Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350808/Gau-31289.inp" -scrdir="/scratch/webmo-13362/350808/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31290. 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: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------------- Isoleucine Zwitterion --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 O 7 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 12 B14 11 A13 1 D12 0 H 11 B15 1 A14 2 D13 0 H 11 B16 1 A15 2 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53565 B2 1.50493 B3 1.05351 B4 1.0244 B5 1.02467 B6 1.5586 B7 1.2738 B8 1.25147 B9 1.09241 B10 1.53295 B11 1.52711 B12 1.09395 B13 1.09277 B14 1.09504 B15 1.0974 B16 1.09363 B17 1.53023 B18 1.09216 B19 1.09418 B20 1.09455 B21 1.10174 A1 110.15272 A2 101.80338 A3 112.41297 A4 114.35813 A5 112.71212 A6 114.23149 A7 116.31258 A8 110.29951 A9 110.31048 A10 113.38156 A11 110.3648 A12 111.87383 A13 110.98708 A14 108.38246 A15 108.60979 A16 111.50771 A17 110.65063 A18 110.2284 A19 112.43361 A20 106.84179 D1 105.47707 D2 -138.68695 D3 -15.31058 D4 116.92263 D5 -104.41726 D6 73.79256 D7 -119.04984 D8 165.72112 D9 -173.36263 D10 174.07128 D11 -66.24088 D12 54.55575 D13 -52.16866 D14 63.22358 D15 -68.85501 D16 169.92989 D17 -70.31204 D18 50.05851 D19 49.71267 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535649 3 7 0 1.412798 0.000000 2.054134 4 1 0 1.520296 0.993841 2.386720 5 1 0 1.534404 -0.625196 2.856470 6 1 0 2.119726 -0.246482 1.354523 7 6 0 -0.650990 1.281917 2.137426 8 8 0 0.184276 2.121730 2.606064 9 8 0 -1.897901 1.358216 2.062777 10 1 0 -0.497498 -0.895672 1.914637 11 6 0 -1.393223 -0.354581 -0.532097 12 6 0 -1.435710 -0.532576 -2.048204 13 1 0 -2.422254 -0.885626 -2.362563 14 1 0 -1.238699 0.404973 -2.573876 15 1 0 -0.695017 -1.268781 -2.377571 16 1 0 -1.719746 -1.286425 -0.053201 17 1 0 -2.095702 0.421444 -0.215338 18 6 0 0.513561 1.327819 -0.561021 19 1 0 0.676416 1.253504 -1.638411 20 1 0 -0.215315 2.123089 -0.377920 21 1 0 1.463107 1.632553 -0.109858 22 1 0 0.681855 -0.804376 -0.319209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535649 0.000000 3 N 2.493084 1.504934 0.000000 4 H 2.999242 2.005827 1.053513 0.000000 5 H 3.302225 2.118923 1.024403 1.685867 0.000000 6 H 2.527593 2.141681 1.024673 1.721379 1.655860 7 C 2.575983 1.558600 2.430941 2.204454 2.988319 8 O 3.365601 2.383587 2.513092 1.762157 3.071018 9 O 3.114775 2.392622 3.578485 3.452793 4.042844 10 H 2.171535 1.092412 2.114455 2.804392 2.255844 11 C 1.532946 2.518406 3.832502 4.338931 4.486269 12 C 2.557350 3.897294 5.022631 5.544048 5.734630 13 H 3.497621 4.674153 5.916010 6.452270 6.554485 14 H 2.884998 4.311215 5.349105 5.706692 6.183850 15 H 2.783110 4.172067 5.068798 5.720624 5.725357 16 H 2.148312 2.671490 3.988556 4.653031 4.415076 17 H 2.148477 2.763247 4.199725 4.491523 4.869202 18 C 1.530226 2.534339 3.067698 3.132768 4.066403 19 H 2.170990 3.479003 3.968428 4.120829 4.946677 20 H 2.167185 2.866289 3.615681 3.454096 4.590846 21 H 2.194990 2.741095 2.711203 2.577620 3.728487 22 H 1.101745 2.133646 2.610375 3.355386 3.293005 6 7 8 9 10 6 H 0.000000 7 C 3.259725 0.000000 8 O 3.304656 1.273804 0.000000 9 O 4.383834 1.251471 2.283325 0.000000 10 H 2.754094 2.194331 3.169795 2.657646 0.000000 11 C 3.988963 3.217979 4.297519 3.149880 2.661129 12 C 4.929658 4.629003 5.597491 4.548503 4.088543 13 H 5.903797 5.299577 6.365960 4.989329 4.690333 14 H 5.209197 4.828126 5.639494 4.779307 4.731575 15 H 4.785019 5.185865 6.091416 5.297616 4.312919 16 H 4.219563 3.540828 4.723612 3.391640 2.349247 17 H 4.547573 2.891903 4.006193 2.471128 2.970832 18 C 2.954234 2.939372 3.281639 3.563760 3.477791 19 H 3.645649 4.002469 4.360228 4.509641 4.315226 20 H 3.750819 2.687815 3.010621 3.061557 3.801100 21 H 2.471099 3.105259 3.041535 4.011480 3.786089 22 H 2.275983 3.487714 4.167362 4.123809 2.527701 11 12 13 14 15 11 C 0.000000 12 C 1.527111 0.000000 13 H 2.165992 1.093954 0.000000 14 H 2.183956 1.092768 1.763831 0.000000 15 H 2.174633 1.095037 1.769288 1.770756 0.000000 16 H 1.097402 2.151512 2.446898 3.073441 2.540291 17 H 1.093631 2.169134 2.534885 2.509468 3.081239 18 C 2.543055 3.077732 4.094374 2.823764 3.391584 19 H 2.844868 2.796263 3.834322 2.294072 2.964643 20 H 2.747742 3.366269 4.226317 2.970094 3.966548 21 H 3.505083 4.104645 5.148974 3.857213 4.268227 22 H 2.133913 2.747250 3.717175 3.199153 2.519585 16 17 18 19 20 16 H 0.000000 17 H 1.756260 0.000000 18 C 3.475602 2.783750 0.000000 19 H 3.834804 3.225228 1.092159 0.000000 20 H 3.740794 2.541237 1.094185 1.772060 0.000000 21 H 4.319050 3.760722 1.094554 1.760408 1.769063 22 H 2.463903 3.037803 2.152452 2.444421 3.062420 21 22 21 H 0.000000 22 H 2.567646 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 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 0.753509 -0.600471 -0.113190 2 6 0 -0.615466 -0.302884 -0.742131 3 7 0 -1.497613 -1.519638 -0.663689 4 1 0 -2.165916 -1.252069 0.105510 5 1 0 -2.035214 -1.668361 -1.522914 6 1 0 -0.999771 -2.389552 -0.450714 7 6 0 -1.396806 0.811958 0.016730 8 8 0 -2.350042 0.380341 0.743108 9 8 0 -0.985723 1.983343 -0.141534 10 1 0 -0.499153 -0.038978 -1.795786 11 6 0 1.763227 0.487167 -0.497166 12 6 0 3.188279 0.178652 -0.043168 13 1 0 3.882488 0.929783 -0.431254 14 1 0 3.277725 0.179262 1.045933 15 1 0 3.513496 -0.800471 -0.410127 16 1 0 1.752025 0.599984 -1.588696 17 1 0 1.424274 1.440372 -0.081787 18 6 0 0.646917 -0.782727 1.402400 19 1 0 1.584377 -1.166031 1.811128 20 1 0 0.428380 0.175062 1.884191 21 1 0 -0.141729 -1.487599 1.683900 22 1 0 1.110471 -1.543575 -0.557008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4128143 1.0985557 0.9489957 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6212000390 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.33D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 536. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1503 308. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 875. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-11 for 1363 1314. Error on total polarization charges = 0.00604 SCF Done: E(RHF) = -438.963447608 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 14 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 15 to 15 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 16 to 16 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 17: I= 17 to 17 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 18: I= 18 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 19: I= 19 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 20: I= 20 to 20 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 21: I= 21 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 22: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 23: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 24: I= 24 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 25: I= 26 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400423351D-01 E2= -0.1697646957D+00 alpha-beta T2 = 0.3051968713D+00 E2= -0.9751446545D+00 beta-beta T2 = 0.5400423351D-01 E2= -0.1697646957D+00 ANorm= 0.1188783133D+01 E2 = -0.1314674046D+01 EUMP2 = -0.44027812165390D+03 ********************************************************************** 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) (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 -- -20.50857 -20.50017 -15.67696 -11.34677 -11.29016 Alpha occ. eigenvalues -- -11.24689 -11.22031 -11.22000 -11.21315 -1.37655 Alpha occ. eigenvalues -- -1.29963 -1.26734 -1.10274 -0.99931 -0.95363 Alpha occ. eigenvalues -- -0.87146 -0.80337 -0.76492 -0.73771 -0.71617 Alpha occ. eigenvalues -- -0.66148 -0.64139 -0.61899 -0.59655 -0.58548 Alpha occ. eigenvalues -- -0.57795 -0.54641 -0.53631 -0.51866 -0.51071 Alpha occ. eigenvalues -- -0.48287 -0.46679 -0.46441 -0.41797 -0.39780 Alpha occ. eigenvalues -- -0.39541 Alpha virt. eigenvalues -- 0.19123 0.20857 0.23787 0.24937 0.27287 Alpha virt. eigenvalues -- 0.28776 0.28993 0.30919 0.31604 0.32190 Alpha virt. eigenvalues -- 0.32725 0.33777 0.36892 0.37173 0.38109 Alpha virt. eigenvalues -- 0.39796 0.43324 0.44478 0.45960 0.49938 Alpha virt. eigenvalues -- 0.53286 0.59876 0.69940 0.70708 0.73405 Alpha virt. eigenvalues -- 0.74540 0.75960 0.82476 0.83539 0.84922 Alpha virt. eigenvalues -- 0.86544 0.88070 0.91509 0.93751 0.94159 Alpha virt. eigenvalues -- 0.95694 0.98293 1.01243 1.02367 1.07010 Alpha virt. eigenvalues -- 1.07695 1.09380 1.10864 1.11538 1.13524 Alpha virt. eigenvalues -- 1.13664 1.15638 1.15991 1.16734 1.18259 Alpha virt. eigenvalues -- 1.19205 1.19915 1.22185 1.22919 1.24601 Alpha virt. eigenvalues -- 1.25630 1.25945 1.28856 1.34014 1.35471 Alpha virt. eigenvalues -- 1.37289 1.40815 1.46684 1.52572 1.55104 Alpha virt. eigenvalues -- 1.60054 1.61814 1.71099 1.72011 1.78913 Alpha virt. eigenvalues -- 1.83446 1.84804 1.88647 1.89860 1.99448 Alpha virt. eigenvalues -- 2.00336 2.08582 2.10211 2.10435 2.12115 Alpha virt. eigenvalues -- 2.15007 2.16245 2.17947 2.20869 2.23261 Alpha virt. eigenvalues -- 2.27165 2.27651 2.28364 2.31076 2.33469 Alpha virt. eigenvalues -- 2.37926 2.39483 2.41140 2.47884 2.49916 Alpha virt. eigenvalues -- 2.52337 2.54353 2.62656 2.65160 2.65905 Alpha virt. eigenvalues -- 2.67426 2.70230 2.73637 2.76590 2.79204 Alpha virt. eigenvalues -- 2.87111 2.91729 2.96596 3.03295 3.06879 Alpha virt. eigenvalues -- 3.13410 3.14868 3.22266 3.30460 3.36160 Alpha virt. eigenvalues -- 3.51990 4.20451 4.39708 4.57113 4.66902 Alpha virt. eigenvalues -- 4.74784 4.78316 4.86031 4.95638 5.10747 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.50857 -20.50017 -15.67696 -11.34677 -11.29016 1 1 C 1S 0.00000 0.00000 0.00000 -0.00011 0.00665 2 2S 0.00000 0.00001 0.00002 -0.00032 0.00010 3 2PX -0.00001 -0.00001 0.00005 0.00011 -0.00013 4 2PY 0.00000 0.00001 0.00003 -0.00015 0.00005 5 2PZ 0.00000 0.00001 0.00001 -0.00005 -0.00009 6 3S -0.00003 -0.00010 -0.00032 0.00118 0.00511 7 3PX 0.00001 0.00008 0.00008 -0.00028 -0.00293 8 3PY 0.00000 -0.00002 -0.00015 0.00103 0.00009 9 3PZ 0.00003 -0.00009 0.00023 -0.00040 -0.00072 10 4XX 0.00001 0.00001 -0.00006 -0.00003 -0.00025 11 4YY 0.00001 0.00002 -0.00002 -0.00010 -0.00019 12 4ZZ 0.00001 0.00001 -0.00002 -0.00013 -0.00024 13 4XY 0.00000 0.00000 -0.00002 -0.00003 0.00003 14 4XZ 0.00000 -0.00001 0.00000 0.00005 -0.00013 15 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00005 16 2 C 1S -0.00001 -0.00001 -0.00004 0.00462 0.99605 17 2S 0.00001 -0.00001 -0.00004 0.00045 0.02882 18 2PX 0.00003 0.00001 -0.00015 -0.00001 -0.00051 19 2PY -0.00001 -0.00003 -0.00021 0.00005 -0.00082 20 2PZ -0.00003 -0.00002 0.00000 0.00008 0.00029 21 3S 0.00002 0.00013 0.00194 0.00241 -0.02155 22 3PX 0.00005 -0.00002 -0.00046 -0.00121 0.00061 23 3PY -0.00009 -0.00013 -0.00077 0.00162 0.00114 24 3PZ -0.00006 0.00007 0.00015 0.00046 -0.00292 25 4XX -0.00005 0.00000 -0.00006 -0.00029 -0.00132 26 4YY 0.00000 -0.00008 -0.00002 -0.00033 -0.00136 27 4ZZ -0.00005 -0.00002 -0.00012 -0.00014 -0.00110 28 4XY 0.00002 0.00002 0.00006 0.00009 -0.00003 29 4XZ 0.00003 -0.00001 -0.00001 0.00009 -0.00001 30 4YZ -0.00001 -0.00002 0.00000 -0.00016 -0.00003 31 3 N 1S -0.00001 0.00000 0.99495 -0.00005 -0.00024 32 2S -0.00001 0.00002 0.02537 -0.00029 -0.00009 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00003 34 2PY -0.00001 0.00000 -0.00009 -0.00009 0.00011 35 2PZ -0.00003 0.00000 -0.00010 0.00000 -0.00001 36 3S 0.00020 -0.00013 -0.00287 0.00101 0.00514 37 3PX -0.00010 -0.00004 -0.00037 0.00008 0.00140 38 3PY -0.00003 -0.00006 -0.00050 0.00059 0.00115 39 3PZ 0.00011 -0.00001 0.00003 0.00012 0.00028 40 4XX -0.00003 0.00001 -0.00349 -0.00013 -0.00035 41 4YY -0.00005 -0.00001 -0.00353 0.00000 -0.00058 42 4ZZ -0.00003 0.00001 -0.00343 -0.00016 -0.00013 43 4XY 0.00000 0.00000 -0.00010 0.00001 -0.00035 44 4XZ 0.00000 -0.00001 0.00000 -0.00003 0.00010 45 4YZ -0.00001 -0.00001 0.00001 0.00013 0.00008 46 4 H 1S -0.00001 -0.00001 0.00036 -0.00002 -0.00012 47 2S -0.00033 -0.00003 0.00042 -0.00005 0.00002 48 5 H 1S 0.00000 0.00000 0.00034 -0.00006 -0.00016 49 2S 0.00001 0.00000 0.00035 -0.00003 0.00025 50 6 H 1S -0.00001 0.00000 0.00033 0.00002 -0.00023 51 2S 0.00000 0.00000 0.00038 0.00013 -0.00032 52 7 C 1S -0.00001 -0.00001 -0.00001 0.99596 -0.00490 53 2S 0.00050 0.00051 -0.00003 0.02602 -0.00024 54 2PX -0.00014 0.00004 0.00001 0.00000 0.00018 55 2PY -0.00007 0.00010 0.00004 -0.00007 -0.00022 56 2PZ 0.00009 -0.00003 0.00001 0.00019 -0.00012 57 3S -0.00025 -0.00037 -0.00051 -0.00731 0.00450 58 3PX 0.00016 0.00009 0.00006 -0.00178 0.00096 59 3PY -0.00018 -0.00022 0.00002 0.00337 -0.00345 60 3PZ -0.00011 -0.00008 -0.00004 0.00128 -0.00096 61 4XX -0.00033 -0.00016 -0.00004 -0.00127 -0.00019 62 4YY -0.00017 -0.00058 -0.00007 -0.00072 -0.00030 63 4ZZ -0.00021 -0.00008 -0.00004 -0.00165 -0.00027 64 4XY -0.00019 -0.00025 0.00000 0.00059 0.00003 65 4XZ 0.00022 0.00005 0.00001 -0.00067 0.00006 66 4YZ 0.00014 0.00011 0.00001 -0.00028 -0.00013 67 8 O 1S 0.99468 0.00181 0.00000 -0.00024 -0.00003 68 2S 0.02099 -0.00002 -0.00004 0.00027 -0.00020 69 2PX 0.00097 0.00001 -0.00001 0.00007 -0.00008 70 2PY 0.00034 -0.00002 0.00000 0.00013 -0.00001 71 2PZ -0.00077 -0.00001 0.00002 -0.00007 0.00004 72 3S 0.00418 0.00034 0.00020 -0.00044 0.00004 73 3PX -0.00019 0.00012 0.00010 -0.00056 0.00008 74 3PY -0.00010 0.00000 0.00014 -0.00103 0.00034 75 3PZ 0.00013 -0.00012 -0.00008 0.00054 0.00004 76 4XX -0.00392 0.00000 -0.00001 -0.00010 -0.00009 77 4YY -0.00391 -0.00012 -0.00004 -0.00004 -0.00001 78 4ZZ -0.00396 -0.00001 -0.00001 -0.00001 -0.00018 79 4XY 0.00003 -0.00005 0.00002 -0.00019 0.00000 80 4XZ -0.00012 -0.00010 -0.00003 0.00035 -0.00013 81 4YZ 0.00001 0.00004 -0.00001 0.00012 0.00000 82 9 O 1S -0.00184 0.99469 -0.00002 -0.00024 -0.00008 83 2S -0.00009 0.02102 -0.00007 0.00044 -0.00045 84 2PX 0.00002 -0.00046 0.00000 -0.00013 0.00002 85 2PY -0.00002 -0.00129 0.00000 -0.00014 0.00007 86 2PZ -0.00002 0.00018 0.00000 0.00006 0.00000 87 3S 0.00034 0.00417 0.00036 -0.00183 0.00208 88 3PX -0.00003 0.00007 -0.00004 0.00100 -0.00041 89 3PY -0.00017 0.00015 -0.00015 0.00109 -0.00046 90 3PZ -0.00002 -0.00001 0.00000 -0.00045 0.00023 91 4XX -0.00009 -0.00395 -0.00005 0.00013 -0.00024 92 4YY 0.00009 -0.00375 -0.00001 -0.00017 -0.00016 93 4ZZ -0.00007 -0.00399 -0.00006 0.00025 -0.00031 94 4XY -0.00003 0.00007 0.00002 -0.00020 0.00003 95 4XZ 0.00002 -0.00009 0.00000 0.00013 -0.00011 96 4YZ 0.00006 0.00000 0.00000 0.00003 -0.00001 97 10 H 1S 0.00000 0.00002 -0.00007 -0.00018 0.00020 98 2S -0.00003 -0.00002 -0.00012 0.00009 0.00219 99 11 C 1S 0.00000 -0.00001 -0.00001 0.00002 -0.00006 100 2S 0.00000 -0.00004 -0.00006 0.00015 -0.00014 101 2PX -0.00001 -0.00002 0.00002 0.00006 0.00007 102 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00001 103 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00004 104 3S 0.00003 0.00026 0.00030 -0.00127 0.00023 105 3PX 0.00004 0.00008 -0.00030 0.00020 -0.00041 106 3PY -0.00001 0.00010 -0.00008 0.00031 0.00008 107 3PZ 0.00001 0.00012 -0.00003 -0.00016 -0.00038 108 4XX 0.00001 0.00000 -0.00001 -0.00005 -0.00002 109 4YY 0.00000 -0.00001 -0.00001 0.00005 -0.00004 110 4ZZ 0.00000 -0.00001 -0.00002 0.00001 -0.00005 111 4XY 0.00000 -0.00001 0.00002 -0.00001 0.00000 112 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 114 12 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00004 115 2S 0.00001 0.00002 0.00000 -0.00009 -0.00015 116 2PX 0.00000 0.00001 0.00000 -0.00002 0.00004 117 2PY 0.00000 -0.00001 0.00000 0.00002 0.00003 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 119 3S -0.00007 -0.00017 0.00009 0.00056 0.00085 120 3PX 0.00003 0.00006 -0.00004 -0.00021 -0.00053 121 3PY 0.00000 0.00000 0.00007 -0.00013 -0.00020 122 3PZ 0.00001 0.00001 -0.00003 -0.00002 0.00009 123 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00001 124 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00007 125 4ZZ 0.00000 0.00001 0.00000 -0.00003 -0.00006 126 4XY 0.00000 0.00001 -0.00001 0.00000 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00001 129 13 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 130 2S 0.00000 0.00000 -0.00001 0.00001 0.00018 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00006 132 2S 0.00001 0.00002 0.00000 -0.00008 -0.00013 133 15 H 1S 0.00000 0.00001 0.00000 -0.00003 -0.00006 134 2S 0.00001 0.00002 0.00003 -0.00013 -0.00005 135 16 H 1S 0.00000 0.00000 -0.00003 0.00007 -0.00002 136 2S 0.00001 0.00004 0.00000 -0.00006 -0.00047 137 17 H 1S 0.00000 0.00002 -0.00002 0.00001 -0.00004 138 2S 0.00000 -0.00026 -0.00003 0.00012 -0.00006 139 18 C 1S 0.00000 0.00000 0.00001 -0.00009 -0.00014 140 2S 0.00001 0.00000 0.00005 -0.00021 -0.00034 141 2PX -0.00002 -0.00001 0.00000 0.00020 0.00010 142 2PY 0.00001 0.00001 0.00001 -0.00009 -0.00006 143 2PZ -0.00001 -0.00001 0.00000 0.00012 0.00014 144 3S -0.00003 0.00006 -0.00029 0.00056 0.00065 145 3PX 0.00008 0.00003 0.00004 -0.00092 -0.00046 146 3PY -0.00003 -0.00002 -0.00003 0.00011 0.00040 147 3PZ 0.00004 -0.00002 0.00010 -0.00057 -0.00017 148 4XX 0.00001 0.00001 0.00001 -0.00013 -0.00002 149 4YY 0.00000 0.00001 0.00002 -0.00009 -0.00016 150 4ZZ 0.00001 0.00001 0.00001 -0.00006 -0.00007 151 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 152 4XZ 0.00001 0.00000 -0.00001 -0.00003 0.00004 153 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00002 154 19 H 1S -0.00001 -0.00001 0.00001 0.00008 0.00002 155 2S -0.00005 -0.00003 -0.00001 0.00055 0.00037 156 20 H 1S 0.00002 0.00001 0.00001 -0.00022 -0.00004 157 2S -0.00001 0.00001 0.00006 0.00034 -0.00055 158 21 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00008 159 2S 0.00000 0.00000 0.00000 -0.00034 -0.00007 160 22 H 1S 0.00000 -0.00001 0.00000 0.00003 -0.00017 161 2S 0.00000 -0.00003 -0.00007 0.00043 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -11.24689 -11.22031 -11.22000 -11.21315 -1.37655 1 1 C 1S 0.99590 -0.01091 -0.01151 0.00054 -0.00963 2 2S 0.02882 0.00002 -0.00017 -0.00015 0.01702 3 2PX -0.00040 -0.00001 0.00009 -0.00015 -0.01042 4 2PY 0.00015 0.00004 0.00004 0.00000 0.00259 5 2PZ 0.00003 0.00007 0.00000 -0.00004 -0.00219 6 3S -0.02071 0.00190 0.00387 -0.00014 0.01427 7 3PX 0.00090 -0.00020 0.00140 0.00100 -0.00135 8 3PY -0.00133 -0.00113 0.00123 -0.00029 0.00320 9 3PZ -0.00058 0.00195 -0.00115 0.00043 -0.00186 10 4XX -0.00129 -0.00013 -0.00022 -0.00005 0.00178 11 4YY -0.00123 -0.00006 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Eigenvalues -- 1.13524 1.13664 1.15638 1.15991 1.16734 1 1 C 1S 0.00678 0.00005 -0.00836 0.00637 -0.00350 2 2S -0.05268 -0.36889 0.40946 0.45670 -0.19797 3 2PX -0.09920 -0.02826 0.09150 0.12386 -0.02954 4 2PY -0.09618 0.10460 -0.34976 -0.44182 -0.09960 5 2PZ 0.07819 0.23712 -0.10288 -0.16477 -0.02125 6 3S 0.20192 1.31564 -0.47538 -1.15284 0.24868 7 3PX 0.27075 -0.39995 0.05814 -0.44826 0.15573 8 3PY 0.18318 0.33505 1.13501 0.78202 0.30793 9 3PZ -0.49634 -0.96195 0.27043 0.06518 0.12925 10 4XX -0.00196 -0.03687 0.01105 0.03650 -0.02158 11 4YY 0.00190 0.01096 0.01500 0.00514 0.00168 12 4ZZ 0.00883 -0.01767 0.05249 0.04924 -0.02101 13 4XY 0.00368 -0.00538 0.02549 0.03995 -0.01677 14 4XZ 0.00578 -0.01565 0.01981 0.06401 0.02065 15 4YZ -0.03931 0.05923 -0.01339 -0.07322 -0.01444 16 2 C 1S -0.00491 0.00838 0.01643 0.00345 -0.03110 17 2S 0.15048 -0.26623 0.25258 -0.06653 -0.16095 18 2PX 0.04260 -0.05234 -0.12265 0.14925 0.17318 19 2PY -0.03412 -0.23308 -0.06929 0.05859 0.14052 20 2PZ -0.10973 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0.95550 120 3PX 0.39471 -0.08794 0.07646 -0.32088 0.15307 121 3PY -0.47596 -0.66738 0.43567 -0.13262 0.57145 122 3PZ -0.49392 -0.26279 -0.31624 0.35809 -0.07445 123 4XX -0.01763 0.00200 0.06691 0.02070 0.02883 124 4YY 0.02053 0.05302 0.01551 -0.01955 -0.08795 125 4ZZ -0.06404 -0.05704 -0.01380 0.07797 0.01629 126 4XY -0.02664 -0.02562 0.06826 -0.08538 0.01708 127 4XZ -0.06633 -0.04999 -0.03650 0.05303 -0.00692 128 4YZ -0.00041 -0.01163 -0.06306 0.01841 -0.01096 129 13 H 1S -0.01746 0.16552 0.45729 -0.41792 -0.10701 130 2S -0.20312 0.16037 -0.56961 0.82341 -0.46802 131 14 H 1S -0.23610 -0.12339 -0.07867 0.13586 0.03826 132 2S 0.40842 0.44558 0.43416 -0.37169 -0.23106 133 15 H 1S 0.09049 0.22138 -0.17359 -0.04614 -0.31167 134 