135 0.000195 0.000000 7 H -0.029473 -0.002216 0.004101 -0.000080 -0.000690 -0.000026 8 H -0.027520 -0.005761 -0.000192 0.000275 0.010294 -0.000243 9 C 0.240364 -0.041655 -0.001168 -0.001167 0.002133 -0.000130 10 H -0.028889 -0.003427 -0.000773 0.004544 0.000007 -0.000003 11 H -0.028889 -0.003427 0.004544 -0.000774 0.000007 -0.000003 12 H -0.028202 0.003578 -0.000104 -0.000104 -0.000078 0.000004 13 N 6.878222 0.221542 -0.036484 -0.036487 -0.060040 0.004694 14 C 0.221542 4.703023 0.385501 0.385503 0.251808 -0.019181 15 H -0.036484 0.385501 0.577873 -0.046734 -0.035974 -0.002099 16 H -0.036487 0.385503 -0.046734 0.577874 -0.035975 -0.002097 17 O -0.060040 0.251808 -0.035974 -0.035975 8.082816 0.299670 18 H 0.004694 -0.019181 -0.002099 -0.002097 0.299670 0.356667 Mulliken charges: 1 1 C -0.199477 2 H 0.204729 3 H 0.172458 4 H 0.176662 5 C -0.199478 6 H 0.176662 7 H 0.172457 8 H 0.204728 9 C -0.198841 10 H 0.179970 11 H 0.179969 12 H 0.184988 13 N -0.409928 14 C 0.202840 15 H 0.154369 16 H 0.154370 17 O -0.519142 18 H 0.362663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354372 5 C 0.354369 9 C 0.346087 13 N -0.409928 14 C 0.511579 17 O -0.156479 Electronic spatial extent (au): = 601.2119 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8161 Y= 1.3514 Z= -0.0001 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3514 ZZ= -31.3130 XY= 3.2062 XZ= -0.0007 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= 3.2062 XZ= -0.0007 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7942 YYY= 0.1128 ZZZ= 0.0000 XYY= 0.8880 XXY= 9.3876 XXZ= -0.0022 XZZ= -0.5615 YZZ= -1.1623 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4741 YYYY= -186.6334 ZZZZ= -177.3314 XXXY= 21.9658 XXXZ= -0.0050 YYYX= 0.4782 YYYZ= -0.0002 ZZZX= 0.0037 ZZZY= 0.0001 XXYY= -77.1473 XXZZ= -90.6021 YYZZ= -56.1542 XXYZ= -0.0012 YYXZ= 0.0007 ZZXY= 0.5373 N-N= 2.860253021357D+02 E-N=-1.234263529127D+03 KE= 2.866393431750D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341888 29.027386 2 O -14.641385 21.960143 3 O -10.469511 15.888910 4 O -10.412816 15.883956 5 O -10.403867 15.884850 6 O -10.403858 15.882947 7 O -1.238861 2.276590 8 O -1.173835 2.059863 9 O -0.922161 1.421068 10 O -0.917050 1.418305 11 O -0.906926 1.625639 12 O -0.796920 1.572910 13 O -0.731832 1.476258 14 O -0.699665 1.185374 15 O -0.699191 1.415303 16 O -0.661024 1.438268 17 O -0.639198 1.176307 18 O -0.602716 1.154358 19 O -0.589602 1.239632 20 O -0.584217 1.428159 21 O -0.574604 1.178836 22 O -0.571195 1.184454 23 O -0.570994 1.295828 24 O -0.540913 2.048088 25 O -0.466278 2.196243 26 V -0.119921 1.131138 27 V -0.091791 1.447962 28 V -0.064428 1.306113 29 V -0.064335 1.240184 30 V -0.059903 1.836243 31 V -0.044760 1.485034 32 V -0.024521 1.343769 33 V -0.019873 1.485498 34 V -0.014034 1.510136 35 V -0.004964 1.220752 36 V -0.004658 0.951160 37 V 0.003358 1.254122 38 V 0.015320 1.318930 39 V 0.022024 1.274314 40 V 0.040106 1.083954 41 V 0.052682 1.138361 42 V 0.064767 1.969011 43 V 0.290427 1.780011 44 V 0.299353 1.803923 45 V 0.302794 1.831881 46 V 0.324443 1.761617 47 V 0.331904 2.415850 48 V 0.375655 2.472382 49 V 0.420413 1.799513 50 V 0.427012 1.846854 51 V 0.470754 1.902122 52 V 0.520424 2.341911 53 V 0.554097 2.677427 54 V 0.556751 2.667259 55 V 0.579830 2.428229 56 V 0.621920 2.509111 57 V 0.624550 2.290606 58 V 0.639784 2.284084 59 V 0.671856 2.358600 60 V 0.674271 2.183759 61 V 0.691632 2.361699 62 V 0.700303 2.309039 63 V 0.712645 2.377194 64 V 0.721785 2.394646 65 V 0.728998 2.427908 66 V 0.735681 2.570311 67 V 0.745598 2.435811 68 V 0.753217 2.488339 69 V 0.780650 2.506423 70 V 0.784765 2.518051 71 V 0.848342 2.865008 72 V 0.893210 2.926919 73 V 1.003895 2.536773 74 V 1.045208 2.355130 75 V 1.136128 2.515389 76 V 1.160788 2.801084 77 V 1.249472 2.413871 78 V 1.280056 2.545787 79 V 1.293414 2.551379 80 V 1.311493 2.564513 81 V 1.312296 2.582536 82 V 1.419659 2.739872 83 V 1.449955 2.715965 84 V 1.560423 3.156033 85 V 1.621543 3.234154 86 V 1.623950 3.018605 87 V 1.636807 3.186276 88 V 1.645242 3.120599 89 V 1.657125 3.002247 90 V 1.670549 3.364055 91 V 1.682332 3.469909 92 V 1.708708 3.257080 93 V 1.766681 3.089948 94 V 1.790205 3.328316 95 V 1.829155 2.922075 96 V 1.829315 2.878137 97 V 1.846370 2.866164 98 V 1.868541 3.211336 99 V 1.869902 3.231836 100 V 1.882359 3.363662 101 V 1.912583 3.235501 102 V 1.919827 3.515618 103 V 1.926360 3.293280 104 V 1.929471 3.212582 105 V 1.935405 3.166442 106 V 1.970718 3.355527 107 V 2.099431 3.443512 108 V 2.117273 3.453731 109 V 2.158147 3.542529 110 V 2.214882 3.348941 111 V 2.234229 3.362223 112 V 2.239564 3.690750 113 V 2.351813 3.580408 114 V 2.374404 3.659090 115 V 2.406937 3.745440 116 V 2.433942 3.654049 117 V 2.451042 3.655259 118 V 2.468717 3.661963 119 V 2.469691 3.702061 120 V 2.474929 3.674396 121 V 2.499047 3.656473 122 V 2.507554 3.847824 123 V 2.540442 3.893769 124 V 2.633604 3.879761 125 V 2.673462 3.794904 126 V 2.689691 4.336952 127 V 2.701405 4.026919 128 V 2.713379 4.014579 129 V 2.743792 4.160871 130 V 2.746111 4.171849 131 V 2.754072 4.169811 132 V 2.834530 4.384220 133 V 2.982190 4.939520 134 V 3.046097 4.962160 135 V 3.055901 4.959665 136 V 3.074321 5.011719 137 V 3.214372 5.057981 138 V 3.220778 5.059209 139 V 3.230661 5.204688 140 V 3.243894 5.087878 141 V 3.249013 5.209098 142 V 3.280461 6.125576 143 V 3.312002 5.132936 144 V 3.324856 5.144094 145 V 3.838732 9.733361 146 V 4.004858 10.378085 147 V 4.326868 10.238203 148 V 4.335822 10.145124 149 V 4.343281 10.119804 150 V 4.345324 10.146592 Total kinetic energy from orbitals= 2.866393431750D+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: ohcation Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28092 2 C 1 S Val( 2S) 1.11672 -0.46690 3 C 1 S Ryd( 3S) 0.00136 1.11703 4 C 1 S Ryd( 4S) 0.00002 4.14433 5 C 1 px Val( 2p) 1.29391 -0.29132 6 C 1 px Ryd( 3p) 0.00344 0.53649 7 C 1 py Val( 2p) 1.12296 -0.27935 8 C 1 py Ryd( 3p) 