2S -0.69032 -0.53764 0.51174 0.11678 0.33641 135 16 H 1S 0.09456 0.26506 0.25637 -0.17078 0.09075 136 2S -0.21971 -0.37628 -0.21839 0.44081 -0.77404 137 17 H 1S -0.31564 -0.18456 0.06689 -0.16858 -0.26780 138 2S 0.35410 0.44629 -0.12693 0.21327 0.27717 139 18 C 1S 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0.000221 0.000000 9 O 0.516227 -0.071176 8.400738 0.003050 -0.004558 0.000214 10 H -0.023766 0.002075 0.003050 0.437419 -0.001929 0.000048 11 C -0.002455 0.000221 -0.004558 -0.001929 5.104179 0.325371 12 C 0.000016 0.000000 0.000214 0.000048 0.325371 5.122194 13 H 0.000001 0.000000 0.000000 -0.000007 -0.036448 0.396200 14 H 0.000000 0.000000 0.000001 -0.000001 -0.034920 0.392847 15 H -0.000003 0.000000 -0.000002 0.000010 -0.039396 0.389952 16 H -0.000148 -0.000005 0.000062 0.002557 0.405484 -0.039715 17 H 0.002659 -0.000048 0.009303 0.000130 0.391365 -0.034947 18 C -0.011262 0.006044 -0.002499 0.004129 -0.054755 -0.003238 19 H 0.000162 0.000093 -0.000022 -0.000046 -0.003676 -0.000236 20 H 0.005854 -0.001569 0.001139 -0.000136 -0.003764 -0.000205 21 H -0.001414 0.000967 0.000008 0.000009 0.004041 0.000019 22 H 0.003344 -0.000171 -0.000107 -0.002400 -0.038337 -0.004251 13 14 15 16 17 18 1 C 0.004524 -0.004577 -0.003668 -0.046620 -0.036731 0.319370 2 C -0.000075 -0.000098 -0.000092 -0.004737 -0.005177 -0.058938 3 N 0.000001 0.000001 -0.000003 0.000034 -0.000047 -0.001906 4 H 0.000000 0.000000 0.000000 -0.000005 -0.000003 0.000451 5 H 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000044 6 H 0.000000 0.000000 -0.000001 0.000005 0.000011 0.000373 7 C 0.000001 0.000000 -0.000003 -0.000148 0.002659 -0.011262 8 O 0.000000 0.000000 0.000000 -0.000005 -0.000048 0.006044 9 O 0.000000 0.000001 -0.000002 0.000062 0.009303 -0.002499 10 H -0.000007 -0.000001 0.000010 0.002557 0.000130 0.004129 11 C -0.036448 -0.034920 -0.039396 0.405484 0.391365 -0.054755 12 C 0.396200 0.392847 0.389952 -0.039715 -0.034947 -0.003238 13 H 0.526485 -0.027068 -0.026781 -0.003650 -0.001968 -0.000008 14 H -0.027068 0.534496 -0.028592 0.003804 -0.002676 0.000531 15 H -0.026781 -0.028592 0.543048 -0.001980 0.003591 -0.000027 16 H -0.003650 0.003804 -0.001980 0.544647 -0.026041 0.004522 17 H -0.001968 -0.002676 0.003591 -0.026041 0.505157 -0.004296 18 C -0.000008 0.000531 -0.000027 0.004522 -0.004296 5.179093 19 H 0.000042 -0.001345 0.000325 -0.000088 0.000024 0.394067 20 H -0.000030 0.000274 0.000054 0.000003 0.003287 0.387104 21 H 0.000001 0.000050 -0.000034 -0.000085 -0.000106 0.394549 22 H -0.000062 0.000232 0.003088 -0.001907 0.004254 -0.045168 19 20 21 22 1 C -0.032249 -0.035412 -0.037952 0.412962 2 C 0.004821 -0.005357 -0.003704 -0.050745 3 N -0.000153 0.000183 -0.000547 -0.005351 4 H 0.000018 -0.000025 -0.000097 -0.000084 5 H 0.000002 -0.000007 0.000084 -0.000113 6 H -0.000149 0.000046 0.000797 0.003776 7 C 0.000162 0.005854 -0.001414 0.003344 8 O 0.000093 -0.001569 0.000967 -0.000171 9 O -0.000022 0.001139 0.000008 -0.000107 10 H -0.000046 -0.000136 0.000009 -0.002400 11 C -0.003676 -0.003764 0.004041 -0.038337 12 C -0.000236 -0.000205 0.000019 -0.004251 13 H 0.000042 -0.000030 0.000001 -0.000062 14 H -0.001345 0.000274 0.000050 0.000232 15 H 0.000325 0.000054 -0.000034 0.003088 16 H -0.000088 0.000003 -0.000085 -0.001907 17 H 0.000024 0.003287 -0.000106 0.004254 18 C 0.394067 0.387104 0.394549 -0.045168 19 H 0.505129 -0.025129 -0.024947 -0.003548 20 H -0.025129 0.517437 -0.026454 0.004200 21 H -0.024947 -0.026454 0.527135 -0.001566 22 H -0.003548 0.004200 -0.001566 0.534015 Mulliken charges: 1 1 C -0.185317 2 C -0.113019 3 N -0.890535 4 H 0.494170 5 H 0.467982 6 H 0.463130 7 C 0.807945 8 O -0.802341 9 O -0.750578 10 H 0.245997 11 C -0.310632 12 C -0.493738 13 H 0.168843 14 H 0.167043 15 H 0.160510 16 H 0.163865 17 H 0.192260 18 C -0.508181 19 H 0.186906 20 H 0.178505 21 H 0.169247 22 H 0.187939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002622 2 C 0.132978 3 N 0.534747 7 C 0.807945 8 O -0.802341 9 O -0.750578 11 C 0.045494 12 C 0.002657 18 C 0.026477 Electronic spatial extent (au): = 1375.1017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2385 Y= -11.5597 Z= -4.7451 Tot= 12.6946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8351 YY= -56.6908 ZZ= -53.2239 XY= 15.6058 XZ= 10.0918 YZ= 3.9871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5851 YY= 0.5591 ZZ= 4.0260 XY= 15.6058 XZ= 10.0918 YZ= 3.9871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4231 YYY= -53.9765 ZZZ= -13.3532 XYY= -8.1202 XXY= -27.3436 XXZ= -23.9412 XZZ= -7.9205 YZZ= -7.6733 YYZ= -7.0068 XYZ= -5.3989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.9142 YYYY= -398.9132 ZZZZ= -243.3064 XXXY= 61.5416 XXXZ= 53.1710 YYYX= 62.5447 YYYZ= 25.6343 ZZZX= 21.6469 ZZZY= 14.9590 XXYY= -235.4273 XXZZ= -221.3234 YYZZ= -100.3173 XXYZ= 7.8617 YYXZ= 11.9135 ZZXY= 16.3286 N-N= 4.956212000390D+02 E-N=-2.020165060986D+03 KE= 4.379137290162D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.508570 29.148373 2 O -20.500167 29.148473 3 O -15.676956 22.076026 4 O -11.346772 16.015086 5 O -11.290161 16.010645 6 O -11.246887 16.009441 7 O -11.220313 16.003773 8 O -11.220004 16.005955 9 O -11.213151 16.004040 10 O -1.376549 2.364838 11 O -1.299633 2.008758 12 O -1.267336 2.620161 13 O -1.102735 1.348632 14 O -0.999308 1.390176 15 O -0.953627 1.415066 16 O -0.871457 1.369715 17 O -0.803367 1.274152 18 O -0.764922 1.286136 19 O -0.737714 1.411133 20 O -0.716168 1.964126 21 O -0.661482 1.595648 22 O -0.641388 1.127701 23 O -0.618990 1.043633 24 O -0.596553 1.934806 25 O -0.585479 1.666751 26 O -0.577946 1.246091 27 O -0.546412 1.400388 28 O -0.536313 1.093005 29 O -0.518661 1.268750 30 O -0.510708 1.214088 31 O -0.482872 1.287434 32 O -0.466790 1.262528 33 O -0.464408 1.264957 34 O -0.417969 2.325736 35 O -0.397804 2.187271 36 O -0.395408 2.163373 37 V 0.191230 0.969230 38 V 0.208565 1.463716 39 V 0.237869 0.853051 40 V 0.249365 1.022316 41 V 0.272874 1.072725 42 V 0.287756 0.964864 43 V 0.289925 0.924949 44 V 0.309189 1.167888 45 V 0.316036 0.895435 46 V 0.321901 1.110536 47 V 0.327246 0.894941 48 V 0.337766 1.103623 49 V 0.368920 0.969302 50 V 0.371730 1.280313 51 V 0.381091 1.177485 52 V 0.397961 1.247862 53 V 0.433241 1.642065 54 V 0.444776 1.408116 55 V 0.459600 1.502139 56 V 0.499383 1.823940 57 V 0.532860 1.789228 58 V 0.598764 1.596779 59 V 0.699398 1.742914 60 V 0.707077 1.752731 61 V 0.734051 1.832962 62 V 0.745404 1.818550 63 V 0.759598 1.895953 64 V 0.824764 2.606984 65 V 0.835392 2.168069 66 V 0.849217 2.674673 67 V 0.865442 2.152798 68 V 0.880701 2.291057 69 V 0.915093 2.648760 70 V 0.937511 2.428507 71 V 0.941593 2.783431 72 V 0.956943 2.845693 73 V 0.982928 2.327880 74 V 1.012425 2.590675 75 V 1.023675 2.655867 76 V 1.070099 2.473192 77 V 1.076946 2.829389 78 V 1.093798 2.588051 79 V 1.108645 2.716670 80 V 1.115378 2.606114 81 V 1.135241 2.821468 82 V 1.136636 2.752409 83 V 1.156379 2.670907 84 V 1.159911 2.657754 85 V 1.167340 2.681582 86 V 1.182588 2.685989 87 V 1.192052 2.724137 88 V 1.199147 2.626239 89 V 1.221850 2.720569 90 V 1.229190 2.764404 91 V 1.246014 2.576179 92 V 1.256296 2.860759 93 V 1.259447 2.812840 94 V 1.288557 2.625564 95 V 1.340141 3.320341 96 V 1.354707 2.702970 97 V 1.372887 2.862151 98 V 1.408152 3.228121 99 V 1.466840 3.240384 100 V 1.525720 3.070165 101 V 1.551039 2.585136 102 V 1.600540 2.603075 103 V 1.618144 2.550796 104 V 1.710991 2.752941 105 V 1.720108 2.721948 106 V 1.789129 2.789230 107 V 1.834463 2.703455 108 V 1.848038 2.852412 109 V 1.886471 2.818086 110 V 1.898604 2.776026 111 V 1.994478 2.936228 112 V 2.003356 3.054128 113 V 2.085816 3.067264 114 V 2.102113 3.232529 115 V 2.104349 3.125248 116 V 2.121154 3.345886 117 V 2.150070 2.974720 118 V 2.162453 3.061036 119 V 2.179470 3.168470 120 V 2.208688 3.182969 121 V 2.232612 3.174656 122 V 2.271650 3.280292 123 V 2.276515 3.349304 124 V 2.283644 3.325480 125 V 2.310760 3.345448 126 V 2.334689 3.431322 127 V 2.379259 3.450040 128 V 2.394832 3.382467 129 V 2.411398 3.440637 130 V 2.478837 3.755139 131 V 2.499162 3.651070 132 V 2.523374 3.652107 133 V 2.543530 3.600760 134 V 2.626565 3.699485 135 V 2.651596 3.772270 136 V 2.659048 3.718006 137 V 2.674261 3.745043 138 V 2.702300 3.797016 139 V 2.736371 3.846553 140 V 2.765903 3.759963 141 V 2.792040 3.898312 142 V 2.871110 4.086875 143 V 2.917294 4.132296 144 V 2.965961 4.098826 145 V 3.032953 4.261751 146 V 3.068793 4.102720 147 V 3.134101 4.312773 148 V 3.148684 4.509225 149 V 3.222658 4.758012 150 V 3.304603 4.679894 151 V 3.361605 5.065861 152 V 3.519901 4.973532 153 V 4.204509 10.176558 154 V 4.397083 10.619297 155 V 4.571133 10.277919 156 V 4.669023 10.314721 157 V 4.747845 10.491406 158 V 4.783164 11.111022 159 V 4.860308 10.788696 160 V 4.956378 10.670487 161 V 5.107472 10.901638 Total kinetic energy from orbitals= 4.379137290162D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Isoleucine Zwitterion Storage needed: 79398 in NPA, 104666 in NBO ( 33551792 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -11.09312 2 C 1 S Val( 2S) 0.96991 -0.23275 3 C 1 S Ryd( 3S) 0.00120 1.76385 4 C 1 S Ryd( 4S) 0.00001 4.78326 5 C 1 px Val( 2p) 1.03003 -0.05483 6 C 1 px Ryd( 3p) 0.00296 1.02088 7 C 1 py Val( 2p) 1.16801 -0.07705 8 C 1 py Ryd( 3p) 0.00361 1.06993 9 C 1 pz Val( 2p) 1.06993 -0.05985 10 C 1 pz Ryd( 3p) 0.00406 1.03313 11 C 1 dxy Ryd( 3d) 0.00128 2.51625 12 C 1 dxz Ryd( 3d) 0.00095 2.40084 13 C 1 dyz Ryd( 3d) 0.00115 2.35013 14 C 1 dx2y2 Ryd( 3d) 0.00137 2.45697 15 C 1 dz2 Ryd( 3d) 0.00167 2.60876 16 C 2 S Cor( 1S) 1.99907 -11.14976 17 C 2 S Val( 2S) 1.00727 -0.27004 18 C 2 S Ryd( 3S) 0.00177 1.78614 19 C 2 S Ryd( 4S) 0.00002 4.72691 20 C 2 px Val( 2p) 0.99853 -0.06563 21 C 2 px Ryd( 3p) 0.00394 0.95474 22 C 2 py Val( 2p) 0.87326 -0.03962 23 C 2 py Ryd( 3p) 0.00503 1.00088 24 C 2 pz Val( 2p) 1.22903 -0.11725 25 C 2 pz Ryd( 3p) 0.00584 1.14309 26 C 2 dxy Ryd( 3d) 0.00242 2.54337 27 C 2 dxz Ryd( 3d) 0.00101 2.42179 28 C 2 dyz Ryd( 3d) 0.00098 2.34029 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.50525 30 C 2 dz2 Ryd( 3d) 0.00221 2.53128 31 N 3 S Cor( 1S) 1.99961 -15.50415 32 N 3 S Val( 2S) 1.38933 -0.82516 33 N 3 S Ryd( 3S) 0.00079 1.75064 34 N 3 S Ryd( 4S) 0.00001 4.18021 35 N 3 px Val( 2p) 1.48258 -0.37906 36 N 3 px Ryd( 3p) 0.00158 1.05516 37 N 3 py Val( 2p) 1.42627 -0.35967 38 N 3 py Ryd( 3p) 0.00211 1.04869 39 N 3 pz Val( 2p) 1.52449 -0.39311 40 N 3 pz Ryd( 3p) 0.00178 1.10302 41 N 3 dxy Ryd( 3d) 0.00147 2.58703 42 N 3 dxz Ryd( 3d) 0.00180 2.53763 43 N 3 dyz Ryd( 3d) 0.00042 2.19945 44 N 3 dx2y2 Ryd( 3d) 0.00079 2.18563 45 N 3 dz2 Ryd( 3d) 0.00107 2.39280 46 H 4 S Val( 1S) 0.48634 0.25334 47 H 4 S Ryd( 2S) 0.00464 0.86545 48 H 5 S Val( 1S) 0.51960 0.27880 49 H 5 S Ryd( 2S) 0.00063 0.70066 50 H 6 S Val( 1S) 0.52833 0.26779 51 H 6 S Ryd( 2S) 0.00108 0.74360 52 C 7 S Cor( 1S) 1.99952 -11.22137 53 C 7 S Val( 2S) 0.75383 -0.06879 54 C 7 S Ryd( 3S) 0.00714 1.57910 55 C 7 S Ryd( 4S) 0.00035 3.84659 56 C 7 px Val( 2p) 0.71779 0.08596 57 C 7 px Ryd( 3p) 0.01354 0.95936 58 C 7 py Val( 2p) 0.78190 0.10593 59 C 7 py Ryd( 3p) 0.01912 0.98560 60 C 7 pz Val( 2p) 0.71073 0.05811 61 C 7 pz Ryd( 3p) 0.00932 0.90289 62 C 7 dxy Ryd( 3d) 0.00304 2.94643 63 C 7 dxz Ryd( 3d) 0.00124 2.79368 64 C 7 dyz Ryd( 3d) 0.00316 2.76985 65 C 7 dx2y2 Ryd( 3d) 0.00278 2.85570 66 C 7 dz2 Ryd( 3d) 0.00162 2.60607 67 O 8 S Cor( 1S) 1.99978 -20.25731 68 O 8 S Val( 2S) 1.72433 -1.12206 69 O 8 S Ryd( 3S) 0.00051 2.20063 70 O 8 S Ryd( 4S) 0.00019 3.82876 71 O 8 px Val( 2p) 1.64762 -0.36444 72 O 8 px Ryd( 3p) 0.00083 1.60728 73 O 8 py Val( 2p) 1.84004 -0.39370 74 O 8 py Ryd( 3p) 0.00124 1.60594 75 O 8 pz Val( 2p) 1.67905 -0.36161 76 O 8 pz Ryd( 3p) 0.00084 1.51889 77 O 8 dxy Ryd( 3d) 0.00269 2.36914 78 O 8 dxz Ryd( 3d) 0.00432 2.55924 79 O 8 dyz Ryd( 3d) 0.00202 2.27848 80 O 8 dx2y2 Ryd( 3d) 0.00307 2.31619 81 O 8 dz2 Ryd( 3d) 0.00367 2.21097 82 O 9 S Cor( 1S) 1.99978 -20.23898 83 O 9 S Val( 2S) 1.71432 -1.10476 84 O 9 S Ryd( 3S) 0.00050 2.26137 85 O 9 S Ryd( 4S) 0.00011 3.75196 86 O 9 px Val( 2p) 1.75773 -0.35809 87 O 9 px Ryd( 3p) 0.00130 1.53461 88 O 9 py Val( 2p) 1.62865 -0.37183 89 O 9 py Ryd( 3p) 0.00048 1.83065 90 O 9 pz Val( 2p) 1.74487 -0.35013 91 O 9 pz Ryd( 3p) 0.00121 1.42571 92 O 9 dxy Ryd( 3d) 0.00516 2.44776 93 O 9 dxz Ryd( 3d) 0.00049 2.20653 94 O 9 dyz Ryd( 3d) 0.00480 2.28746 95 O 9 dx2y2 Ryd( 3d) 0.00489 2.53065 96 O 9 dz2 Ryd( 3d) 0.00173 2.33106 97 H 10 S Val( 1S) 0.73504 0.19662 98 H 10 S Ryd( 2S) 0.00118 0.78445 99 C 11 S Cor( 1S) 1.99933 -11.07138 100 C 11 S Val( 2S) 1.02447 -0.23925 101 C 11 S Ryd( 3S) 0.00117 1.65907 102 C 11 S Ryd( 4S) 0.00001 4.73136 103 C 11 px Val( 2p) 1.03754 -0.02978 104 C 11 px Ryd( 3p) 0.00314 0.95029 105 C 11 py Val( 2p) 1.14634 -0.04746 106 C 11 py Ryd( 3p) 0.00207 0.88158 107 C 11 pz Val( 2p) 1.20475 -0.06078 108 C 11 pz Ryd( 3p) 0.00484 1.04658 109 C 11 dxy Ryd( 3d) 0.00142 2.51435 110 C 11 dxz Ryd( 3d) 0.00059 2.32549 111 C 11 dyz Ryd( 3d) 0.00082 2.30629 112 C 11 dx2y2 Ryd( 3d) 0.00123 2.48298 113 C 11 dz2 Ryd( 3d) 0.00220 2.56818 114 C 12 S Cor( 1S) 1.99948 -11.07328 115 C 12 S Val( 2S) 1.09398 -0.27453 116 C 12 S Ryd( 3S) 0.00041 1.50542 117 C 12 S Ryd( 4S) 0.00001 4.66731 118 C 12 px Val( 2p) 1.09824 -0.03944 119 C 12 px Ryd( 3p) 0.00157 0.81020 120 C 12 py Val( 2p) 1.22161 -0.06348 121 C 12 py Ryd( 3p) 0.00221 0.90298 122 C 12 pz Val( 2p) 1.21415 -0.06094 123 C 12 pz Ryd( 3p) 0.00165 0.86763 124 C 12 dxy Ryd( 3d) 0.00140 2.40359 125 C 12 dxz Ryd( 3d) 0.00060 2.27640 126 C 12 dyz Ryd( 3d) 0.00074 2.25944 127 C 12 dx2y2 Ryd( 3d) 0.00125 2.43001 128 C 12 dz2 Ryd( 3d) 0.00208 2.54043 129 H 13 S Val( 1S) 0.77565 0.18143 130 H 13 S Ryd( 2S) 0.00064 0.82427 131 H 14 S Val( 1S) 0.78396 0.17576 132 H 14 S Ryd( 2S) 0.00081 0.87524 133 H 15 S Val( 1S) 0.78630 0.17060 134 H 15 S Ryd( 2S) 0.00093 0.84532 135 H 16 S Val( 1S) 0.77879 0.17924 136 H 16 S Ryd( 2S) 0.00125 0.85847 137 H 17 S Val( 1S) 0.76024 0.20450 138 H 17 S Ryd( 2S) 0.00180 0.90321 139 C 18 S Cor( 1S) 1.99945 -11.07704 140 C 18 S Val( 2S) 1.08918 -0.27952 141 C 18 S Ryd( 3S) 0.00062 1.54548 142 C 18 S Ryd( 4S) 0.00001 4.66256 143 C 18 px Val( 2p) 1.23781 -0.07857 144 C 18 px Ryd( 3p) 0.00309 0.98152 145 C 18 py Val( 2p) 1.23390 -0.07636 146 C 18 py Ryd( 3p) 0.00245 0.91758 147 C 18 pz Val( 2p) 1.07785 -0.04493 148 C 18 pz Ryd( 3p) 0.00180 0.77366 149 C 18 dxy Ryd( 3d) 0.00166 2.43064 150 C 18 dxz Ryd( 3d) 0.00071 2.28611 151 C 18 dyz Ryd( 3d) 0.00097 2.33634 152 C 18 dx2y2 Ryd( 3d) 0.00111 2.35464 153 C 18 dz2 Ryd( 3d) 0.00159 2.54910 154 H 19 S Val( 1S) 0.76652 0.18441 155 H 19 S Ryd( 2S) 0.00066 0.86697 156 H 20 S Val( 1S) 0.77444 0.17287 157 H 20 S Ryd( 2S) 0.00089 0.88804 158 H 21 S Val( 1S) 0.78024 0.16820 159 H 21 S Ryd( 2S) 0.00104 0.86387 160 H 22 S Val( 1S) 0.76361 0.17717 161 H 22 S Ryd( 2S) 0.00189 0.85744 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25535 1.99921 4.23789 0.01825 6.25535 C 2 -0.13123 1.99907 4.10809 0.02408 6.13123 N 3 -0.83411 1.99961 5.82268 0.01181 7.83411 H 4 0.50902 0.00000 0.48634 0.00464 0.49098 H 5 0.47976 0.00000 0.51960 0.00063 0.52024 H 6 0.47059 0.00000 0.52833 0.00108 0.52941 C 7 0.97492 1.99952 2.96425 0.06132 5.02508 O 8 -0.91022 1.99978 6.89105 0.01939 8.91022 O 9 -0.86600 1.99978 6.84556 0.02066 8.86600 H 10 0.26378 0.00000 0.73504 0.00118 0.73622 C 11 -0.42992 1.99933 4.41311 0.01748 6.42992 C 12 -0.63938 1.99948 4.62798 0.01191 6.63938 H 13 0.22371 0.00000 0.77565 0.00064 0.77629 H 14 0.21523 0.00000 0.78396 0.00081 0.78477 H 15 0.21278 0.00000 0.78630 0.00093 0.78722 H 16 0.21996 0.00000 0.77879 0.00125 0.78004 H 17 0.23796 0.00000 0.76024 0.00180 0.76204 C 18 -0.65221 1.99945 4.63874 0.01401 6.65221 H 19 0.23282 0.00000 0.76652 0.00066 0.76718 H 20 0.22467 0.00000 0.77444 0.00089 0.77533 H 21 0.21872 0.00000 0.78024 0.00104 0.78128 H 22 0.23450 0.00000 0.76361 0.00189 0.76550 ======================================================================= * Total * 0.00000 17.99524 53.78842 0.21635 72.00000 Natural Population -------------------------------------------------------- Core 17.99524 ( 99.9735% of 18) Valence 53.78842 ( 99.6082% of 54) Natural Minimal Basis 71.78365 ( 99.6995% of 72) Natural Rydberg Basis 0.21635 ( 0.3005% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.27)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.01)2p( 3.10)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.39)2p( 4.43)3p( 0.01)3d( 0.01) H 4 1S( 0.49) H 5 1S( 0.52) H 6 1S( 0.53) C 7 [core]2S( 0.75)2p( 2.21)3S( 0.01)3p( 0.04)3d( 0.01) O 8 [core]2S( 1.72)2p( 5.17)3d( 0.02) O 9 [core]2S( 1.71)2p( 5.13)3d( 0.02) H 10 1S( 0.74) C 11 [core]2S( 1.02)2p( 3.39)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.09)2p( 3.53)3p( 0.01)3d( 0.01) H 13 1S( 0.78) H 14 1S( 0.78) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.76) C 18 [core]2S( 1.09)2p( 3.55)3p( 0.01)3d( 0.01) H 19 1S( 0.77) H 20 1S( 0.77) H 21 1S( 0.78) H 22 1S( 0.76) 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 70.90594 1.09406 9 23 0 4 3 2 0.16 2(2) 1.90 70.15464 1.84536 9 24 0 3 2 2 1.47 3(3) 1.90 70.90594 1.09406 9 23 0 4 3 2 0.16 4(1) 1.80 71.17362 0.82638 9 22 0 5 1 1 0.36 5(2) 1.80 71.11631 0.88369 9 22 0 5 1 1 0.47 6(3) 1.80 71.17362 0.82638 9 22 0 5 1 1 0.36 7(1) 1.70 71.17362 0.82638 9 22 0 5 1 1 0.36 8(2) 1.70 71.11631 0.88369 9 22 0 5 1 1 0.47 9(3) 1.70 71.17362 0.82638 9 22 0 5 1 1 0.36 10(1) 1.60 70.82117 1.17883 9 21 0 6 0 1 0.47 11(2) 1.60 70.82117 1.17883 9 21 0 6 0 1 0.47 12(1) 1.50 68.91403 3.08597 9 20 0 7 1 5 0.76 The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 13(2) 1.50 69.88735 2.11265 9 20 0 7 0 3 0.76 14(3) 1.50 70.37093 1.62907 9 20 0 7 0 2 0.66 15(4) 1.50 69.88735 2.11265 9 20 0 7 0 3 0.76 16(5) 1.50 70.37093 1.62907 9 20 0 7 0 2 0.66 17(1) 1.80 71.17362 0.82638 9 22 0 5 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99524 ( 99.974% of 18) Valence Lewis 53.17838 ( 98.478% of 54) ================== ============================ Total Lewis 71.17362 ( 98.852% of 72) ----------------------------------------------------- Valence non-Lewis 0.69447 ( 0.965% of 72) Rydberg non-Lewis 0.13190 ( 0.183% of 72) ================== ============================ Total non-Lewis 0.82638 ( 1.148% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97319) BD ( 1) C 1 - C 2 ( 48.28%) 0.6949* C 1 s( 25.00%)p 2.99( 74.87%)d 0.01( 0.13%) 0.0003 0.5000 -0.0069 0.0005 -0.7768 0.0012 0.1743 -0.0101 -0.3382 -0.0177 -0.0107 0.0215 -0.0044 0.0242 -0.0098 ( 51.72%) 0.7192* C 2 s( 29.51%)p 2.39( 70.39%)d 0.00( 0.10%) 0.0001 0.5432 -0.0024 0.0021 0.7384 0.0043 -0.1672 -0.0064 0.3609 -0.0188 -0.0127 0.0211 -0.0057 0.0183 -0.0042 2. (1.97832) BD ( 1) C 1 - C 11 ( 51.83%) 0.7200* C 1 s( 27.18%)p 2.68( 72.72%)d 0.00( 0.10%) 0.0001 0.5213 -0.0054 0.0007 0.5590 0.0016 0.6128 -0.0060 -0.1977 -0.0098 0.0255 -0.0088 -0.0102 -0.0043 -0.0131 ( 48.17%) 0.6940* C 11 s( 26.76%)p 2.73( 73.13%)d 0.00( 0.11%) 0.0003 0.5172 -0.0085 0.0015 -0.5555 -0.0020 -0.6110 -0.0087 0.2221 -0.0049 0.0269 -0.0098 -0.0108 -0.0026 -0.0135 3. (1.98552) BD ( 1) C 1 - C 18 ( 51.01%) 0.7142* C 1 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.11%) 0.0000 0.5101 -0.0081 0.0003 -0.0651 0.0091 -0.0997 -0.0146 0.8509 0.0089 0.0011 -0.0069 -0.0065 0.0003 0.0320 ( 48.99%) 0.6999* C 18 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.11%) 0.0003 0.5284 -0.0078 0.0021 0.0499 0.0069 0.0951 -0.0107 -0.8413 -0.0099 0.0003 -0.0026 -0.0065 0.0000 0.0321 4. (1.97427) BD ( 1) C 1 - H 22 ( 61.87%) 0.7866* C 1 s( 21.82%)p 3.58( 78.04%)d 0.01( 0.14%) 0.0002 -0.4668 -0.0169 0.0014 -0.2792 -0.0032 0.7627 -0.0157 0.3470 -0.0103 0.0157 0.0074 -0.0236 0.0211 0.0095 ( 38.13%) 0.6175* H 22 s(100.00%) -1.0000 -0.0037 5. (1.99232) BD ( 1) C 2 - N 3 ( 33.91%) 0.5823* C 2 s( 18.98%)p 4.25( 80.71%)d 0.02( 0.30%) -0.0001 0.4346 -0.0310 -0.0009 -0.5031 -0.0247 -0.7423 -0.0301 0.0320 -0.0205 0.0443 -0.0027 -0.0036 -0.0167 -0.0276 ( 66.09%) 0.8130* N 3 s( 29.01%)p 2.44( 70.93%)d 0.00( 0.06%) 0.0000 0.5386 0.0032 0.0012 0.5318 -0.0029 0.6464 -0.0096 -0.0921 -0.0069 0.0207 -0.0020 -0.0014 -0.0067 -0.0122 6. (1.98301) BD ( 1) C 2 - C 7 ( 55.77%) 0.7468* C 2 s( 25.94%)p 2.85( 73.93%)d 0.00( 0.13%) 0.0000 0.5093 0.0087 