0.00343 0.49279 9 C 1 pz Val( 2p) 0.93983 -0.26529 10 C 1 pz Ryd( 3p) 0.00318 0.44932 11 C 1 dxy Ryd( 3d) 0.00089 2.35293 12 C 1 dxz Ryd( 3d) 0.00015 1.87037 13 C 1 dyz Ryd( 3d) 0.00136 2.21014 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.99001 15 C 1 dz2 Ryd( 3d) 0.00084 2.15992 16 H 2 S Val( 1S) 0.71313 -0.06489 17 H 2 S Ryd( 2S) 0.00090 0.50214 18 H 2 px Ryd( 2p) 0.00030 2.62758 19 H 2 py Ryd( 2p) 0.00017 2.40891 20 H 2 pz Ryd( 2p) 0.00006 2.13729 21 H 3 S Val( 1S) 0.73532 -0.08813 22 H 3 S Ryd( 2S) 0.00050 0.48548 23 H 3 px Ryd( 2p) 0.00006 2.17972 24 H 3 py Ryd( 2p) 0.00012 2.36448 25 H 3 pz Ryd( 2p) 0.00032 2.58331 26 H 4 S Val( 1S) 0.73285 -0.08589 27 H 4 S Ryd( 2S) 0.00050 0.48332 28 H 4 px Ryd( 2p) 0.00026 2.63401 29 H 4 py Ryd( 2p) 0.00018 2.37136 30 H 4 pz Ryd( 2p) 0.00005 2.12332 31 C 5 S Cor( 1S) 1.99946 -10.28092 32 C 5 S Val( 2S) 1.11672 -0.46690 33 C 5 S Ryd( 3S) 0.00136 1.11703 34 C 5 S Ryd( 4S) 0.00002 4.14433 35 C 5 px Val( 2p) 1.29391 -0.29132 36 C 5 px Ryd( 3p) 0.00344 0.53648 37 C 5 py Val( 2p) 1.12296 -0.27936 38 C 5 py Ryd( 3p) 0.00343 0.49279 39 C 5 pz Val( 2p) 0.93982 -0.26529 40 C 5 pz Ryd( 3p) 0.00318 0.44931 41 C 5 dxy Ryd( 3d) 0.00089 2.35293 42 C 5 dxz Ryd( 3d) 0.00015 1.87038 43 C 5 dyz Ryd( 3d) 0.00136 2.21014 44 C 5 dx2y2 Ryd( 3d) 0.00045 1.99000 45 C 5 dz2 Ryd( 3d) 0.00084 2.15991 46 H 6 S Val( 1S) 0.73285 -0.08589 47 H 6 S Ryd( 2S) 0.00050 0.48332 48 H 6 px Ryd( 2p) 0.00026 2.63399 49 H 6 py Ryd( 2p) 0.00018 2.37138 50 H 6 pz Ryd( 2p) 0.00005 2.12331 51 H 7 S Val( 1S) 0.73532 -0.08814 52 H 7 S Ryd( 2S) 0.00050 0.48547 53 H 7 px Ryd( 2p) 0.00006 2.17972 54 H 7 py Ryd( 2p) 0.00012 2.36450 55 H 7 pz Ryd( 2p) 0.00032 2.58329 56 H 8 S Val( 1S) 0.71313 -0.06489 57 H 8 S Ryd( 2S) 0.00090 0.50214 58 H 8 px Ryd( 2p) 0.00030 2.62760 59 H 8 py Ryd( 2p) 0.00017 2.40889 60 H 8 pz Ryd( 2p) 0.00006 2.13730 61 C 9 S Cor( 1S) 1.99946 -10.28977 62 C 9 S Val( 2S) 1.11281 -0.47430 63 C 9 S Ryd( 3S) 0.00115 1.11909 64 C 9 S Ryd( 4S) 0.00002 4.13629 65 C 9 px Val( 2p) 0.97524 -0.27671 66 C 9 px Ryd( 3p) 0.00302 0.44868 67 C 9 py Val( 2p) 1.10039 -0.28567 68 C 9 py Ryd( 3p) 0.00323 0.47776 69 C 9 pz Val( 2p) 1.28654 -0.30007 70 C 9 pz Ryd( 3p) 0.00296 0.52828 71 C 9 dxy Ryd( 3d) 0.00132 2.20167 72 C 9 dxz Ryd( 3d) 0.00017 1.86229 73 C 9 dyz Ryd( 3d) 0.00096 2.33558 74 C 9 dx2y2 Ryd( 3d) 0.00038 1.96431 75 C 9 dz2 Ryd( 3d) 0.00091 2.17822 76 H 10 S Val( 1S) 0.73086 -0.09211 77 H 10 S Ryd( 2S) 0.00061 0.47865 78 H 10 px Ryd( 2p) 0.00006 2.12304 79 H 10 py Ryd( 2p) 0.00019 2.37440 80 H 10 pz Ryd( 2p) 0.00026 2.61198 81 H 11 S Val( 1S) 0.73086 -0.09211 82 H 11 S Ryd( 2S) 0.00061 0.47865 83 H 11 px Ryd( 2p) 0.00006 2.12303 84 H 11 py Ryd( 2p) 0.00019 2.37442 85 H 11 pz Ryd( 2p) 0.00026 2.61195 86 H 12 S Val( 1S) 0.72506 -0.08763 87 H 12 S Ryd( 2S) 0.00050 0.47570 88 H 12 px Ryd( 2p) 0.00032 2.61159 89 H 12 py Ryd( 2p) 0.00012 2.33483 90 H 12 pz Ryd( 2p) 0.00006 2.17369 91 N 13 S Cor( 1S) 1.99949 -14.47236 92 N 13 S Val( 2S) 1.26413 -0.81685 93 N 13 S Ryd( 3S) 0.00086 1.53612 94 N 13 S Ryd( 4S) 0.00001 3.89335 95 N 13 px Val( 2p) 1.34253 -0.49417 96 N 13 px Ryd( 3p) 0.00069 0.79670 97 N 13 py Val( 2p) 1.34777 -0.49327 98 N 13 py Ryd( 3p) 0.00079 0.80870 99 N 13 pz Val( 2p) 1.35191 -0.49179 100 N 13 pz Ryd( 3p) 0.00037 0.80501 101 N 13 dxy Ryd( 3d) 0.00112 2.15422 102 N 13 dxz Ryd( 3d) 0.00071 1.72412 103 N 13 dyz Ryd( 3d) 0.00104 2.14389 104 N 13 dx2y2 Ryd( 3d) 0.00062 1.81866 105 N 13 dz2 Ryd( 3d) 0.00101 2.04661 106 C 14 S Cor( 1S) 1.99938 -10.35791 107 C 14 S Val( 2S) 1.01715 -0.45742 108 C 14 S Ryd( 3S) 0.00451 1.05938 109 C 14 S Ryd( 4S) 0.00007 4.14795 110 C 14 px Val( 2p) 0.68088 -0.26714 111 C 14 px Ryd( 3p) 0.00343 0.43729 112 C 14 py Val( 2p) 0.92303 -0.27694 113 C 14 py Ryd( 3p) 0.00369 0.46373 114 C 14 pz Val( 2p) 1.26164 -0.30454 115 C 14 pz Ryd( 3p) 0.00415 0.63607 116 C 14 dxy Ryd( 3d) 0.00235 2.10336 117 C 14 dxz Ryd( 3d) 0.00124 1.84774 118 C 14 dyz Ryd( 3d) 0.00185 2.31663 119 C 14 dx2y2 Ryd( 3d) 0.00145 1.96790 120 C 14 dz2 Ryd( 3d) 0.00122 2.11181 121 H 15 S Val( 1S) 0.76411 -0.10992 122 H 15 S Ryd( 2S) 0.00144 0.46552 123 H 15 px Ryd( 2p) 0.00006 2.15024 124 H 15 py Ryd( 2p) 0.00019 2.44124 125 H 15 pz Ryd( 2p) 0.00034 2.60551 126 H 16 S Val( 1S) 0.76411 -0.10992 127 H 16 S Ryd( 2S) 0.00144 0.46552 128 H 16 px Ryd( 2p) 0.00006 2.15023 129 H 16 py Ryd( 2p) 0.00019 2.44125 130 H 16 pz Ryd( 2p) 0.00034 2.60551 131 O 17 S Cor( 1S) 1.99980 -19.15536 132 O 17 S Val( 2S) 1.67509 -1.06782 133 O 17 S Ryd( 3S) 0.00109 1.35502 134 O 17 S Ryd( 4S) 0.00002 3.51407 135 O 17 px Val( 2p) 1.43575 -0.46817 136 O 17 px Ryd( 3p) 0.00216 1.03847 137 O 17 py Val( 2p) 1.68093 -0.49041 138 O 17 py Ryd( 3p) 0.00091 0.94675 139 O 17 pz Val( 2p) 1.95271 -0.48126 140 O 17 pz Ryd( 3p) 0.00264 0.86446 141 O 17 dxy Ryd( 3d) 0.00127 2.61849 142 O 17 dxz Ryd( 3d) 0.00004 1.84864 143 O 17 dyz Ryd( 3d) 0.00182 1.81200 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03679 145 O 17 dz2 Ryd( 3d) 0.00084 2.11662 146 H 18 S Val( 1S) 0.46488 -0.00417 147 H 18 S Ryd( 2S) 0.00048 0.44099 148 H 18 px Ryd( 2p) 0.00095 2.73126 149 H 18 py Ryd( 2p) 0.00083 2.41017 150 H 18 pz Ryd( 2p) 0.00095 2.12774 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48799 1.99946 4.47341 0.01512 6.48799 H 2 0.28545 0.00000 0.71313 0.00142 0.71455 H 3 0.26367 0.00000 0.73532 0.00101 0.73633 H 4 0.26616 0.00000 0.73285 0.00100 0.73384 C 5 -0.48799 1.99946 4.47342 0.01512 6.48799 H 6 0.26616 0.00000 0.73285 0.00100 0.73384 H 7 0.26367 0.00000 0.73532 0.00101 0.73633 H 8 0.28545 0.00000 0.71313 0.00142 0.71455 C 9 -0.48856 1.99946 4.47498 0.01411 6.48856 H 10 0.26803 0.00000 0.73086 0.00111 0.73197 H 11 0.26803 0.00000 0.73086 0.00111 0.73197 H 12 0.27394 0.00000 0.72506 0.00100 0.72606 N 13 -0.31306 1.99949 5.30635 0.00722 7.31306 C 14 0.09397 1.99938 3.88270 0.02395 5.90603 H 15 0.23386 0.00000 0.76411 0.00203 0.76614 H 16 0.23386 0.00000 0.76411 0.00203 0.76614 O 17 -0.75655 1.99980 6.74448 0.01228 8.75655 H 18 0.53191 0.00000 0.46488 0.00321 0.46809 ======================================================================= * Total * 1.00000 11.99705 37.89779 0.10516 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89779 ( 99.7310% of 38) Natural Minimal Basis 49.89484 ( 99.7897% of 50) Natural Rydberg Basis 0.10516 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.71) H 3 1S( 0.74) 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( 0.74) H 8 1S( 0.71) C 9 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.26)2p( 4.04) C 14 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72128 0.27872 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72424 ( 99.274% of 38) ================== ============================ Total Lewis 49.72128 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21804 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27872 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) BD ( 1) C 1 - H 2 ( 64.35%) 0.8022* C 1 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 0.6971 -0.0124 -0.4918 -0.0042 -0.0109 0.0205 -0.0169 -0.0031 0.0025 0.0082 -0.0109 ( 35.65%) 0.5971* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0187 0.0135 -0.0023 2. (1.99104) BD ( 1) C 1 - H 3 ( 63.20%) 0.7950* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 -0.0057 -0.0002 0.5192 -0.0247 0.6835 0.0113 -0.0002 -0.0004 0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0001 -0.0099 -0.0207 3. (1.99029) BD ( 1) C 1 - H 4 ( 63.30%) 0.7956* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 0.7161 -0.0117 0.4693 0.0082 0.0350 -0.0220 -0.0168 -0.0043 -0.0029 -0.0100 0.0110 ( 36.70%) 0.6058* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0177 -0.0143 0.0028 4. (1.98417) BD ( 1) C 1 - N 13 ( 33.36%) 0.5776* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 -0.0185 0.0008 -0.5158 -0.0206 0.7264 0.0312 -0.0008 0.0008 0.0333 0.0119 -0.0201 ( 66.64%) 0.8163* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 0.0156 0.0013 0.4975 0.0005 -0.7070 0.0006 -0.0004 0.0004 0.0140 0.0044 -0.0091 5. (1.99029) BD ( 1) C 5 - H 6 ( 63.30%) 0.7956* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 0.7161 -0.0117 0.4694 0.0082 -0.0351 0.0220 -0.0168 0.0043 0.0029 -0.0100 0.0110 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0177 -0.0143 -0.0028 6. (1.99104) BD ( 1) C 5 - H 7 ( 63.20%) 0.7950* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 -0.0058 -0.0002 0.5192 -0.0247 -0.6835 -0.0113 -0.0002 0.0004 -0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0001 -0.0099 0.0207 7. (1.99082) BD ( 1) C 5 - H 8 ( 64.35%) 0.8022* C 5 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 0.6971 -0.0124 -0.4918 -0.0042 0.0108 -0.0205 -0.0169 0.0031 -0.0025 0.0082 -0.0109 ( 35.65%) 0.5971* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0187 0.0135 0.0023 8. (1.98417) BD ( 1) C 5 - N 13 ( 33.36%) 0.5776* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 -0.0186 0.0008 -0.5158 -0.0206 -0.7264 -0.0312 -0.0008 -0.0008 -0.0333 0.0119 -0.0201 ( 66.64%) 0.8163* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 0.0157 0.0013 0.4975 0.0005 0.7070 -0.0006 -0.0004 -0.0004 -0.0140 0.0044 -0.0091 9. (1.99100) BD ( 1) C 9 - H 10 ( 63.43%) 0.7965* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 0.0408 -0.0228 0.4836 0.0075 0.7068 -0.0118 0.0031 0.0041 0.0173 -0.0050 0.0132 ( 36.57%) 0.6047* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0029 -0.0145 -0.0177 10. (1.99100) BD ( 1) C 9 - H 11 ( 63.43%) 0.7965* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 0.0407 -0.0228 0.4836 0.0075 -0.7068 0.0118 0.0031 -0.0041 -0.0173 -0.0050 0.0132 ( 36.57%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0029 -0.0145 0.0177 11. (1.99041) BD ( 1) C 9 - H 12 ( 63.69%) 0.7981* C 9 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 -0.7056 -0.0071 -0.4866 0.0249 0.0000 0.0000 0.0194 0.0000 0.0000 0.0033 -0.0109 ( 36.31%) 0.6026* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0209 0.0095 0.0000 12. (1.98422) BD ( 1) C 9 - N 13 ( 33.88%) 0.5820* C 9 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) -0.0003 -0.4564 0.0230 -0.0026 -0.7038 -0.0275 0.5412 0.0253 0.0000 0.0000 0.0335 0.0000 0.0000 -0.0090 0.0205 ( 66.12%) 0.8132* N 13 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5020 0.0017 0.0002 0.6846 0.0023 -0.5281 0.0019 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0030 0.0096 13. (1.98119) BD ( 1) N 13 - C 14 ( 66.38%) 0.8148* N 13 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 0.4935 0.0003 0.0003 0.7283 -0.0004 0.4751 0.0002 0.0000 0.0000 0.0152 0.0000 0.0000 0.0063 -0.0094 ( 33.62%) 0.5798* C 14 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) 0.0002 0.4562 -0.0174 0.0000 -0.7203 -0.0162 -0.5202 -0.0089 0.0000 0.0000 0.0357 0.0000 0.0000 0.0112 -0.0201 14. (1.98965) BD ( 1) C 14 - H 15 ( 62.41%) 0.7900* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 -0.0041 0.0182 0.4679 0.0032 -0.7065 0.0220 -0.0013 0.0046 -0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0014 -0.0143 0.0185 15. (1.98965) BD ( 1) C 14 - H 16 ( 62.41%) 0.7900* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 -0.0040 0.0182 0.4679 0.0032 0.7065 -0.0220 -0.0013 -0.0046 0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0014 -0.0143 -0.0185 16. (1.99652) BD ( 1) C 14 - O 17 ( 34.17%) 0.5846* C 14 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 -0.4797 0.0504 0.0008 -0.6900 -0.0375 0.5356 0.0264 0.0000 0.0000 0.0416 0.0000 0.0000 -0.0070 0.0239 ( 65.83%) 0.8114* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 -0.5510 0.0076 0.0028 0.6146 0.0059 -0.5638 -0.0030 0.0000 0.0000 0.0198 0.0000 0.0000 0.0086 0.0180 17. (1.98020) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4612 -0.0169 0.0017 0.7869 0.0310 0.4073 -0.0148 -0.0001 0.0000 0.0216 0.0000 0.0000 -0.0074 -0.0144 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 -0.0437 -0.0188 0.0000 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 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 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99949) CR ( 1) N 13 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 22. (1.99938) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96289) LP ( 1) O 17 s( 48.33%)p 1.07( 51.61%)d 0.00( 0.07%) 0.0001 0.6951 0.0124 0.0006 -0.0356 0.0101 -0.7174 0.0059 0.0003 0.0000 -0.0028 0.0000 0.0000 0.0251 0.0063 25. (1.95483) LP ( 2) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.9995 0.0134 0.0000 0.0012 -0.0300 0.0000 0.0000 26. (0.00354) RY*( 1) C 1 s( 1.59%)p58.25( 92.38%)d 3.80( 6.03%) 0.0000 -0.0026 0.1257 -0.0073 -0.0156 -0.8109 -0.0028 -0.4898 -0.0141 -0.1612 -0.1618 0.1238 0.0511 0.0351 0.1223 27. (0.00306) RY*( 2) C 1 s( 0.02%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0001 0.0125 -0.0015 0.0125 0.5017 -0.0144 -0.6751 -0.0106 -0.4494 0.1249 -0.0999 0.1138 0.0628 0.2180 28. (0.00166) RY*( 3) C 1 s( 51.67%)p 0.89( 45.80%)d 0.05( 2.53%) 0.0000 -0.0070 0.7188 0.0009 0.0060 0.1317 0.0277 -0.2881 -0.0361 0.5963 0.0810 -0.0597 -0.1207 -0.0220 -0.0118 29. (0.00030) RY*( 4) C 1 s( 42.77%)p 1.17( 50.12%)d 0.17( 7.12%) 0.0000 0.0150 0.6293 0.1774 -0.0046 0.0101 -0.0179 0.3868 0.0262 -0.5920 -0.0889 0.0638 -0.1876 -0.0923 0.1246 30. (0.00005) RY*( 5) C 1 s( 1.17%)p 6.50( 7.58%)d78.23( 91.25%) 31. (0.00002) RY*( 6) C 1 s( 14.07%)p 0.13( 1.89%)d 5.97( 84.04%) 32. (0.00001) RY*( 7) C 1 s( 0.09%)p15.38( 1.36%)d99.99( 98.55%) 33. (0.00001) RY*( 8) C 1 s( 2.53%)p 0.75( 1.89%)d37.77( 95.58%) 34. (0.00001) RY*( 9) C 1 s( 1.59%)p 3.75( 5.97%)d58.16( 92.44%) 35. (0.00000) RY*(10) C 1 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 36. (0.00091) RY*( 1) H 2 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 -0.0723 -0.0663 0.0603 37. (0.00007) RY*( 2) H 2 s( 1.25%)p78.76( 98.75%) 38. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 39. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 40. (0.00050) RY*( 1) H 3 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0019 0.0105 0.0379 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 44. (0.00050) RY*( 1) H 4 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0244 -0.0274 0.0154 45. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 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. (0.00354) RY*( 1) C 5 s( 1.59%)p58.26( 92.38%)d 3.80( 6.03%) 0.0000 -0.0026 0.1257 -0.0073 -0.0156 -0.8108 -0.0028 -0.4898 0.0141 0.1613 -0.1618 -0.1238 -0.0511 0.0351 0.1223 49. (0.00306) RY*( 2) C 5 s( 0.02%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0001 0.0125 -0.0015 0.0125 0.5017 -0.0144 -0.6751 0.0106 0.4493 0.1249 0.0999 -0.1138 0.0628 0.2180 50. (0.00166) RY*( 3) C 5 s( 51.67%)p 0.89( 45.80%)d 0.05( 2.53%) 0.0000 -0.0070 0.7188 0.0009 0.0060 0.1316 0.0277 -0.2881 0.0361 -0.5963 0.0810 0.0597 0.1207 -0.0220 -0.0118 51. (0.00030) RY*( 4) C 5 s( 42.77%)p 1.17( 50.11%)d 0.17( 7.12%) 0.0000 0.0150 0.6293 0.1774 -0.0046 0.0102 -0.0179 0.3868 -0.0262 0.5920 -0.0889 -0.0637 0.1876 -0.0923 0.1246 52. (0.00005) RY*( 5) C 5 s( 1.17%)p 6.50( 7.58%)d78.21( 91.25%) 53. (0.00002) RY*( 6) C 5 s( 14.07%)p 0.13( 1.89%)d 5.97( 84.04%) 54. (0.00001) RY*( 7) C 5 s( 0.09%)p15.38( 1.37%)d99.99( 98.55%) 55. (0.00001) RY*( 8) C 5 s( 2.53%)p 0.75( 1.89%)d37.77( 95.58%) 56. (0.00001) RY*( 9) C 5 s( 1.59%)p 3.75( 5.96%)d58.18( 92.45%) 57. (0.00000) RY*(10) C 5 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 58. (0.00050) RY*( 1) H 6 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0244 -0.0274 -0.0154 59. (0.00005) 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. (0.00050) RY*( 1) H 7 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0019 0.0105 -0.0379 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.21%)p99.99( 99.79%) 66. (0.00091) RY*( 1) H 8 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 -0.0723 -0.0663 -0.0603 67. (0.00007) RY*( 2) H 8 s( 1.25%)p78.75( 98.75%) 68. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 69. (0.00001) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 70. (0.00302) RY*( 1) C 9 s( 0.46%)p99.99( 90.10%)d20.53( 9.44%) 0.0000 0.0011 0.0678 0.0012 0.0188 0.5400 0.0143 0.7803 0.0000 0.0001 0.1087 0.0000 0.0000 0.2772 -0.0757 71. (0.00298) RY*( 2) C 9 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0210 0.9467 0.0000 0.1892 -0.2600 0.0000 0.0000 72. (0.00110) RY*( 3) C 9 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 0.0308 -0.5108 -0.0275 0.2914 0.0000 0.0000 -0.1246 0.0000 0.0000 0.0076 -0.0781 73. (0.00027) RY*( 4) C 9 s( 34.02%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5508 0.1912 -0.0273 0.6209 0.0224 -0.4942 0.0000 0.0000 -0.1249 0.0000 0.0000 0.0712 -0.0900 74. (0.00003) RY*( 5) C 9 s( 0.92%)p 9.61( 8.84%)d98.20( 90.24%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 3.85%)d25.01( 96.15%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 6.56%)d14.25( 93.44%) 77. (0.00002) RY*( 8) C 9 s( 3.62%)p 0.23( 0.82%)d26.37( 95.55%) 78. (0.00001) RY*( 9) C 9 s( 2.78%)p 0.07( 0.18%)d34.95( 97.04%) 79. (0.00000) RY*(10) C 9 s( 95.10%)p 0.03( 2.48%)d 0.03( 2.42%) 80. (0.00061) RY*( 1) H 10 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 -0.0392 0.0136 0.0323 81. (0.00005) RY*( 2) H 10 s( 0.09%)p99.99( 99.91%) 82. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 -0.0392 0.0136 -0.0323 85. (0.00005) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 86. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00050) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 -0.0377 -0.0245 0.0000 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 92. (0.00123) RY*( 1) N 13 s( 0.27%)p99.99( 88.83%)d39.81( 10.89%) 0.0000 -0.0006 -0.0132 0.0506 -0.0033 -0.6212 0.0046 0.7088 0.0000 0.0000 0.1767 0.0000 0.0000 -0.2593 0.1022 93. (0.00091) RY*( 2) N 13 s( 89.75%)p 0.09( 7.68%)d 0.03( 2.57%) 0.0000 0.0013 0.9473 -0.0083 -0.0028 -0.2221 -0.0036 -0.1656 0.0000 0.0001 0.0825 0.0000 0.0000 0.0332 -0.1336 94. (0.00073) RY*( 3) N 13 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.2512 0.0000 0.9646 -0.0806 0.0001 -0.0001 95. (0.00067) RY*( 4) N 13 s( 0.59%)p 0.45( 0.26%)d99.99( 99.15%) 0.0000 0.0002 0.0741 0.0195 -0.0040 -0.0496 0.0104 0.0068 0.0000 0.0000 0.1341 0.0000 0.0000 0.5516 0.8181 96. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.0862 0.0000 0.1053 0.9905 0.0000 0.0000 97. (0.00058) RY*( 6) N 13 s( 3.03%)p 0.91( 2.76%)d31.06( 94.21%) 0.0000 0.0012 0.1738 0.0106 0.0192 0.0775 0.0070 0.1455 0.0000 0.0000 -0.8782 0.0000 0.0000 -0.2697 0.3132 98. (0.00035) RY*( 7) N 13 s( 0.22%)p77.00( 16.82%)d99.99( 82.97%) 0.0000 0.0004 0.0115 0.0453 0.0039 0.0038 -0.0150 0.4098 0.0000 0.0000 -0.3123 -0.0001 0.0000 0.7301 -0.4462 99. (0.00034) RY*( 8) N 13 s( 0.00%)p 1.00( 92.95%)d 0.08( 7.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0012 0.9641 0.0000 0.2419 -0.1096 0.0000 0.0000 100. (0.00027) RY*( 9) N 13 s( 7.12%)p11.64( 82.81%)d 1.42( 10.08%) 0.0000 0.0033 0.2577 0.0691 -0.0076 0.7455 0.0030 0.5217 0.0000 0.0000 0.2734 0.0000 0.0000 -0.1457 0.0692 101. (0.00001) RY*(10) N 13 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 102. (0.00465) RY*( 1) C 14 s( 37.65%)p 1.35( 50.72%)d 0.31( 11.62%) 0.0000 0.0167 0.6113 -0.0509 0.0087 0.0682 -0.0513 0.7070 0.0000 0.0000 -0.1859 0.0000 0.0000 -0.2856 0.0119 103. (0.00339) RY*( 2) C 14 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0309 0.9408 0.0000 -0.3110 -0.1314 -0.0001 0.0000 104. (0.00288) RY*( 3) C 14 s( 8.38%)p 8.15( 68.34%)d 2.78( 23.27%) 0.0000 -0.0206 0.2842 0.0510 -0.0255 0.6584 -0.0171 -0.4990 0.0000 -0.0001 0.0035 0.0000 0.0001 -0.4770 0.0720 105. (0.00201) RY*( 4) C 14 s( 0.00%)p 1.00( 1.46%)d67.39( 98.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 -0.1176 0.0000 -0.6687 0.7336 0.0000 0.0000 106. (0.00090) RY*( 5) C 14 s( 32.59%)p 0.06( 1.85%)d 2.01( 65.56%) 0.0000 0.0073 0.5646 0.0841 0.0437 0.0588 -0.0172 -0.1135 0.0000 0.0000 0.6019 -0.0001 0.0000 0.5366 -0.0732 107. (0.00044) RY*( 6) C 14 s( 8.54%)p 7.50( 64.04%)d 3.21( 27.42%) 0.0000 0.0247 0.2909 -0.0137 0.0382 -0.7278 -0.0181 -0.3300 0.0000 0.0000 0.1676 0.0000 0.0000 -0.4612 0.1828 108. (0.00017) RY*( 7) C 14 s( 30.92%)p 0.32( 9.95%)d 1.91( 59.13%) 0.0000 0.0002 0.2986 0.4690 -0.0252 -0.1561 0.0099 -0.2728 0.0000 0.0000 -0.6375 0.0000 0.0001 0.2405 -0.3564 109. (0.00002) RY*( 8) C 14 s( 1.60%)p 0.30( 0.47%)d61.17( 97.93%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 111. (0.00000) RY*(10) C 14 s( 80.12%)p 0.07( 5.28%)d 0.18( 14.60%) 112. (0.00149) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 0.0843 0.0121 -0.1136 113. (0.00007) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 114. (0.00004) RY*( 3) H 15 s( 1.50%)p65.57( 98.50%) 115. (0.00001) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 116. (0.00149) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 0.0843 0.0121 0.1136 117. (0.00007) RY*( 2) H 16 s( 0.01%)p 1.00( 99.99%) 118. (0.00004) RY*( 3) H 16 s( 1.50%)p65.57( 98.50%) 119. (0.00001) RY*( 4) H 16 s( 0.56%)p99.99( 99.44%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0094 0.9858 0.0000 -0.1119 0.1249 0.0000 0.0000 121. (0.00117) RY*( 2) O 17 s( 21.17%)p 3.37( 71.36%)d 0.35( 7.47%) 0.0000 -0.0064 0.4600 -0.0083 0.0009 0.5774 0.0079 0.6166 0.0000 -0.0001 -0.1557 0.0000 0.0000 -0.2233 0.0232 122. (0.00014) RY*( 3) O 17 s( 24.39%)p 2.89( 70.52%)d 0.21( 5.09%) 0.0000 -0.0096 0.4880 0.0753 -0.0221 0.4576 0.0040 -0.7038 0.0000 0.0000 0.1389 0.0000 0.0000 0.1337 -0.1173 123. (0.00005) RY*( 4) O 17 s( 52.68%)p 0.84( 44.29%)d 0.06( 3.03%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 125. (0.00002) RY*( 6) O 17 s( 1.32%)p 5.16( 6.81%)d69.56( 91.87%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.64( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.22%)p 0.00( 0.22%)d 0.02( 1.56%) 128. (0.00000) RY*( 9) O 17 s( 0.82%)p 7.36( 6.00%)d99.99( 93.18%) 129. (0.00001) RY*(10) O 17 s( 1.41%)p 0.71( 1.00%)d69.09( 97.58%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 131. (0.00071) RY*( 2) H 18 s( 4.73%)p20.16( 95.27%) 0.0076 0.2173 -0.2388 0.9464 0.0000 132. (0.00050) RY*( 3) H 18 s( 89.66%)p 0.12( 10.34%) 0.0111 0.9468 0.2870 -0.1451 0.0000 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.13( 94.16%) 134. (0.00592) BD*( 1) C 1 - H 2 ( 35.65%) 0.5971* C 1 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 -0.6971 0.0124 0.4918 0.0042 0.0109 -0.0205 0.0169 0.0031 -0.0025 -0.0082 0.0109 ( 64.35%) -0.8022* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0187 -0.0135 0.0023 135. (0.00472) BD*( 1) C 1 - H 3 ( 36.80%) 0.6066* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 0.0057 0.0002 -0.5192 0.0247 -0.6835 -0.0113 0.0002 0.0004 -0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0001 0.0099 0.0207 136. (0.00451) BD*( 1) C 1 - H 4 ( 36.70%) 0.6058* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 -0.7161 0.0117 -0.4693 -0.0082 -0.0350 0.0220 0.0168 0.0043 0.0029 0.0100 -0.0110 ( 63.30%) -0.7956* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0177 0.0143 -0.0028 137. (0.01958) BD*( 1) C 1 - N 13 ( 66.64%) 0.8163* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 -0.0185 0.0008 -0.5158 -0.0206 0.7264 0.0312 -0.0008 0.0008 0.0333 0.0119 -0.0201 ( 33.36%) -0.5776* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 0.0156 0.0013 0.4975 0.0005 -0.7070 0.0006 -0.0004 0.0004 0.0140 0.0044 -0.0091 138. (0.00451) BD*( 1) C 5 - H 6 ( 36.70%) 0.6058* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 -0.7161 0.0117 -0.4694 -0.0082 0.0351 -0.0220 0.0168 -0.0043 -0.0029 0.0100 -0.0110 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0177 0.0143 0.0028 139. (0.00472) BD*( 1) C 5 - H 7 ( 36.80%) 0.6066* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 0.0058 0.0002 -0.5192 0.0247 0.6835 0.0113 0.0002 -0.0004 0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0001 0.0099 -0.0207 140. (0.00593) BD*( 1) C 5 - H 8 ( 35.65%) 0.5971* C 5 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 -0.6971 0.0124 0.4918 0.0042 -0.0108 0.0205 0.0169 -0.0031 0.0025 -0.0082 0.0109 ( 64.35%) -0.8022* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0187 -0.0135 -0.0023 141. (0.01958) BD*( 1) C 5 - N 13 ( 66.64%) 0.8163* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 -0.0186 0.0008 -0.5158 -0.0206 -0.7264 -0.0312 -0.0008 -0.0008 -0.0333 0.0119 -0.0201 ( 33.36%) -0.5776* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 0.0157 0.0013 0.4975 0.0005 0.7070 -0.0006 -0.0004 -0.0004 -0.0140 0.0044 -0.0091 142. (0.00510) BD*( 1) C 9 - H 10 ( 36.57%) 0.6047* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 -0.0408 0.0228 -0.4836 -0.0075 -0.7068 0.0118 -0.0031 -0.0041 -0.0173 0.0050 -0.0132 ( 63.43%) -0.7965* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0029 0.0145 0.0177 143. (0.00510) BD*( 1) C 9 - H 11 ( 36.57%) 0.6047* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 -0.0407 0.0228 -0.4836 -0.0075 0.7068 -0.0118 -0.0031 0.0041 0.0173 0.0050 -0.0132 ( 63.43%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0029 0.0145 -0.0177 144. (0.00436) BD*( 1) C 9 - H 12 ( 36.31%) 0.6026* C 9 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 0.7056 0.0071 0.4866 -0.0249 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0033 0.0109 ( 63.69%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0209 -0.0095 0.0000 145. (0.01577) BD*( 1) C 9 - N 13 ( 66.12%) 0.8132* C 9 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) -0.0003 -0.4564 0.0230 -0.0026 -0.7038 -0.0275 0.5412 0.0253 0.0000 0.0000 0.0335 0.0000 0.0000 -0.0090 0.0205 ( 33.88%) -0.5820* N 13 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5020 0.0017 0.0002 0.6846 0.0023 -0.5281 0.0019 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0030 0.0096 146. (0.05299) BD*( 1) N 13 - C 14 ( 33.62%) 0.5798* N 13 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 -0.7283 0.0004 -0.4751 -0.0002 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0063 0.0094 ( 66.38%) -0.8148* C 14 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 0.7203 0.0162 0.5202 0.0089 0.0000 0.0000 -0.0357 0.0000 0.0000 -0.0112 0.0201 147. (0.02675) BD*( 1) C 14 - H 15 ( 37.59%) 0.6131* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 0.0041 -0.0182 -0.4679 -0.0032 0.7065 -0.0220 0.0013 -0.0046 0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0014 0.0143 -0.0185 148. (0.02675) BD*( 1) C 14 - H 16 ( 37.59%) 0.6131* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 0.0040 -0.0182 -0.4679 -0.0032 -0.7065 0.0220 0.0013 0.0046 -0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0014 0.0143 0.0185 149. (0.00769) BD*( 1) C 14 - O 17 ( 65.83%) 0.8114* C 14 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 -0.4797 0.0504 0.0008 -0.6900 -0.0375 0.5356 0.0264 0.0000 0.0000 0.0416 0.0000 0.0000 -0.0070 0.0239 ( 34.17%) -0.5846* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 -0.5510 0.0076 0.0028 0.6146 0.0059 -0.5638 -0.0030 0.0000 0.0000 0.0198 0.0000 0.0000 0.0086 0.0180 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4612 0.0169 -0.0017 -0.7869 -0.0310 -0.4073 0.0148 0.0001 0.0000 -0.0216 0.0000 0.0000 0.0074 0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 0.0437 0.0188 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. BD ( 1) N 13 - C 14 90.0 33.7 -- -- -- 90.0 215.7 2.0 14. BD ( 1) C 14 - H 15 144.9 94.3 145.5 88.3 3.5 -- -- -- 15. BD ( 1) C 14 - H 16 35.1 94.3 34.5 88.3 3.5 -- -- -- 16. BD ( 1) C 14 - O 17 90.0 319.8 90.0 322.3 2.5 90.0 137.6 2.2 17. BD ( 1) O 17 - H 18 90.0 29.3 90.0 25.6 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 90.0 267.9 -- -- -- -- 25. LP ( 2) O 17 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 9 - N 13 2.67 0.77 0.040 2. BD ( 1) C 1 - H 3 /141. BD*( 1) C 5 - N 13 2.60 0.77 0.040 3. BD ( 1) C 1 - H 4 /146. BD*( 1) N 13 - C 14 2.76 0.75 0.041 4. BD ( 1) C 1 - N 13 / 49. RY*( 2) C 5 0.86 1.58 0.033 4. BD ( 1) C 1 - N 13 / 71. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 13 /103. RY*( 2) C 14 1.04 1.68 0.037 4. BD ( 1) C 1 - N 13 /139. BD*( 1) C 5 - H 7 1.05 1.18 0.032 4. BD ( 1) C 1 - N 13 /141. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /143. BD*( 1) C 9 - H 11 1.13 1.18 0.033 4. BD ( 1) C 1 - N 13 /145. BD*( 1) C 9 - N 13 0.68 0.97 0.023 4. BD ( 1) C 1 - N 13 /146. BD*( 1) N 13 - C 14 0.55 0.95 0.021 4. BD ( 1) C 1 - N 13 /147. BD*( 1) C 14 - H 15 0.91 1.16 0.029 5. BD ( 1) C 5 - H 6 /146. BD*( 1) N 13 - C 14 2.76 0.75 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 13 2.60 0.77 0.040 7. BD ( 1) C 5 - H 8 /145. BD*( 1) C 9 - N 13 2.67 0.77 0.040 8. BD ( 1) C 5 - N 13 / 27. RY*( 2) C 1 0.86 1.58 0.033 8. BD ( 1) C 5 - N 13 / 71. RY*( 2) C 9 0.95 1.60 0.035 8. BD ( 1) C 5 - N 13 /103. RY*( 2) C 14 1.04 1.68 0.037 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 1 - H 3 1.05 1.18 0.032 8. BD ( 1) C 5 - N 13 /137. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /142. BD*( 1) C 9 - H 10 1.13 1.18 0.033 8. BD ( 1) C 5 - N 13 /145. BD*( 1) C 9 - N 13 0.68 0.97 0.023 8. BD ( 1) C 5 - N 13 /146. BD*( 1) N 13 - C 14 0.55 0.95 0.021 8. BD ( 1) C 5 - N 13 /148. BD*( 1) C 14 - H 16 0.91 1.16 0.029 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 13 2.62 0.78 0.040 10. BD ( 1) C 9 - H 11 /137. BD*( 1) C 1 - N 13 2.62 0.78 0.040 11. BD ( 1) C 9 - H 12 /146. BD*( 1) N 13 - C 14 2.56 0.76 0.040 12. BD ( 1) C 9 - N 13 / 27. RY*( 2) C 1 1.03 1.59 0.036 12. BD ( 1) C 9 - N 13 / 49. RY*( 2) C 5 1.03 1.59 0.036 12. BD ( 1) C 9 - N 13 /104. RY*( 3) C 14 0.95 1.81 0.037 12. BD ( 1) C 9 - N 13 /134. BD*( 1) C 1 - H 2 1.01 1.21 0.031 12. BD ( 1) C 9 - N 13 /137. BD*( 1) C 1 - N 13 0.69 0.97 0.023 12. BD ( 1) C 9 - N 13 /140. BD*( 1) C 5 - H 8 1.01 1.21 0.031 12. BD ( 1) C 9 - N 13 /141. BD*( 1) C 5 - N 13 0.69 0.97 0.023 12. BD ( 1) C 9 - N 13 /146. BD*( 1) N 13 - C 14 0.53 0.95 0.020 12. BD ( 1) C 9 - N 13 /149. BD*( 1) C 14 - O 17 1.65 1.04 0.037 13. BD ( 1) N 13 - C 14 / 26. RY*( 1) C 1 1.23 1.55 0.039 13. BD ( 1) N 13 - C 14 / 48. RY*( 1) C 5 1.23 1.55 0.039 13. BD ( 1) N 13 - C 14 / 70. RY*( 1) C 9 1.34 1.59 0.041 13. BD ( 1) N 13 - C 14 /121. RY*( 2) O 17 0.51 2.03 0.029 13. BD ( 1) N 13 - C 14 /136. BD*( 1) C 1 - H 4 1.01 1.19 0.031 13. BD ( 1) N 13 - C 14 /137. BD*( 1) C 1 - N 13 0.62 0.97 0.022 13. BD ( 1) N 13 - C 14 /138. BD*( 1) C 5 - H 6 1.01 1.19 0.031 13. BD ( 1) N 13 - C 14 /141. BD*( 1) C 5 - N 13 0.62 0.97 0.022 13. BD ( 1) N 13 - C 14 /144. BD*( 1) C 9 - H 12 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /145. BD*( 1) C 9 - N 13 0.57 0.97 0.021 13. BD ( 1) N 13 - C 14 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 14. BD ( 1) C 14 - H 15 /120. RY*( 1) O 17 0.94 1.58 0.035 14. BD ( 1) C 14 - H 15 /137. BD*( 1) C 1 - N 13 2.78 0.79 0.042 15. BD ( 1) C 14 - H 16 /120. RY*( 1) O 17 0.94 1.58 0.035 15. BD ( 1) C 14 - H 16 /141. BD*( 1) C 5 - N 13 2.78 0.79 0.042 16. BD ( 1) C 14 - O 17 /145. BD*( 1) C 9 - N 13 1.34 1.11 0.035 17. BD ( 1) O 17 - H 18 /104. RY*( 3) C 14 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /146. BD*( 1) N 13 - C 14 4.26 0.94 0.057 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.63 10.81 0.073 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.51 10.76 0.066 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 / 99. RY*( 8) N 13 0.53 11.12 0.069 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 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.63 10.81 0.073 19. CR ( 1) C 5 / 99. RY*( 8) N 13 0.53 11.12 0.069 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.53 10.77 0.068 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 20. CR ( 1) C 9 / 92. RY*( 1) N 13 0.66 11.34 0.077 21. CR ( 1) N 13 / 28. RY*( 3) C 1 0.81 15.34 0.100 21. CR ( 1) N 13 / 50. RY*( 3) C 5 0.81 15.34 0.100 21. CR ( 1) N 13 / 72. RY*( 3) C 9 0.74 15.42 0.095 21. CR ( 1) N 13 /102. RY*( 1) C 14 0.59 15.36 0.085 22. CR ( 1) C 14 /100. RY*( 9) N 13 0.62 11.31 0.075 22. CR ( 1) C 14 /149. BD*( 1) C 14 - O 17 0.59 10.49 0.070 23. CR ( 1) O 17 /102. RY*( 1) C 14 0.99 20.04 0.126 23. CR ( 1) O 17 /104. RY*( 3) C 14 0.90 20.05 0.120 23. CR ( 1) O 17 /107. RY*( 6) C 14 0.59 20.03 0.097 24. LP ( 1) O 17 /102. RY*( 1) C 14 2.14 1.66 0.054 24. LP ( 1) O 17 /107. RY*( 6) C 14 0.71 1.66 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /146. BD*( 1) N 13 - C 14 3.72 0.82 0.050 24. LP ( 1) O 17 /147. BD*( 1) C 14 - H 15 1.22 1.04 0.032 24. LP ( 1) O 17 /148. BD*( 1) C 14 - H 16 1.21 1.04 0.032 25. LP ( 2) O 17 /105. RY*( 4) C 14 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /147. BD*( 1) C 14 - H 15 7.19 0.75 0.066 25. LP ( 2) O 17 /148. BD*( 1) C 14 - H 16 7.19 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99082 -0.69885 145(v) 2. BD ( 1) C 1 - H 3 1.99104 -0.70263 141(v) 3. BD ( 1) C 1 - H 4 1.99029 -0.70299 146(v) 4. BD ( 1) C 1 - N 13 1.98417 -0.89832 143(v),139(v),103(v),71(v) 147(v),49(v),145(g),141(g) 146(g) 5. BD ( 1) C 5 - H 6 1.99029 -0.70299 146(v) 6. BD ( 1) C 5 - H 7 1.99104 -0.70263 137(v) 7. BD ( 1) C 5 - H 8 1.99082 -0.69885 145(v) 8. BD ( 1) C 5 - N 13 1.98417 -0.89832 142(v),135(v),103(v),71(v) 148(v),27(v),145(g),137(g) 146(g) 9. BD ( 1) C 9 - H 10 1.99100 -0.71053 141(v) 10. BD ( 1) C 9 - H 11 1.99100 -0.71053 137(v) 11. BD ( 1) C 9 - H 12 1.99041 -0.70905 146(v) 12. BD ( 1) C 9 - N 13 1.98422 -0.90679 149(v),27(v),49(v),134(v) 140(v),104(v),137(g),141(g) 146(g) 13. BD ( 1) N 13 - C 14 1.98119 -0.90118 150(v),70(v),26(v),48(v) 144(v),136(v),138(v),137(g) 141(g),145(g),121(v) 14. BD ( 1) C 14 - H 15 1.98965 -0.72294 137(v),120(v) 15. BD ( 1) C 14 - H 16 1.98965 -0.72294 141(v),120(v) 16. BD ( 1) C 14 - O 17 1.99652 -1.04284 145(v) 17. BD ( 1) O 17 - H 18 1.98020 -0.89217 146(v),104(v) 18. CR ( 1) C 1 1.99946 -10.28080 36(v),99(v),44(v),40(v) 19. CR ( 1) C 5 1.99946 -10.28080 66(v),99(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28963 92(v),88(v),80(v),84(v) 21. CR ( 1) N 13 1.99949 -14.47248 28(v),50(v),72(v),102(v) 22. CR ( 1) C 14 1.99938 -10.35787 100(v),149(g) 23. CR ( 1) O 17 1.99980 -19.15541 102(v),104(v),107(v) 24. LP ( 1) O 17 1.96289 -0.77620 146(v),102(v),147(v),148(v) 131(v),107(v) 25. LP ( 2) O 17 1.95483 -0.48242 148(v),147(v),130(v),105(v) 26. RY*( 1) C 1 0.00354 0.64782 27. RY*( 2) C 1 0.00306 0.68401 28. RY*( 3) C 1 0.00166 0.87077 29. RY*( 4) C 1 0.00030 0.94624 30. RY*( 5) C 1 0.00005 2.02574 31. RY*( 6) C 1 0.00002 2.35012 32. RY*( 7) C 1 0.00001 1.98435 33. RY*( 8) C 1 0.00001 1.96104 34. RY*( 9) C 1 0.00001 2.15315 35. RY*( 10) C 1 0.00000 3.66831 36. RY*( 1) H 2 0.00091 0.52737 37. RY*( 2) H 2 0.00007 2.20949 38. RY*( 3) H 2 0.00005 2.18697 39. RY*( 4) H 2 0.00001 2.74648 40. RY*( 1) H 3 0.00050 0.48104 41. RY*( 2) H 3 0.00006 2.17948 42. RY*( 3) H 3 0.00005 2.16545 43. RY*( 4) H 3 0.00000 2.78205 44. RY*( 1) H 4 0.00050 0.47913 45. RY*( 2) H 4 0.00005 2.18105 46. RY*( 3) H 4 0.00005 2.16230 47. RY*( 4) H 4 0.00000 2.78451 48. RY*( 1) C 5 0.00354 0.64782 49. RY*( 2) C 5 0.00306 0.68401 50. RY*( 3) C 5 0.00166 0.87076 51. RY*( 4) C 5 0.00030 0.94624 52. RY*( 5) C 5 0.00005 2.02572 53. RY*( 6) C 5 0.00002 2.35013 54. RY*( 7) C 5 0.00001 1.98434 55. RY*( 8) C 5 0.00001 1.96104 56. RY*( 9) C 5 0.00001 2.15316 57. RY*( 10) C 5 0.00000 3.66832 58. RY*( 1) H 6 0.00050 0.47913 59. RY*( 2) H 6 0.00005 2.18106 60. RY*( 3) H 6 0.00005 2.16230 61. RY*( 4) H 6 0.00000 2.78451 62. RY*( 1) H 7 0.00050 0.48104 63. RY*( 2) H 7 0.00006 2.17948 64. RY*( 3) H 7 0.00005 2.16545 65. RY*( 4) H 7 0.00000 2.78205 66. RY*( 1) H 8 0.00091 0.52737 67. RY*( 2) H 8 0.00007 2.20948 68. RY*( 3) H 8 0.00005 2.18697 69. RY*( 4) H 8 0.00001 2.74648 70. RY*( 1) C 9 0.00302 0.68850 71. RY*( 2) C 9 0.00298 0.70370 72. RY*( 3) C 9 0.00110 0.94848 73. RY*( 4) C 9 0.00027 0.81958 74. RY*( 5) C 9 0.00003 1.91130 75. RY*( 6) C 9 0.00001 1.83388 76. RY*( 7) C 9 0.00001 2.18378 77. RY*( 8) C 9 0.00002 2.13162 78. RY*( 9) C 9 0.00001 2.14003 79. RY*( 10) C 9 0.00000 3.85977 80. RY*( 1) H 10 0.00061 0.47658 81. RY*( 2) H 10 0.00005 2.17080 82. RY*( 3) H 10 0.00005 2.16925 83. RY*( 4) H 10 0.00000 2.76631 84. RY*( 1) H 11 0.00061 0.47658 85. RY*( 2) H 11 0.00005 2.17080 86. RY*( 3) H 11 0.00005 2.16925 87. RY*( 4) H 11 0.00000 2.76630 88. RY*( 1) H 12 0.00050 0.47093 89. RY*( 2) H 12 0.00005 2.16948 90. RY*( 3) H 12 0.00006 2.17369 91. RY*( 4) H 12 0.00000 2.77667 92. RY*( 1) N 13 0.00123 1.05274 93. RY*( 2) N 13 0.00091 1.49940 94. RY*( 3) N 13 0.00073 1.67584 95. RY*( 4) N 13 0.00067 1.81653 96. RY*( 5) N 13 0.00058 2.15286 97. RY*( 6) N 13 0.00058 2.12343 98. RY*( 7) N 13 0.00035 1.74945 99. RY*( 8) N 13 0.00034 0.84219 100. RY*( 9) N 13 0.00027 0.95088 101. RY*( 10) N 13 0.00001 3.85689 102. RY*( 1) C 14 0.00465 0.88772 103. RY*( 2) C 14 0.00339 0.78115 104. RY*( 3) C 14 0.00288 0.89869 105. RY*( 4) C 14 0.00201 2.15940 106. RY*( 5) C 14 0.00090 1.76930 107. RY*( 6) C 14 0.00044 0.87893 108. RY*( 7) C 14 0.00017 2.30103 109. RY*( 8) C 14 0.00002 1.99057 110. RY*( 9) C 14 0.00001 1.85412 111. RY*( 10) C 14 0.00000 3.52944 112. RY*( 1) H 15 0.00149 0.48431 113. RY*( 2) H 15 0.00007 2.16118 114. RY*( 3) H 15 0.00004 2.21273 115. RY*( 4) H 15 0.00001 2.79647 116. RY*( 1) H 16 0.00149 0.48432 117. RY*( 2) H 16 0.00007 2.16118 118. RY*( 3) H 16 0.00004 2.21272 119. RY*( 4) H 16 0.00001 2.79647 120. RY*( 1) O 17 0.00235 0.86037 121. RY*( 2) O 17 0.00117 1.12482 122. RY*( 3) O 17 0.00014 1.25933 123. RY*( 4) O 17 0.00005 1.23593 124. RY*( 5) O 17 0.00003 1.77827 125. RY*( 6) O 17 0.00002 1.96436 126. RY*( 7) O 17 0.00000 1.88762 127. RY*( 8) O 17 0.00000 3.48104 128. RY*( 9) O 17 0.00000 2.53655 129. RY*( 10) O 17 0.00001 2.01966 130. RY*( 1) H 18 0.00095 2.12774 131. RY*( 2) H 18 0.00071 2.22309 132. RY*( 3) H 18 0.00050 0.68924 133. RY*( 4) H 18 0.00001 2.64996 134. BD*( 1) C 1 - H 2 0.00592 0.30200 135. BD*( 1) C 1 - H 3 0.00472 0.28280 136. BD*( 1) C 1 - H 4 0.00451 0.28536 137. BD*( 1) C 1 - N 13 0.01958 0.06690 138. BD*( 1) C 5 - H 6 0.00451 0.28536 139. BD*( 1) C 5 - H 7 0.00472 0.28280 140. BD*( 1) C 5 - H 8 0.00593 0.30200 141. BD*( 1) C 5 - N 13 0.01958 0.06690 142. BD*( 1) C 9 - H 10 0.00510 0.27759 143. BD*( 1) C 9 - H 11 0.00510 0.27759 144. BD*( 1) C 9 - H 12 0.00436 0.28115 145. BD*( 1) C 9 - N 13 0.01577 0.06829 146. BD*( 1) N 13 - C 14 0.05299 0.04674 147. BD*( 1) C 14 - H 15 0.02675 0.26517 148. BD*( 1) C 14 - H 16 0.02675 0.26517 149. BD*( 1) C 14 - O 17 0.00769 0.13408 150. BD*( 1) O 17 - H 18 0.00407 0.29641 ------------------------------- Total Lewis 49.72128 ( 99.4426%) Valence non-Lewis 0.21804 ( 0.4361%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 23 21 22 20 19 18 16 12 13 8 Sorting of NBOs: 4 17 24 14 15 9 10 11 3 5 Sorting of NBOs: 6 2 7 1 25 146 137 141 145 149 Sorting of NBOs: 147 148 143 142 144 139 135 138 136 150 Sorting of NBOs: 140 134 88 80 84 58 44 62 40 112 Sorting of NBOs: 116 36 66 26 48 27 49 70 132 71 Sorting of NBOs: 103 73 99 120 50 28 107 102 104 29 Sorting of NBOs: 51 72 100 92 121 123 122 93 94 98 Sorting of NBOs: 106 124 95 75 110 126 74 33 55 125 Sorting of NBOs: 54 32 109 129 52 30 97 130 77 78 Sorting of NBOs: 96 34 56 105 113 117 60 46 64 42 Sorting of NBOs: 86 82 89 85 81 90 63 41 45 59 Sorting of NBOs: 76 38 68 67 37 118 114 131 108 31 Sorting of NBOs: 53 128 133 69 39 87 83 91 65 43 Sorting of NBOs: 61 47 115 119 127 111 35 57 101 79 Reordering of NBOs for storage: 23 21 22 20 19 18 16 12 13 8 Reordering of NBOs for storage: 4 17 24 14 15 9 10 11 3 5 Reordering of NBOs for storage: 6 2 7 1 25 146 137 141 145 149 Reordering of NBOs for storage: 147 148 143 142 144 139 135 138 136 150 Reordering of NBOs for storage: 140 134 88 80 84 58 44 62 40 112 Reordering of NBOs for storage: 116 36 66 26 48 27 49 70 132 71 Reordering of NBOs for storage: 103 73 99 120 50 28 107 102 104 29 Reordering of NBOs for storage: 51 72 100 92 121 123 122 93 94 98 Reordering of NBOs for storage: 106 124 95 75 110 126 74 33 55 125 Reordering of NBOs for storage: 54 32 109 129 52 30 97 130 77 78 Reordering of NBOs for storage: 96 34 56 105 113 117 60 46 64 42 Reordering of NBOs for storage: 86 82 89 85 81 90 63 41 45 59 Reordering of NBOs for storage: 76 38 68 67 37 118 114 131 108 31 Reordering of NBOs for storage: 53 128 133 69 39 87 83 91 65 43 Reordering of NBOs for storage: 61 47 115 119 127 111 35 57 101 79 Labels of output orbitals: CR CR CR CR CR CR BD BD BD BD BD BD LP BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD LP BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|ML41 11|05-Mar-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=conn ectivity||ohcation||1,1|C,0,-0.4146411,-0.87384604,1.23545999|H,0,0.47 209396,-1.5037401,1.23602|H,0,-0.42080209,-0.23079299,2.11618106|H,0,- 1.32053117,-1.47900508,1.20752899|C,0,-0.4147541,-0.87382104,-1.235445 19|H,0,-1.32062417,-1.47900708,-1.20742819|H,0,-0.42103109,-0.23075099 ,-2.11615326|H,0,0.47199796,-1.5036911,-1.23611319|C,0,-1.57509017,0.9 2179211,0.0000799|H,0,-1.54484116,1.54462016,0.89467897|H,0,-1.5449081 6,1.54466016,-0.89449517|H,0,-2.48299524,0.31894207,0.0000999|N,0,-0.3 8558309,-0.00216498,0.0000139|C,0,0.87968002,0.84176708,-0.0000361|H,0 ,0.83244502,1.47089212,-0.89816717|H,0,0.83250702,1.47090512,0.8980889 7|O,0,1.93901809,-0.053018,-0.0000651|H,0,2.78245816,0.42091402,-0.000 1691||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3931999|RMSD=3.563e-0 09|Dipole=-0.3210878,0.5316926,-0.0000402|Quadrupole=3.1931599,-1.2391 29,-1.9540309,2.3837047,-0.0005179,-0.0001445|PG=C01 [X(C4H12N1O1)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 22:05:54 2014.