0.0000 -0.4389 0.0075 0.6118 0.0095 0.4145 -0.0210 -0.0240 -0.0160 0.0210 -0.0027 -0.0031 ( 44.23%) 0.6651* C 7 s( 33.14%)p 2.01( 66.70%)d 0.01( 0.17%) 0.0003 0.5739 0.0443 0.0041 0.3967 -0.0019 -0.5821 0.0115 -0.4128 -0.0121 -0.0265 -0.0130 0.0260 -0.0099 -0.0044 7. (1.97784) BD ( 1) C 2 - H 10 ( 63.22%) 0.7951* C 2 s( 25.59%)p 2.90( 74.28%)d 0.01( 0.13%) 0.0002 -0.5058 -0.0067 0.0011 -0.0818 0.0069 -0.2033 0.0029 0.8334 -0.0146 0.0007 0.0040 0.0124 -0.0002 -0.0337 ( 36.78%) 0.6064* H 10 s(100.00%) -1.0000 -0.0024 8. (1.99118) BD ( 1) N 3 - H 4 ( 77.45%) 0.8800* N 3 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0001 -0.4919 -0.0048 0.0001 0.5720 0.0035 -0.1518 0.0157 -0.6377 0.0058 0.0073 0.0226 -0.0083 -0.0091 -0.0090 ( 22.55%) 0.4749* H 4 s(100.00%) -0.9996 -0.0275 9. (1.99406) BD ( 1) N 3 - H 5 ( 74.10%) 0.8608* N 3 s( 22.73%)p 3.40( 77.17%)d 0.00( 0.10%) 0.0001 -0.4767 0.0049 0.0002 0.4520 0.0060 0.1309 0.0112 0.7417 0.0012 -0.0028 -0.0236 -0.0067 -0.0066 -0.0173 ( 25.90%) 0.5089* H 5 s(100.00%) -1.0000 0.0019 10. (1.99441) BD ( 1) N 3 - H 6 ( 73.79%) 0.8590* N 3 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.09%) -0.0001 0.4898 -0.0051 -0.0006 0.4297 -0.0093 -0.7355 -0.0116 0.1827 -0.0014 -0.0221 0.0059 -0.0080 -0.0128 -0.0129 ( 26.21%) 0.5119* H 6 s(100.00%) 1.0000 -0.0036 11. (1.99737) BD ( 1) C 7 - O 8 ( 33.21%) 0.5762* C 7 s( 32.61%)p 2.06( 67.18%)d 0.01( 0.20%) -0.0001 0.5705 -0.0240 -0.0045 -0.6180 -0.0482 -0.2111 0.0042 0.4912 0.0418 0.0205 -0.0274 -0.0190 0.0222 0.0046 ( 66.79%) 0.8173* O 8 s( 39.14%)p 1.55( 60.47%)d 0.01( 0.39%) 0.0000 0.6256 -0.0017 -0.0016 0.5929 0.0064 0.2731 0.0082 -0.4224 -0.0045 0.0259 -0.0461 -0.0194 0.0268 -0.0002 12. (1.99635) BD ( 1) C 7 - O 9 ( 33.67%) 0.5803* C 7 s( 34.15%)p 1.92( 65.66%)d 0.01( 0.19%) -0.0001 0.5836 -0.0308 -0.0041 0.2422 0.0039 0.7694 0.0632 -0.0441 0.0025 0.0246 0.0066 -0.0102 -0.0270 -0.0192 ( 66.33%) 0.8144* O 9 s( 40.73%)p 1.45( 58.85%)d 0.01( 0.42%) 0.0000 0.6382 -0.0054 0.0006 -0.2397 -0.0053 -0.7180 -0.0079 0.1244 0.0025 0.0334 -0.0026 -0.0153 -0.0440 -0.0301 13. (1.99454) BD ( 2) C 7 - O 9 ( 20.88%) 0.4570* C 7 s( 0.07%)p99.99( 99.53%)d 5.93( 0.40%) 0.0000 -0.0251 0.0068 0.0023 0.6276 -0.0439 -0.1348 0.0063 0.7609 -0.0474 0.0328 0.0103 0.0460 0.0236 -0.0138 ( 79.12%) 0.8895* O 9 s( 0.02%)p99.99( 99.64%)d14.68( 0.34%) 0.0000 -0.0151 0.0021 0.0004 0.6483 -0.0015 -0.0996 0.0012 0.7524 -0.0017 -0.0345 -0.0094 -0.0424 -0.0161 0.0087 14. (1.99071) BD ( 1) C 11 - C 12 ( 50.45%) 0.7103* C 11 s( 27.23%)p 2.67( 72.67%)d 0.00( 0.11%) 0.0001 0.5216 -0.0146 0.0006 0.7899 0.0165 -0.1816 0.0124 0.2632 -0.0058 -0.0125 0.0164 -0.0043 0.0223 -0.0113 ( 49.55%) 0.7039* C 12 s( 28.28%)p 2.53( 71.61%)d 0.00( 0.10%) 0.0002 0.5317 -0.0115 0.0015 -0.7929 -0.0060 0.1653 0.0140 -0.2446 -0.0102 -0.0100 0.0150 -0.0032 0.0237 -0.0123 15. (1.98327) BD ( 1) C 11 - H 16 ( 61.04%) 0.7813* C 11 s( 22.66%)p 3.41( 77.20%)d 0.01( 0.13%) 0.0001 -0.4760 -0.0096 0.0010 0.0028 -0.0045 -0.0865 -0.0164 0.8741 -0.0137 -0.0001 -0.0008 0.0046 0.0001 -0.0362 ( 38.96%) 0.6242* H 16 s(100.00%) -1.0000 -0.0016 16. (1.98298) BD ( 1) C 11 - H 17 ( 62.10%) 0.7880* C 11 s( 23.37%)p 3.27( 76.50%)d 0.01( 0.13%) -0.0001 0.4833 0.0097 -0.0007 -0.2560 0.0061 0.7643 0.0020 0.3390 -0.0193 -0.0169 -0.0077 0.0215 -0.0199 -0.0093 ( 37.90%) 0.6156* H 17 s(100.00%) 1.0000 0.0032 17. (1.99080) BD ( 1) C 12 - H 13 ( 61.15%) 0.7820* C 12 s( 23.98%)p 3.16( 75.90%)d 0.01( 0.12%) 0.0000 0.4897 0.0016 -0.0006 0.5489 0.0057 0.5999 -0.0118 -0.3122 0.0089 0.0264 -0.0137 -0.0152 -0.0030 -0.0106 ( 38.85%) 0.6233* H 13 s(100.00%) 1.0000 0.0003 18. (1.99194) BD ( 1) C 12 - H 14 ( 60.83%) 0.7800* C 12 s( 24.02%)p 3.16( 75.85%)d 0.01( 0.13%) 0.0000 0.4901 0.0038 -0.0003 0.0596 0.0180 -0.0021 0.0004 0.8687 -0.0033 0.0002 0.0037 -0.0001 0.0000 0.0352 ( 39.17%) 0.6258* H 14 s(100.00%) 1.0000 0.0005 19. (1.99230) BD ( 1) C 12 - H 15 ( 60.73%) 0.7793* C 12 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 0.4868 0.0044 -0.0004 0.2535 0.0164 -0.7816 0.0059 -0.2938 0.0055 -0.0152 -0.0059 0.0188 -0.0225 -0.0115 ( 39.27%) 0.6266* H 15 s(100.00%) 1.0000 0.0010 20. (1.99002) BD ( 1) C 18 - H 19 ( 61.62%) 0.7850* C 18 s( 24.26%)p 3.12( 75.62%)d 0.00( 0.12%) 0.0000 0.4926 -0.0003 -0.0005 0.7508 -0.0132 -0.3004 -0.0018 0.3192 0.0136 -0.0184 0.0182 -0.0075 0.0190 -0.0111 ( 38.38%) 0.6195* H 19 s(100.00%) 1.0000 0.0002 21. (1.99054) BD ( 1) C 18 - H 20 ( 61.30%) 0.7830* C 18 s( 23.76%)p 3.20( 76.11%)d 0.01( 0.12%) 0.0000 0.4875 0.0043 -0.0005 -0.1760 0.0015 0.7643 -0.0094 0.3815 0.0200 -0.0114 -0.0052 0.0222 -0.0226 -0.0088 ( 38.70%) 0.6221* H 20 s(100.00%) 1.0000 0.0011 22. (1.99138) BD ( 1) C 18 - H 21 ( 60.95%) 0.7807* C 18 s( 24.00%)p 3.16( 75.88%)d 0.01( 0.13%) 0.0000 0.4898 0.0019 -0.0007 -0.6332 0.0104 -0.5611 0.0025 0.2060 0.0208 0.0292 -0.0096 -0.0089 0.0036 -0.0149 ( 39.05%) 0.6249* H 21 s(100.00%) 1.0000 0.0003 23. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99907) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99961) CR ( 1) N 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99952) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99978) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 28. (1.99978) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99933) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99948) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99945) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.97203) LP ( 1) O 8 s( 56.97%)p 0.75( 42.97%)d 0.00( 0.06%) -0.0004 0.7548 -0.0014 0.0012 -0.5044 -0.0066 0.0181 -0.0027 0.4181 0.0052 -0.0013 0.0194 0.0020 -0.0145 -0.0039 33. (1.88796) LP ( 2) O 8 s( 3.83%)p25.05( 95.98%)d 0.05( 0.18%) -0.0001 0.1956 0.0065 -0.0028 0.0833 -0.0037 -0.9532 0.0053 -0.2106 0.0044 -0.0303 -0.0121 0.0251 0.0093 0.0082 34. (1.69716) LP ( 3) O 8 s( 0.02%)p99.99( 99.67%)d20.67( 0.31%) 0.0000 0.0121 -0.0015 -0.0015 -0.6192 0.0042 0.1193 -0.0002 -0.7740 0.0034 -0.0017 -0.0120 -0.0128 -0.0278 0.0452 35. (1.97596) LP ( 1) O 9 s( 59.11%)p 0.69( 40.84%)d 0.00( 0.05%) -0.0005 0.7688 0.0024 -0.0006 0.1851 0.0021 0.6083 0.0055 -0.0636 -0.0003 -0.0118 0.0001 0.0048 0.0162 0.0109 36. (1.90892) LP ( 2) O 9 s( 0.09%)p99.99( 99.69%)d 2.40( 0.22%) -0.0001 0.0301 0.0018 -0.0002 0.6964 -0.0018 -0.3170 0.0028 -0.6414 0.0008 -0.0262 0.0126 0.0267 -0.0242 -0.0068 37. (0.00476) RY*( 1) C 1 s( 2.77%)p32.50( 90.07%)d 2.58( 7.16%) 0.0000 0.0111 0.1661 0.0018 -0.0189 -0.3558 0.0312 0.5981 0.0101 0.6442 -0.0924 -0.0596 0.1457 -0.1467 -0.1294 38. (0.00283) RY*( 2) C 1 s( 1.70%)p55.02( 93.45%)d 2.86( 4.85%) 0.0000 0.0036 0.1298 0.0110 -0.0034 -0.8755 -0.0099 -0.1661 0.0058 -0.3746 0.1151 -0.1113 -0.0411 -0.1433 0.0255 39. (0.00273) RY*( 3) C 1 s( 4.71%)p19.50( 91.87%)d 0.73( 3.42%) 0.0000 0.0023 0.2170 0.0066 -0.0015 0.1680 0.0099 0.6993 0.0148 -0.6333 -0.0983 0.0052 0.0710 -0.0663 0.1227 40. (0.00048) RY*( 4) C 1 s( 89.53%)p 0.10( 9.31%)d 0.01( 1.16%) 0.0000 -0.0003 0.9447 0.0538 -0.0044 0.1496 0.0124 -0.2510 0.0033 0.0869 0.0062 0.0856 -0.0535 -0.0345 0.0133 41. (0.00035) RY*( 5) C 1 s( 0.02%)p99.99( 2.37%)d99.99( 97.61%) 0.0000 -0.0005 0.0135 -0.0006 -0.0189 0.1044 -0.0009 0.0394 -0.0263 0.1009 -0.0098 -0.7502 -0.5052 -0.1497 0.3682 42. (0.00027) RY*( 6) C 1 s( 1.02%)p 1.03( 1.05%)d95.91( 97.93%) 0.0000 -0.0014 0.0944 0.0360 -0.0101 0.0553 -0.0057 0.0074 0.0150 -0.0841 0.2974 -0.5771 0.3929 0.4595 -0.4385 43. (0.00018) RY*( 7) C 1 s( 0.34%)p 9.34( 3.16%)d99.99( 96.51%) 0.0000 0.0014 0.0058 0.0578 0.0052 -0.0181 -0.0263 0.1654 0.0184 -0.0531 0.1288 0.1615 -0.7304 0.1494 -0.6055 44. (0.00011) RY*( 8) C 1 s( 0.86%)p 5.00( 4.32%)d99.99( 94.82%) 0.0000 0.0025 0.0486 0.0792 0.0322 -0.1996 -0.0007 0.0312 -0.0065 0.0360 -0.5177 0.0471 -0.1265 0.7694 0.2643 45. (0.00008) RY*( 9) C 1 s( 4.29%)p 1.08( 4.65%)d21.21( 91.05%) 46. (0.00000) RY*(10) C 1 s( 94.73%)p 0.00( 0.26%)d 0.05( 5.01%) 47. (0.00618) RY*( 1) C 2 s( 0.28%)p99.99( 97.21%)d 8.80( 2.51%) 0.0000 0.0057 0.0528 0.0049 0.0009 -0.5429 0.0153 -0.4392 0.0320 0.6951 0.0003 0.0146 -0.1048 -0.0245 0.1151 48. (0.00434) RY*( 2) C 2 s( 3.24%)p28.61( 92.64%)d 1.27( 4.12%) 0.0000 -0.0215 0.1787 0.0004 0.0089 -0.0575 0.0207 -0.7996 -0.0179 -0.5318 -0.1082 0.0328 0.1086 -0.0684 -0.1095 49. (0.00237) RY*( 3) C 2 s( 0.31%)p99.99( 91.44%)d27.04( 8.26%) 0.0000 0.0123 0.0520 -0.0139 -0.0101 0.8073 -0.0223 -0.3034 0.0069 0.4122 -0.1836 -0.1096 -0.0662 -0.1713 0.0559 50. (0.00101) RY*( 4) C 2 s( 79.18%)p 0.04( 2.98%)d 0.23( 17.83%) 0.0000 0.0072 0.8898 -0.0081 -0.0245 -0.0089 -0.0472 0.1627 0.0088 -0.0194 -0.1906 -0.0417 -0.1238 0.2597 0.2398 51. (0.00046) RY*( 5) C 2 s( 10.40%)p 0.17( 1.80%)d 8.44( 87.80%) 0.0000 0.0044 0.3225 0.0031 0.0189 0.1114 0.0372 -0.0386 0.0084 0.0480 0.8738 0.1287 -0.0303 -0.2613 -0.1691 52. (0.00030) RY*( 6) C 2 s( 0.17%)p 4.76( 0.82%)d99.99( 99.01%) 0.0000 -0.0003 -0.0230 0.0344 0.0084 0.0175 0.0162 -0.0776 -0.0100 0.0375 0.1048 -0.5527 -0.3410 0.4855 -0.5671 53. (0.00019) RY*( 7) C 2 s( 3.37%)p 1.62( 5.46%)d27.03( 91.17%) 0.0000 0.0040 0.1802 0.0353 0.0088 -0.1447 -0.0003 0.1827 -0.0114 0.0059 -0.3534 0.0517 -0.3033 -0.6479 -0.5219 54. (0.00013) RY*( 8) C 2 s( 0.23%)p12.27( 2.81%)d99.99( 96.96%) 0.0000 0.0022 -0.0199 0.0435 -0.0292 0.1235 0.0124 -0.0452 -0.0128 0.0983 -0.0823 0.8095 -0.1603 0.4117 -0.3351 55. (0.00006) RY*( 9) C 2 s( 4.76%)p 1.14( 5.40%)d18.88( 89.84%) 56. (0.00001) RY*(10) C 2 s( 98.02%)p 0.00( 0.13%)d 0.02( 1.84%) 57. (0.00245) RY*( 1) N 3 s( 2.15%)p41.06( 88.38%)d 4.40( 9.47%) 0.0000 -0.0072 0.1465 0.0021 -0.0044 -0.6143 0.0005 0.1889 -0.0069 -0.6860 -0.0553 -0.1605 -0.1596 -0.1929 0.0563 58. (0.00179) RY*( 2) N 3 s( 10.71%)p 7.16( 76.70%)d 1.17( 12.58%) 0.0000 -0.0171 0.3264 -0.0170 0.0083 0.2209 -0.0097 -0.7649 -0.0074 -0.3647 0.1096 -0.1377 -0.1106 0.2827 0.0524 59. (0.00112) RY*( 3) N 3 s( 30.14%)p 2.05( 61.75%)d 0.27( 8.11%) 0.0000 -0.0091 0.5487 0.0162 -0.0017 -0.5495 0.0026 -0.2688 0.0011 0.4933 0.0035 0.1285 0.1878 -0.1419 -0.0958 60. (0.00019) RY*( 4) N 3 s( 41.88%)p 0.82( 34.18%)d 0.57( 23.94%) 0.0000 0.0171 0.6391 -0.1001 0.0004 0.2453 -0.0175 0.5293 0.0042 -0.0332 0.3721 0.0520 -0.1221 0.2886 -0.0046 61. (0.00007) RY*( 5) N 3 s( 9.13%)p 1.74( 15.91%)d 8.21( 74.96%) 62. (0.00003) RY*( 6) N 3 s( 3.98%)p 2.14( 8.50%)d21.98( 87.52%) 63. (0.00001) RY*( 7) N 3 s( 0.19%)p50.51( 9.46%)d99.99( 90.35%) 64. (0.00002) RY*( 8) N 3 s( 6.70%)p 0.21( 1.43%)d13.71( 91.87%) 65. (0.00002) RY*( 9) N 3 s( 5.35%)p 0.65( 3.47%)d17.06( 91.19%) 66. (0.00000) RY*(10) N 3 s( 89.85%)p 0.01( 0.48%)d 0.11( 9.68%) 67. (0.00500) RY*( 1) H 4 s(100.00%) -0.0275 0.9996 68. (0.00064) RY*( 1) H 5 s(100.00%) 0.0019 1.0000 69. (0.00109) RY*( 1) H 6 s(100.00%) 0.0036 1.0000 70. (0.02444) RY*( 1) C 7 s( 0.19%)p99.99( 98.50%)d 6.94( 1.31%) 0.0000 0.0115 0.0419 -0.0012 0.0409 -0.5759 0.0436 -0.7182 -0.0306 0.3648 -0.0051 -0.0629 -0.0132 0.0852 0.0410 71. (0.01437) RY*( 2) C 7 s( 27.08%)p 2.39( 64.73%)d 0.30( 8.19%) 0.0000 0.0484 0.5157 -0.0496 -0.0420 0.3907 0.0485 -0.5268 0.0372 -0.4601 -0.1996 0.0005 0.1956 -0.0617 -0.0033 72. (0.00570) RY*( 3) C 7 s( 0.80%)p 1.84( 1.48%)d99.99( 97.71%) 0.0000 -0.0025 0.0640 0.0628 -0.0431 -0.0820 0.0101 0.0481 -0.0485 -0.0386 0.3856 0.1814 0.5795 0.4673 -0.4912 73. (0.00297) RY*( 4) C 7 s( 20.79%)p 0.95( 19.82%)d 2.86( 59.39%) 0.0000 -0.0102 0.4526 -0.0542 -0.0096 -0.2816 0.0000 0.1105 -0.0300 -0.3251 0.5907 -0.0621 -0.4797 0.0684 0.0792 74. (0.00269) RY*( 5) C 7 s( 2.22%)p30.38( 67.59%)d13.57( 30.19%) 0.0000 -0.0122 -0.0059 0.1485 -0.0493 -0.6184 0.0207 0.2240 -0.0238 -0.4897 -0.2895 -0.0022 0.3668 -0.2302 0.1747 75. (0.00188) RY*( 6) C 7 s( 0.29%)p 6.89( 1.97%)d99.99( 97.75%) 0.0000 -0.0028 0.0529 0.0069 -0.0174 -0.0414 -0.0300 -0.0654 0.0150 0.1107 0.1937 0.5088 -0.0113 -0.7355 -0.3740 76. (0.00073) RY*( 7) C 7 s( 58.91%)p 0.51( 30.26%)d 0.18( 10.84%) 0.0000 -0.0179 0.6713 0.3716 -0.0007 -0.0506 0.0263 0.3113 0.0312 0.4488 -0.3069 -0.0597 0.0037 0.0230 -0.1004 77. (0.00012) RY*( 8) C 7 s( 87.65%)p 0.08( 7.20%)d 0.06( 5.15%) 0.0000 0.0147 -0.2175 0.9105 0.0031 0.1363 -0.0064 -0.1877 -0.0033 -0.1345 0.1836 0.0140 -0.1024 -0.0015 0.0844 78. (0.00001) RY*( 9) C 7 s( 0.51%)p 0.21( 0.11%)d99.99( 99.38%) 79. (0.00002) RY*(10) C 7 s( 1.59%)p 5.85( 9.28%)d56.15( 89.13%) 80. (0.00150) RY*( 1) O 8 s( 9.52%)p 8.47( 80.65%)d 1.03( 9.83%) 0.0000 -0.0089 0.2710 0.1473 -0.0181 -0.4439 0.0063 0.7776 0.0091 0.0654 -0.0107 -0.1842 -0.0551 0.2451 0.0335 81. (0.00101) RY*( 2) O 8 s( 1.25%)p75.93( 94.91%)d 3.07( 3.84%) 0.0000 -0.0032 0.1095 -0.0223 0.0017 0.5190 0.0016 0.1615 0.0136 0.8084 0.0621 -0.0785 0.0373 0.0339 0.1607 82. (0.00047) RY*( 3) O 8 s( 57.32%)p 0.51( 29.22%)d 0.23( 13.46%) 0.0000 -0.0034 0.7471 0.1230 -0.0115 -0.1488 0.0024 -0.5171 0.0084 0.0497 0.0263 -0.1983 -0.0806 0.2753 0.1108 83. (0.00023) RY*( 4) O 8 s( 66.98%)p 0.42( 27.88%)d 0.08( 5.14%) 0.0000 -0.0046 -0.4292 0.6968 -0.0021 -0.3367 -0.0085 -0.2463 0.0004 0.3235 0.1379 -0.1698 -0.0493 0.0128 -0.0308 84. (0.00012) RY*( 5) O 8 s( 10.17%)p 4.78( 48.64%)d 4.05( 41.19%) 0.0000 -0.0112 0.0214 0.3180 -0.0302 0.5420 -0.0294 0.1480 0.0212 -0.4105 0.4026 -0.3816 -0.2968 0.0818 -0.0969 85. (0.00003) RY*( 6) O 8 s( 10.60%)p 0.24( 2.53%)d 8.19( 86.87%) 86. (0.00001) RY*( 7) O 8 s( 29.70%)p 0.30( 8.89%)d 2.07( 61.41%) 87. (0.00000) RY*( 8) O 8 s( 9.57%)p 0.25( 2.39%)d 9.20( 88.05%) 88. (0.00001) RY*( 9) O 8 s( 3.26%)p 0.75( 2.45%)d28.90( 94.28%) 89. (0.00000) RY*(10) O 8 s( 1.66%)p 2.02( 3.34%)d57.26( 95.00%) 90. (0.00174) RY*( 1) O 9 s( 3.39%)p26.33( 89.22%)d 2.18( 7.39%) 0.0000 -0.0064 0.1308 0.1294 -0.0041 -0.6906 0.0169 0.3642 0.0035 0.5314 0.0111 0.0849 0.0215 -0.2344 -0.1057 91. (0.00105) RY*( 2) O 9 s( 1.13%)p84.00( 95.13%)d 3.30( 3.73%) 0.0000 0.0013 0.1028 -0.0277 -0.0080 -0.5557 -0.0010 0.0969 -0.0073 -0.7957 -0.1292 0.0028 -0.1173 0.0420 -0.0716 92. (0.00054) RY*( 3) O 9 s( 73.84%)p 0.26( 18.89%)d 0.10( 7.27%) 0.0000 -0.0018 0.8593 0.0082 -0.0058 0.3277 0.0047 0.2667 0.0057 -0.1014 0.0351 0.1523 0.0445 -0.2020 -0.0742 93. (0.00016) RY*( 4) O 9 s( 39.04%)p 0.19( 7.26%)d 1.38( 53.70%) 0.0000 -0.0171 -0.1209 0.6128 0.0197 0.0723 0.0451 -0.2097 -0.0090 -0.1444 0.4198 -0.0356 -0.1974 -0.4456 -0.3493 94. (0.00009) RY*( 5) O 9 s( 26.65%)p 2.20( 58.62%)d 0.55( 14.72%) 95. (0.00003) RY*( 6) O 9 s( 3.18%)p 3.43( 10.92%)d27.01( 85.90%) 96. (0.00000) RY*( 7) O 9 s( 1.35%)p 4.92( 6.63%)d68.36( 92.03%) 97. (0.00001) RY*( 8) O 9 s( 13.56%)p 0.28( 3.75%)d 6.10( 82.69%) 98. (0.00001) RY*( 9) O 9 s( 37.71%)p 0.25( 9.54%)d 1.40( 52.75%) 99. (0.00000) RY*(10) O 9 s( 0.19%)p 5.34( 1.03%)d99.99( 98.77%) 100. (0.00119) RY*( 1) H 10 s(100.00%) -0.0024 1.0000 101. (0.00500) RY*( 1) C 11 s( 0.51%)p99.99( 93.38%)d11.93( 6.10%) 0.0000 -0.0050 0.0712 0.0047 0.0085 0.1065 -0.0124 -0.3449 -0.0319 -0.8957 -0.0543 -0.0176 0.1197 -0.0756 -0.1943 102. (0.00318) RY*( 2) C 11 s( 4.31%)p21.55( 92.98%)d 0.63( 2.71%) 0.0000 -0.0058 0.2073 0.0111 -0.0020 0.8952 -0.0051 -0.2723 0.0029 0.2329 -0.0196 -0.0598 -0.0338 -0.1463 0.0236 103. (0.00115) RY*( 3) C 11 s( 2.41%)p32.77( 78.87%)d 7.78( 18.72%) 0.0000 0.0155 0.1543 0.0044 0.0144 -0.3837 -0.0078 -0.7552 0.0029 0.2662 -0.3397 0.0098 -0.0206 -0.2323 0.1316 104. (0.00054) RY*( 4) C 11 s( 85.85%)p 0.09( 7.48%)d 0.08( 6.67%) 0.0000 0.0008 0.9251 0.0512 0.0017 -0.1113 -0.0152 0.2394 0.0169 -0.0676 0.0038 0.2290 -0.0423 0.0149 0.1106 105. (0.00017) RY*( 5) C 11 s( 5.82%)p 0.80( 4.65%)d15.38( 89.53%) 0.0000 0.0038 0.2087 0.1210 0.0032 -0.0636 0.0175 -0.1824 -0.0121 0.0935 0.0740 -0.5694 -0.2021 0.6089 -0.3925 106. (0.00011) RY*( 6) C 11 s( 0.92%)p11.23( 10.29%)d96.91( 88.79%) 0.0000 0.0058 0.0322 0.0899 0.0251 -0.1049 0.0250 -0.2945 0.0002 0.0625 0.9238 0.1310 0.0258 -0.1286 -0.0137 107. (0.00010) RY*( 7) C 11 s( 2.13%)p 2.73( 5.81%)d43.26( 92.06%) 0.0000 -0.0006 0.1073 -0.0988 0.0304 -0.0974 -0.0123 0.2105 0.0060 -0.0566 0.0863 -0.7212 -0.0963 -0.6125 0.0924 108. (0.00001) RY*( 8) C 11 s( 0.96%)p 2.25( 2.16%)d99.99( 96.88%) 109. (0.00000) RY*( 9) C 11 s( 96.92%)p 0.01( 0.49%)d 0.03( 2.59%) 110. (0.00000) RY*(10) C 11 s( 0.15%)p28.31( 4.37%)d99.99( 95.47%) 111. (0.00245) RY*( 1) C 12 s( 2.80%)p32.12( 90.02%)d 2.56( 7.18%) 0.0000 -0.0110 0.1668 0.0095 0.0107 0.4596 0.0210 0.7955 -0.0085 -0.2355 -0.2324 0.0537 -0.0063 -0.1067 0.0584 112. (0.00181) RY*( 2) C 12 s( 0.08%)p99.99( 86.14%)d99.99( 13.78%) 0.0000 -0.0016 0.0284 0.0031 0.0055 0.1984 -0.0075 -0.3602 -0.0184 -0.8318 0.1203 0.2120 -0.0785 0.0446 0.2650 113. (0.00035) RY*( 3) C 12 s( 16.84%)p 4.69( 79.02%)d 0.25( 4.14%) 0.0000 -0.0100 0.4098 -0.0190 -0.0284 0.7451 0.0020 -0.3533 -0.0059 0.3307 0.1683 -0.0851 0.0384 0.0453 -0.0481 114. (0.00017) RY*( 4) C 12 s( 60.17%)p 0.28( 17.09%)d 0.38( 22.74%) 0.0000 0.0062 0.7592 0.1589 0.0077 -0.3657 -0.0115 0.1271 0.0096 -0.1439 0.1819 0.0147 -0.0132 0.3640 -0.2479 115. (0.00001) RY*( 5) C 12 s( 12.23%)p 0.31( 3.75%)d 6.87( 84.02%) 116. (0.00001) RY*( 6) C 12 s( 5.94%)p 1.50( 8.93%)d14.32( 85.12%) 117. (0.00000) RY*( 7) C 12 s( 0.03%)p99.99( 5.93%)d99.99( 94.04%) 118. (0.00000) RY*( 8) C 12 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 119. (0.00000) RY*( 9) C 12 s( 97.54%)p 0.01( 0.54%)d 0.02( 1.92%) 120. (0.00001) RY*(10) C 12 s( 4.38%)p 1.87( 8.20%)d19.97( 87.42%) 121. (0.00064) RY*( 1) H 13 s(100.00%) -0.0003 1.0000 122. (0.00081) RY*( 1) H 14 s(100.00%) -0.0005 1.0000 123. (0.00093) RY*( 1) H 15 s(100.00%) -0.0010 1.0000 124. (0.00125) RY*( 1) H 16 s(100.00%) -0.0016 1.0000 125. (0.00181) RY*( 1) H 17 s(100.00%) -0.0032 1.0000 126. (0.00308) RY*( 1) C 18 s( 0.00%)p 1.00( 94.81%)d 0.05( 5.19%) 0.0000 0.0005 0.0035 -0.0025 0.0221 0.8664 0.0082 0.4394 0.0031 0.0614 0.1111 -0.1633 -0.1065 -0.0073 -0.0384 127. (0.00246) RY*( 2) C 18 s( 7.52%)p11.49( 86.47%)d 0.80( 6.00%) 0.0000 -0.0130 0.2740 0.0008 0.0098 0.4088 -0.0154 -0.8116 -0.0002 0.1962 -0.0436 -0.1045 0.2049 -0.0601 0.0401 128. (0.00060) RY*( 3) C 18 s( 40.67%)p 1.32( 53.54%)d 0.14( 5.79%) 0.0000 -0.0111 0.6373 0.0194 0.0013 -0.1778 0.0089 0.2229 -0.0202 0.6735 0.0328 0.0671 -0.2123 0.0613 0.0589 129. (0.00025) RY*( 4) C 18 s( 42.44%)p 1.14( 48.23%)d 0.22( 9.33%) 0.0000 0.0156 0.6469 0.0756 -0.0080 0.0557 0.0026 0.0290 0.0204 -0.6913 0.0102 0.1646 -0.1287 0.0809 0.2074 130. (0.00006) RY*( 5) C 18 s( 3.90%)p 1.73( 6.74%)d22.91( 89.36%) 131. (0.00001) RY*( 6) C 18 s( 0.40%)p 3.17( 1.26%)d99.99( 98.34%) 132. (0.00000) RY*( 7) C 18 s( 99.64%)p 0.00( 0.22%)d 0.00( 0.14%) 133. (0.00001) RY*( 8) C 18 s( 1.86%)p 4.11( 7.65%)d48.55( 90.48%) 134. (0.00001) RY*( 9) C 18 s( 0.10%)p 1.98( 0.21%)d99.99( 99.69%) 135. (0.00001) RY*(10) C 18 s( 3.51%)p 0.37( 1.29%)d27.14( 95.21%) 136. (0.00066) RY*( 1) H 19 s(100.00%) -0.0002 1.0000 137. (0.00089) RY*( 1) H 20 s(100.00%) -0.0011 1.0000 138. (0.00104) RY*( 1) H 21 s(100.00%) -0.0003 1.0000 139. (0.00190) RY*( 1) H 22 s(100.00%) -0.0037 1.0000 140. (0.01968) BD*( 1) C 1 - C 2 ( 51.72%) 0.7192* C 1 s( 25.00%)p 2.99( 74.87%)d 0.01( 0.13%) 0.0003 0.5000 -0.0069 0.0005 -0.7768 0.0012 0.1743 -0.0101 -0.3382 -0.0177 -0.0107 0.0215 -0.0044 0.0242 -0.0098 ( 48.28%) -0.6949* C 2 s( 29.51%)p 2.39( 70.39%)d 0.00( 0.10%) 0.0001 0.5432 -0.0024 0.0021 0.7384 0.0043 -0.1672 -0.0064 0.3609 -0.0188 -0.0127 0.0211 -0.0057 0.0183 -0.0042 141. (0.01694) BD*( 1) C 1 - C 11 ( 48.17%) 0.6940* C 1 s( 27.18%)p 2.68( 72.72%)d 0.00( 0.10%) -0.0001 -0.5213 0.0054 -0.0007 -0.5590 -0.0016 -0.6128 0.0060 0.1977 0.0098 -0.0255 0.0088 0.0102 0.0043 0.0131 ( 51.83%) -0.7200* C 11 s( 26.76%)p 2.73( 73.13%)d 0.00( 0.11%) -0.0003 -0.5172 0.0085 -0.0015 0.5555 0.0020 0.6110 0.0087 -0.2221 0.0049 -0.0269 0.0098 0.0108 0.0026 0.0135 142. (0.01405) BD*( 1) C 1 - C 18 ( 48.99%) 0.6999* C 1 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.11%) 0.0000 -0.5101 0.0081 -0.0003 0.0651 -0.0091 0.0997 0.0146 -0.8509 -0.0089 -0.0011 0.0069 0.0065 -0.0003 -0.0320 ( 51.01%) -0.7142* C 18 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.11%) -0.0003 -0.5284 0.0078 -0.0021 -0.0499 -0.0069 -0.0951 0.0107 0.8413 0.0099 -0.0003 0.0026 0.0065 0.0000 -0.0321 143. (0.01745) BD*( 1) C 1 - H 22 ( 38.13%) 0.6175* C 1 s( 21.82%)p 3.58( 78.04%)d 0.01( 0.14%) -0.0002 0.4668 0.0169 -0.0014 0.2792 0.0032 -0.7627 0.0157 -0.3470 0.0103 -0.0157 -0.0074 0.0236 -0.0211 -0.0095 ( 61.87%) -0.7866* H 22 s(100.00%) 1.0000 0.0037 144. (0.01982) BD*( 1) C 2 - N 3 ( 66.09%) 0.8130* C 2 s( 18.98%)p 4.25( 80.71%)d 0.02( 0.30%) -0.0001 0.4346 -0.0310 -0.0009 -0.5031 -0.0247 -0.7423 -0.0301 0.0320 -0.0205 0.0443 -0.0027 -0.0036 -0.0167 -0.0276 ( 33.91%) -0.5823* N 3 s( 29.01%)p 2.44( 70.93%)d 0.00( 0.06%) 0.0000 0.5386 0.0032 0.0012 0.5318 -0.0029 0.6464 -0.0096 -0.0921 -0.0069 0.0207 -0.0020 -0.0014 -0.0067 -0.0122 145. (0.08537) BD*( 1) C 2 - C 7 ( 44.23%) 0.6651* C 2 s( 25.94%)p 2.85( 73.93%)d 0.00( 0.13%) 0.0000 -0.5093 -0.0087 0.0000 0.4389 -0.0075 -0.6118 -0.0095 -0.4145 0.0210 0.0240 0.0160 -0.0210 0.0027 0.0031 ( 55.77%) -0.7468* C 7 s( 33.14%)p 2.01( 66.70%)d 0.01( 0.17%) -0.0003 -0.5739 -0.0443 -0.0041 -0.3967 0.0019 0.5821 -0.0115 0.4128 0.0121 0.0265 0.0130 -0.0260 0.0099 0.0044 146. (0.01210) BD*( 1) C 2 - H 10 ( 36.78%) 0.6064* C 2 s( 25.59%)p 2.90( 74.28%)d 0.01( 0.13%) -0.0002 0.5058 0.0067 -0.0011 0.0818 -0.0069 0.2033 -0.0029 -0.8334 0.0146 -0.0007 -0.0040 -0.0124 0.0002 0.0337 ( 63.22%) -0.7951* H 10 s(100.00%) 1.0000 0.0024 147. (0.04766) BD*( 1) N 3 - H 4 ( 22.55%) 0.4749* N 3 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) -0.0001 0.4919 0.0048 -0.0001 -0.5720 -0.0035 0.1518 -0.0157 0.6377 -0.0058 -0.0073 -0.0226 0.0083 0.0091 0.0090 ( 77.45%) -0.8800* H 4 s(100.00%) 0.9996 0.0275 148. (0.00421) BD*( 1) N 3 - H 5 ( 25.90%) 0.5089* N 3 s( 22.73%)p 3.40( 77.17%)d 0.00( 0.10%) -0.0001 0.4767 -0.0049 -0.0002 -0.4520 -0.0060 -0.1309 -0.0112 -0.7417 -0.0012 0.0028 0.0236 0.0067 0.0066 0.0173 ( 74.10%) -0.8608* H 5 s(100.00%) 1.0000 -0.0019 149. (0.00764) BD*( 1) N 3 - H 6 ( 26.21%) 0.5119* N 3 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.09%) 0.0001 -0.4898 0.0051 0.0006 -0.4297 0.0093 0.7355 0.0116 -0.1827 0.0014 0.0221 -0.0059 0.0080 0.0128 0.0129 ( 73.79%) -0.8590* H 6 s(100.00%) -1.0000 0.0036 150. (0.04745) BD*( 1) C 7 - O 8 ( 66.79%) 0.8173* C 7 s( 32.61%)p 2.06( 67.18%)d 0.01( 0.20%) -0.0001 0.5705 -0.0240 -0.0045 -0.6180 -0.0482 -0.2111 0.0042 0.4912 0.0418 0.0205 -0.0274 -0.0190 0.0222 0.0046 ( 33.21%) -0.5762* O 8 s( 39.14%)p 1.55( 60.47%)d 0.01( 0.39%) 0.0000 0.6256 -0.0017 -0.0016 0.5929 0.0064 0.2731 0.0082 -0.4224 -0.0045 0.0259 -0.0461 -0.0194 0.0268 -0.0002 151. (0.03580) BD*( 1) C 7 - O 9 ( 66.33%) 0.8144* C 7 s( 34.15%)p 1.92( 65.66%)d 0.01( 0.19%) -0.0001 0.5836 -0.0308 -0.0041 0.2422 0.0039 0.7694 0.0632 -0.0441 0.0025 0.0246 0.0066 -0.0102 -0.0270 -0.0192 ( 33.67%) -0.5803* O 9 s( 40.73%)p 1.45( 58.85%)d 0.01( 0.42%) 0.0000 0.6382 -0.0054 0.0006 -0.2397 -0.0053 -0.7180 -0.0079 0.1244 0.0025 0.0334 -0.0026 -0.0153 -0.0440 -0.0301 152. (0.30392) BD*( 2) C 7 - O 9 ( 79.12%) 0.8895* C 7 s( 0.07%)p99.99( 99.53%)d 5.93( 0.40%) 0.0000 -0.0251 0.0068 0.0023 0.6276 -0.0439 -0.1348 0.0063 0.7609 -0.0474 0.0328 0.0103 0.0460 0.0236 -0.0138 ( 20.88%) -0.4570* O 9 s( 0.02%)p99.99( 99.64%)d14.68( 0.34%) 0.0000 -0.0151 0.0021 0.0004 0.6483 -0.0015 -0.0996 0.0012 0.7524 -0.0017 -0.0345 -0.0094 -0.0424 -0.0161 0.0087 153. (0.00609) BD*( 1) C 11 - C 12 ( 49.55%) 0.7039* C 11 s( 27.23%)p 2.67( 72.67%)d 0.00( 0.11%) -0.0001 -0.5216 0.0146 -0.0006 -0.7899 -0.0165 0.1816 -0.0124 -0.2632 0.0058 0.0125 -0.0164 0.0043 -0.0223 0.0113 ( 50.45%) -0.7103* C 12 s( 28.28%)p 2.53( 71.61%)d 0.00( 0.10%) -0.0002 -0.5317 0.0115 -0.0015 0.7929 0.0060 -0.1653 -0.0140 0.2446 0.0102 0.0100 -0.0150 0.0032 -0.0237 0.0123 154. (0.01002) BD*( 1) C 11 - H 16 ( 38.96%) 0.6242* C 11 s( 22.66%)p 3.41( 77.20%)d 0.01( 0.13%) -0.0001 0.4760 0.0096 -0.0010 -0.0028 0.0045 0.0865 0.0164 -0.8741 0.0137 0.0001 0.0008 -0.0046 -0.0001 0.0362 ( 61.04%) -0.7813* H 16 s(100.00%) 1.0000 0.0016 155. (0.01404) BD*( 1) C 11 - H 17 ( 37.90%) 0.6156* C 11 s( 23.37%)p 3.27( 76.50%)d 0.01( 0.13%) 0.0001 -0.4833 -0.0097 0.0007 0.2560 -0.0061 -0.7643 -0.0020 -0.3390 0.0193 0.0169 0.0077 -0.0215 0.0199 0.0093 ( 62.10%) -0.7880* H 17 s(100.00%) -1.0000 -0.0032 156. (0.00371) BD*( 1) C 12 - H 13 ( 38.85%) 0.6233* C 12 s( 23.98%)p 3.16( 75.90%)d 0.01( 0.12%) 0.0000 -0.4897 -0.0016 0.0006 -0.5489 -0.0057 -0.5999 0.0118 0.3122 -0.0089 -0.0264 0.0137 0.0152 0.0030 0.0106 ( 61.15%) -0.7820* H 13 s(100.00%) -1.0000 -0.0003 157. (0.00622) BD*( 1) C 12 - H 14 ( 39.17%) 0.6258* C 12 s( 24.02%)p 3.16( 75.85%)d 0.01( 0.13%) 0.0000 -0.4901 -0.0038 0.0003 -0.0596 -0.0180 0.0021 -0.0004 -0.8687 0.0033 -0.0002 -0.0037 0.0001 0.0000 -0.0352 ( 60.83%) -0.7800* H 14 s(100.00%) -1.0000 -0.0005 158. (0.00658) BD*( 1) C 12 - H 15 ( 39.27%) 0.6266* C 12 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 -0.4868 -0.0044 0.0004 -0.2535 -0.0164 0.7816 -0.0059 0.2938 -0.0055 0.0152 0.0059 -0.0188 0.0225 0.0115 ( 60.73%) -0.7793* H 15 s(100.00%) -1.0000 -0.0010 159. (0.00452) BD*( 1) C 18 - H 19 ( 38.38%) 0.6195* C 18 s( 24.26%)p 3.12( 75.62%)d 0.00( 0.12%) 0.0000 -0.4926 0.0003 0.0005 -0.7508 0.0132 0.3004 0.0018 -0.3192 -0.0136 0.0184 -0.0182 0.0075 -0.0190 0.0111 ( 61.62%) -0.7850* H 19 s(100.00%) -1.0000 -0.0002 160. (0.00685) BD*( 1) C 18 - H 20 ( 38.70%) 0.6221* C 18 s( 23.76%)p 3.20( 76.11%)d 0.01( 0.12%) 0.0000 -0.4875 -0.0043 0.0005 0.1760 -0.0015 -0.7643 0.0094 -0.3815 -0.0200 0.0114 0.0052 -0.0222 0.0226 0.0088 ( 61.30%) -0.7830* H 20 s(100.00%) -1.0000 -0.0011 161. (0.00435) BD*( 1) C 18 - H 21 ( 39.05%) 0.6249* C 18 s( 24.00%)p 3.16( 75.88%)d 0.01( 0.13%) 0.0000 -0.4898 -0.0019 0.0007 0.6332 -0.0104 0.5611 -0.0025 -0.2060 -0.0208 -0.0292 0.0096 0.0089 -0.0036 0.0149 ( 60.95%) -0.7807* H 21 s(100.00%) -1.0000 -0.0003 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 ======================================================================================== 3. BD ( 1) C 1 - C 18 7.9 239.7 -- -- -- 173.2 56.1 1.2 5. BD ( 1) C 2 - N 3 87.0 234.1 89.3 235.7 2.8 96.8 50.3 5.4 6. BD ( 1) C 2 - C 7 60.9 125.0 62.5 124.8 1.7 121.5 304.7 2.4 7. BD ( 1) C 2 - H 10 164.7 66.2 165.4 69.5 1.1 -- -- -- 8. BD ( 1) N 3 - H 4 43.1 158.2 43.1 166.7 5.8 -- -- -- 11. BD ( 1) C 7 - O 8 55.2 204.4 52.6 197.3 6.3 122.8 25.1 2.1 12. BD ( 1) C 7 - O 9 97.3 70.7 92.7 73.5 5.4 80.6 251.3 2.2 13. BD ( 2) C 7 - O 9 97.3 70.7 140.0 167.6 88.8 138.9 171.4 88.5 15. BD ( 1) C 11 - H 16 174.1 95.7 173.2 89.0 1.2 -- -- -- 16. BD ( 1) C 11 - H 17 67.7 109.6 68.4 108.1 1.6 -- -- -- 21. BD ( 1) C 18 - H 20 63.9 102.9 62.6 103.0 1.3 -- -- -- 32. LP ( 1) O 8 -- -- 50.4 178.3 -- -- -- -- 33. LP ( 2) O 8 -- -- 102.2 274.8 -- -- -- -- 34. LP ( 3) O 8 -- -- 140.9 169.0 -- -- -- -- 35. LP ( 1) O 9 -- -- 95.7 73.0 -- -- -- -- 36. LP ( 2) O 9 -- -- 130.0 335.7 -- -- -- -- 152. BD*( 2) C 7 - O 9 97.3 70.7 140.0 167.6 88.8 138.9 171.4 88.5 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 - C 2 / 57. RY*( 1) N 3 1.52 2.06 0.050 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 7 0.76 1.95 0.035 1. BD ( 1) C 1 - C 2 /102. RY*( 2) C 11 1.67 1.87 0.050 1. BD ( 1) C 1 - C 2 /126. RY*( 1) C 18 0.62 1.90 0.031 1. BD ( 1) C 1 - C 2 /127. RY*( 2) C 18 0.58 1.92 0.030 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 1 - C 11 1.01 1.46 0.034 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 1 - C 18 0.76 1.45 0.030 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 2 - C 7 1.03 1.40 0.034 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 2 - H 10 0.89 1.55 0.033 1. BD ( 1) C 1 - C 2 /148. BD*( 1) N 3 - H 5 1.51 1.51 0.043 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 7 - O 8 0.61 1.64 0.028 1. BD ( 1) C 1 - C 2 /152. BD*( 2) C 7 - O 9 2.96 1.01 0.053 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 11 - C 12 2.38 1.48 0.053 1. BD ( 1) C 1 - C 2 /159. BD*( 1) C 18 - H 19 1.88 1.54 0.048 2. BD ( 1) C 1 - C 11 / 47. RY*( 1) C 2 1.11 2.07 0.043 2. BD ( 1) C 1 - C 11 /111. RY*( 1) C 12 1.35 1.89 0.045 2. BD ( 1) C 1 - C 11 /126. RY*( 1) C 18 1.18 1.87 0.042 2. BD ( 1) C 1 - C 11 /140. BD*( 1) C 1 - C 2 0.95 1.41 0.033 2. BD ( 1) C 1 - C 11 /142. BD*( 1) C 1 - C 18 1.23 1.42 0.037 2. BD ( 1) C 1 - C 11 /143. BD*( 1) C 1 - H 22 0.87 1.49 0.032 2. BD ( 1) C 1 - C 11 /144. BD*( 1) C 2 - N 3 3.73 1.30 0.062 2. BD ( 1) C 1 - C 11 /153. BD*( 1) C 11 - C 12 0.69 1.45 0.028 2. BD ( 1) C 1 - C 11 /155. BD*( 1) C 11 - H 17 0.60 1.52 0.027 2. BD ( 1) C 1 - C 11 /156. BD*( 1) C 12 - H 13 1.62 1.51 0.044 2. BD ( 1) C 1 - C 11 /161. BD*( 1) C 18 - H 21 2.13 1.50 0.051 3. BD ( 1) C 1 - C 18 / 47. RY*( 1) C 2 1.58 2.08 0.051 3. BD ( 1) C 1 - C 18 / 48. RY*( 2) C 2 0.56 1.90 0.029 3. BD ( 1) C 1 - C 18 /101. RY*( 1) C 11 1.98 2.03 0.057 3. BD ( 1) C 1 - C 18 /140. BD*( 1) C 1 - C 2 0.78 1.41 0.030 3. BD ( 1) C 1 - C 18 /141. BD*( 1) C 1 - C 11 1.23 1.44 0.038 3. BD ( 1) C 1 - C 18 /143. BD*( 1) C 1 - H 22 0.68 1.50 0.029 3. BD ( 1) C 1 - C 18 /146. BD*( 1) C 2 - H 10 2.18 1.53 0.052 3. BD ( 1) C 1 - C 18 /154. BD*( 1) C 11 - H 16 1.91 1.51 0.048 3. BD ( 1) C 1 - C 18 /159. BD*( 1) C 18 - H 19 0.74 1.52 0.030 3. BD ( 1) C 1 - C 18 /161. BD*( 1) C 18 - H 21 0.54 1.51 0.026 4. BD ( 1) C 1 - H 22 / 48. RY*( 2) C 2 0.66 1.77 0.031 4. BD ( 1) C 1 - H 22 /101. RY*( 1) C 11 0.92 1.90 0.038 4. BD ( 1) C 1 - H 22 /127. RY*( 2) C 18 0.74 1.77 0.033 4. BD ( 1) C 1 - H 22 /141. BD*( 1) C 1 - C 11 0.53 1.31 0.024 4. BD ( 1) C 1 - H 22 /144. BD*( 1) C 2 - N 3 1.07 1.18 0.032 4. BD ( 1) C 1 - H 22 /145. BD*( 1) C 2 - C 7 3.99 1.25 0.064 4. BD ( 1) C 1 - H 22 /155. BD*( 1) C 11 - H 17 3.52 1.40 0.063 4. BD ( 1) C 1 - H 22 /160. BD*( 1) C 18 - H 20 3.68 1.37 0.064 5. BD ( 1) C 2 - N 3 / 39. RY*( 3) C 1 1.12 2.05 0.043 5. BD ( 1) C 2 - N 3 / 70. RY*( 1) C 7 0.50 2.04 0.029 5. BD ( 1) C 2 - N 3 / 71. RY*( 2) C 7 0.60 2.10 0.032 5. BD ( 1) C 2 - N 3 /141. BD*( 1) C 1 - C 11 1.75 1.61 0.047 5. BD ( 1) C 2 - N 3 /147. BD*( 1) N 3 - H 4 0.86 1.58 0.033 5. BD ( 1) C 2 - N 3 /151. BD*( 1) C 7 - O 9 1.99 1.83 0.054 6. BD ( 1) C 2 - C 7 / 37. RY*( 1) C 1 1.60 2.16 0.053 6. BD ( 1) C 2 - C 7 / 38. RY*( 2) C 1 0.51 1.92 0.028 6. BD ( 1) C 2 - C 7 / 58. RY*( 2) N 3 1.58 2.11 0.052 6. BD ( 1) C 2 - C 7 / 80. RY*( 1) O 8 1.65 2.68 0.060 6. BD ( 1) C 2 - C 7 / 90. RY*( 1) O 9 2.04 2.56 0.065 6. BD ( 1) C 2 - C 7 /140. BD*( 1) C 1 - C 2 1.19 1.44 0.037 6. BD ( 1) C 2 - C 7 /143. BD*( 1) C 1 - H 22 2.10 1.52 0.050 6. BD ( 1) C 2 - C 7 /146. BD*( 1) C 2 - H 10 0.65 1.55 0.028 6. BD ( 1) C 2 - C 7 /149. BD*( 1) N 3 - H 6 2.20 1.50 0.051 7. BD ( 1) C 2 - H 10 / 37. RY*( 1) C 1 0.69 2.05 0.034 7. BD ( 1) C 2 - H 10 / 59. RY*( 3) N 3 0.92 2.10 0.039 7. BD ( 1) C 2 - H 10 / 71. RY*( 2) C 7 0.52 1.85 0.028 7. BD ( 1) C 2 - H 10 /140. BD*( 1) C 1 - C 2 1.00 1.33 0.033 7. BD ( 1) C 2 - H 10 /142. BD*( 1) C 1 - C 18 3.90 1.34 0.065 7. BD ( 1) C 2 - H 10 /147. BD*( 1) N 3 - H 4 1.76 1.33 0.044 7. BD ( 1) C 2 - H 10 /149. BD*( 1) N 3 - H 6 0.82 1.40 0.030 7. BD ( 1) C 2 - H 10 /150. BD*( 1) C 7 - O 8 2.07 1.53 0.051 7. BD ( 1) C 2 - H 10 /152. BD*( 2) C 7 - O 9 2.52 0.90 0.046 8. BD ( 1) N 3 - H 4 / 48. RY*( 2) C 2 2.11 1.98 0.058 8. BD ( 1) N 3 - H 4 /144. BD*( 1) C 2 - N 3 1.05 1.39 0.034 8. BD ( 1) N 3 - H 4 /145. BD*( 1) C 2 - C 7 1.27 1.47 0.039 8. BD ( 1) N 3 - H 4 /146. BD*( 1) C 2 - H 10 1.70 1.61 0.047 8. BD ( 1) N 3 - H 4 /151. BD*( 1) C 7 - O 9 0.57 1.75 0.028 9. BD ( 1) N 3 - H 5 / 47. RY*( 1) C 2 1.12 2.19 0.044 9. BD ( 1) N 3 - H 5 / 49. RY*( 3) C 2 0.50 1.94 0.028 9. BD ( 1) N 3 - H 5 /140. BD*( 1) C 1 - C 2 1.56 1.52 0.044 10. BD ( 1) N 3 - H 6 / 49. RY*( 3) C 2 1.81 1.95 0.053 10. BD ( 1) N 3 - H 6 /145. BD*( 1) C 2 - C 7 1.04 1.49 0.036 11. BD ( 1) C 7 - O 8 / 47. RY*( 1) C 2 0.68 2.55 0.037 11. BD ( 1) C 7 - O 8 / 70. RY*( 1) C 7 1.06 2.33 0.045 11. BD ( 1) C 7 - O 8 / 71. RY*( 2) C 7 0.54 2.40 0.032 11. BD ( 1) C 7 - O 8 /147. BD*( 1) N 3 - H 4 0.88 1.88 0.037 11. BD ( 1) C 7 - O 8 /151. BD*( 1) C 7 - O 9 0.59 2.13 0.032 12. BD ( 1) C 7 - O 9 / 47. RY*( 1) C 2 0.80 2.58 0.041 12. BD ( 1) C 7 - O 9 / 70. RY*( 1) C 7 1.27 2.36 0.049 12. BD ( 1) C 7 - O 9 /144. BD*( 1) C 2 - N 3 1.12 1.80 0.040 12. BD ( 1) C 7 - O 9 /150. BD*( 1) C 7 - O 8 0.57 2.11 0.031 13. BD ( 2) C 7 - O 9 / 81. RY*( 2) O 8 0.91 1.98 0.038 13. BD ( 2) C 7 - O 9 /140. BD*( 1) C 1 - C 2 0.96 1.10 0.029 13. BD ( 2) C 7 - O 9 /152. BD*( 2) C 7 - O 9 1.16 0.68 0.027 13. BD ( 2) C 7 - O 9 /155. BD*( 1) C 11 - H 17 0.59 1.22 0.024 14. BD ( 1) C 11 - C 12 / 38. RY*( 2) C 1 0.85 1.89 0.036 14. BD ( 1) C 11 - C 12 /140. BD*( 1) C 1 - C 2 2.81 1.40 0.056 14. BD ( 1) C 11 - C 12 /141. BD*( 1) C 1 - C 11 1.04 1.43 0.034 14. BD ( 1) C 11 - C 12 /154. BD*( 1) C 11 - H 16 0.64 1.50 0.028 14. BD ( 1) C 11 - C 12 /155. BD*( 1) C 11 - H 17 0.64 1.52 0.028 14. BD ( 1) C 11 - C 12 /156. BD*( 1) C 12 - H 13 0.59 1.51 0.027 14. BD ( 1) C 11 - C 12 /157. BD*( 1) C 12 - H 14 0.56 1.51 0.026 15. BD ( 1) C 11 - H 16 / 37. RY*( 1) C 1 0.52 2.00 0.029 15. BD ( 1) C 11 - H 16 /112. RY*( 2) C 12 1.03 1.78 0.038 15. BD ( 1) C 11 - H 16 /142. BD*( 1) C 1 - C 18 4.69 1.29 0.069 15. BD ( 1) C 11 - H 16 /157. BD*( 1) C 12 - H 14 3.82 1.38 0.065 16. BD ( 1) C 11 - H 17 / 37. RY*( 1) C 1 0.98 2.00 0.040 16. BD ( 1) C 11 - H 17 /112. RY*( 2) C 12 0.87 1.78 0.035 16. BD ( 1) C 11 - H 17 /143. BD*( 1) C 1 - H 22 3.71 1.36 0.063 16. BD ( 1) C 11 - H 17 /158. BD*( 1) C 12 - H 15 3.62 1.37 0.063 17. BD ( 1) C 12 - H 13 /103. RY*( 3) C 11 0.79 1.82 0.034 17. BD ( 1) C 12 - H 13 /141. BD*( 1) C 1 - C 11 4.40 1.31 0.068 18. BD ( 1) C 12 - H 14 /101. RY*( 1) C 11 1.02 1.91 0.039 18. BD ( 1) C 12 - H 14 /154. BD*( 1) C 11 - H 16 3.35 1.39 0.061 19. BD ( 1) C 12 - H 15 /101. RY*( 1) C 11 0.79 1.90 0.035 19. BD ( 1) C 12 - H 15 /155. BD*( 1) C 11 - H 17 3.46 1.40 0.062 20. BD ( 1) C 18 - H 19 /140. BD*( 1) C 1 - C 2 4.44 1.29 0.068 20. BD ( 1) C 18 - H 19 /142. BD*( 1) C 1 - C 18 0.67 1.31 0.026 21. BD ( 1) C 18 - H 20 / 39. RY*( 3) C 1 1.00 1.76 0.038 21. BD ( 1) C 18 - H 20 /143. BD*( 1) C 1 - H 22 3.69 1.38 0.064 21. BD ( 1) C 18 - H 20 /152. BD*( 2) C 7 - O 9 0.57 0.86 0.021 22. BD ( 1) C 18 - H 21 / 38. RY*( 2) C 1 0.55 1.78 0.028 22. BD ( 1) C 18 - H 21 /141. BD*( 1) C 1 - C 11 3.83 1.32 0.064 23. CR ( 1) C 1 / 49. RY*( 3) C 2 1.09 12.14 0.102 23. CR ( 1) C 1 /103. RY*( 3) C 11 0.68 12.25 0.081 23. CR ( 1) C 1 /128. RY*( 3) C 18 0.87 12.29 0.092 24. CR ( 1) C 2 / 38. RY*( 2) C 1 1.07 12.26 0.102 24. CR ( 1) C 2 / 71. RY*( 2) C 7 1.26 12.29 0.111 24. CR ( 1) C 2 / 76. RY*( 7) C 7 0.60 12.49 0.077 24. CR ( 1) C 2 /100. RY*( 1) H 10 0.55 11.93 0.072 24. CR ( 1) C 2 /144. BD*( 1) C 2 - N 3 0.58 11.66 0.074 25. CR ( 1) N 3 / 47. RY*( 1) C 2 0.66 16.79 0.094 25. CR ( 1) N 3 / 48. RY*( 2) C 2 0.65 16.61 0.093 25. CR ( 1) N 3 / 50. RY*( 4) C 2 0.55 17.38 0.087 25. CR ( 1) N 3 / 67. RY*( 1) H 4 1.17 16.35 0.124 25. CR ( 1) N 3 / 69. RY*( 1) H 6 0.55 16.25 0.084 26. CR ( 1) C 7 / 48. RY*( 2) C 2 0.87 12.33 0.092 27. CR ( 1) O 8 / 70. RY*( 1) C 7 4.11 21.33 0.266 27. CR ( 1) O 8 / 71. RY*( 2) C 7 2.06 21.40 0.188 27. CR ( 1) O 8 /151. BD*( 1) C 7 - O 9 0.92 21.13 0.126 28. CR ( 1) O 9 / 70. RY*( 1) C 7 5.06 21.32 0.295 28. CR ( 1) O 9 / 71. RY*( 2) C 7 1.67 21.38 0.169 28. CR ( 1) O 9 /145. BD*( 1) C 2 - C 7 0.56 20.83 0.098 28. CR ( 1) O 9 /150. BD*( 1) C 7 - O 8 0.96 21.06 0.128 29. CR ( 1) C 11 / 38. RY*( 2) C 1 0.54 12.18 0.073 29. CR ( 1) C 11 / 39. RY*( 3) C 1 0.66 12.16 0.080 29. CR ( 1) C 11 /113. RY*( 3) C 12 1.30 12.02 0.111 29. CR ( 1) C 11 /125. RY*( 1) H 17 0.51 11.97 0.070 30. CR ( 1) C 12 /102. RY*( 2) C 11 1.01 12.13 0.099 31. CR ( 1) C 18 / 39. RY*( 3) C 1 1.12 12.16 0.104 32. LP ( 1) O 8 / 70. RY*( 1) C 7 10.00 1.97 0.126 32. LP ( 1) O 8 / 71. RY*( 2) C 7 6.93 2.04 0.107 32. LP ( 1) O 8 /145. BD*( 1) C 2 - C 7 5.73 1.49 0.084 32. LP ( 1) O 8 /147. BD*( 1) N 3 - H 4 4.67 1.52 0.076 33. LP ( 2) O 8 / 70. RY*( 1) C 7 2.40 1.51 0.055 33. LP ( 2) O 8 / 73. RY*( 4) C 7 0.83 2.94 0.045 33. LP ( 2) O 8 / 74. RY*( 5) C 7 0.55 2.03 0.031 33. LP ( 2) O 8 / 75. RY*( 6) C 7 0.91 3.33 0.051 33. LP ( 2) O 8 /145. BD*( 1) C 2 - C 7 17.10 1.03 0.119 33. LP ( 2) O 8 /147. BD*( 1) N 3 - H 4 22.14 1.06 0.139 33. LP ( 2) O 8 /151. BD*( 1) C 7 - O 9 25.22 1.31 0.165 34. LP ( 3) O 8 / 72. RY*( 3) C 7 4.03 3.04 0.107 34. LP ( 3) O 8 / 79. RY*( 10) C 7 0.74 2.59 0.042 34. LP ( 3) O 8 / 89. RY*( 10) O 8 0.63 2.58 0.039 34. LP ( 3) O 8 /152. BD*( 2) C 7 - O 9 153.17 0.54 0.257 35. LP ( 1) O 9 / 70. RY*( 1) C 7 14.85 1.99 0.153 35. LP ( 1) O 9 / 71. RY*( 2) C 7 5.74 2.05 0.097 35. LP ( 1) O 9 /145. BD*( 1) C 2 - C 7 3.07 1.50 0.061 35. LP ( 1) O 9 /150. BD*( 1) C 7 - O 8 2.80 1.74 0.063 36. LP ( 2) O 9 / 71. RY*( 2) C 7 0.86 1.54 0.033 36. LP ( 2) O 9 / 73. RY*( 4) C 7 1.22 2.90 0.054 36. LP ( 2) O 9 / 74. RY*( 5) C 7 1.12 1.99 0.043 36. LP ( 2) O 9 / 95. RY*( 6) O 9 0.66 2.54 0.037 36. LP ( 2) O 9 /144. BD*( 1) C 2 - N 3 1.97 0.91 0.038 36. LP ( 2) O 9 /145. BD*( 1) C 2 - C 7 23.85 0.99 0.137 36. LP ( 2) O 9 /150. BD*( 1) C 7 - O 8 29.05 1.22 0.170 152. BD*( 2) C 7 - O 9 / 72. RY*( 3) C 7 2.38 2.50 0.175 152. BD*( 2) C 7 - O 9 / 79. RY*( 10) C 7 0.81 2.05 0.093 152. BD*( 2) C 7 - O 9 / 81. RY*( 2) O 8 0.59 1.30 0.063 152. BD*( 2) C 7 - O 9 / 91. RY*( 2) O 9 1.16 1.28 0.088 152. BD*( 2) C 7 - O 9 / 97. RY*( 8) O 9 0.72 2.32 0.093 152. BD*( 2) C 7 - O 9 /140. BD*( 1) C 1 - C 2 2.51 0.43 0.073 152. BD*( 2) C 7 - O 9 /146. BD*( 1) C 2 - H 10 1.26 0.54 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13NO2) 1. BD ( 1) C 1 - C 2 1.97319 -0.81387 152(v),153(v),159(v),102(v) 57(v),148(v),145(g),141(g) 146(g),142(g),71(v),126(v) 150(v),127(v) 2. BD ( 1) C 1 - C 11 1.97832 -0.78469 144(v),161(v),156(v),111(v) 142(g),126(v),47(v),140(g) 143(g),153(g),155(g) 3. BD ( 1) C 1 - C 18 1.98552 -0.79372 146(v),101(v),154(v),47(v) 141(g),140(g),159(g),143(g) 48(v),161(g) 4. BD ( 1) C 1 - H 22 1.97427 -0.66319 145(v),160(v),155(v),144(v) 101(v),127(v),48(v),141(g) 5. BD ( 1) C 2 - N 3 1.99232 -0.96010 151(v),141(v),39(v),147(g) 71(v),70(v) 6. BD ( 1) C 2 - C 7 1.98301 -0.81449 149(v),143(v),90(v),80(v) 37(v),58(v),140(g),146(g) 38(v) 7. BD ( 1) C 2 - H 10 1.97784 -0.70718 142(v),152(v),150(v),147(v) 140(g),59(v),149(v),37(v) 71(v) 8. BD ( 1) N 3 - H 4 1.99118 -0.88055 48(v),146(v),145(v),144(g) 151(r) 9. BD ( 1) N 3 - H 5 1.99406 -0.89527 140(v),47(v) 10. BD ( 1) N 3 - H 6 1.99441 -0.90525 49(v),145(v) 11. BD ( 1) C 7 - O 8 1.99737 -1.25806 70(g),147(r),47(v),151(g) 71(g) 12. BD ( 1) C 7 - O 9 1.99635 -1.28788 70(g),144(v),47(v),150(g) 13. BD ( 2) C 7 - O 9 1.99454 -0.48371 152(g),140(v),81(v),155(r) 14. BD ( 1) C 11 - C 12 1.99071 -0.78352 140(v),141(g),38(v),154(g) 155(g),156(g),157(g) 15. BD ( 1) C 11 - H 16 1.98327 -0.65422 142(v),157(v),112(v),37(v) 16. BD ( 1) C 11 - H 17 1.98298 -0.65518 143(v),158(v),37(v),112(v) 17. BD ( 1) C 12 - H 13 1.99080 -0.66300 141(v),103(v) 18. BD ( 1) C 12 - H 14 1.99194 -0.66661 154(v),101(v) 19. BD ( 1) C 12 - H 15 1.99230 -0.66395 155(v),101(v) 20. BD ( 1) C 18 - H 19 1.99002 -0.67236 140(v),142(g) 21. BD ( 1) C 18 - H 20 1.99054 -0.67095 143(v),39(v),152(r) 22. BD ( 1) C 18 - H 21 1.99138 -0.67618 141(v),38(v) 23. CR ( 1) C 1 1.99921 -11.09292 49(v),128(v),103(v) 24. CR ( 1) C 2 1.99907 -11.14999 71(v),38(v),76(v),144(g) 100(v) 25. CR ( 1) N 3 1.99961 -15.50441 67(v),47(v),48(v),69(v) 50(v) 26. CR ( 1) C 7 1.99952 -11.22134 48(v) 27. CR ( 1) O 8 1.99978 -20.25846 70(v),71(v),151(v) 28. CR ( 1) O 9 1.99978 -20.24050 70(v),71(v),150(v),145(v) 29. CR ( 1) C 11 1.99933 -11.07119 113(v),39(v),38(v),125(v) 30. CR ( 1) C 12 1.99948 -11.07307 102(v) 31. CR ( 1) C 18 1.99945 -11.07685 39(v) 32. LP ( 1) O 8 1.97203 -0.89889 70(v),71(v),145(v),147(r) 33. LP ( 2) O 8 1.88796 -0.43930 151(v),147(r),145(v),70(v) 75(v),73(v),74(v) 34. LP ( 3) O 8 1.69716 -0.34851 152(v),72(v),79(v),89(g) 35. LP ( 1) O 9 1.97596 -0.91262 70(v),71(v),145(v),150(v) 36. LP ( 2) O 9 1.90892 -0.39820 150(v),145(v),144(r),73(v) 74(v),71(v),95(g) 37. RY*( 1) C 1 0.00476 1.34664 38. RY*( 2) C 1 0.00283 1.10531 39. RY*( 3) C 1 0.00273 1.08518 40. RY*( 4) C 1 0.00048 1.74968 41. RY*( 5) C 1 0.00035 2.41017 42. RY*( 6) C 1 0.00027 2.38255 43. RY*( 7) C 1 0.00018 2.41153 44. RY*( 8) C 1 0.00011 2.43417 45. RY*( 9) C 1 0.00008 2.46463 46. RY*( 10) C 1 0.00000 4.59073 47. RY*( 1) C 2 0.00618 1.29019 48. RY*( 2) C 2 0.00434 1.10439 49. RY*( 3) C 2 0.00237 1.04639 50. RY*( 4) C 2 0.00101 1.87307 51. RY*( 5) C 2 0.00046 2.46416 52. RY*( 6) C 2 0.00030 2.33061 53. RY*( 7) C 2 0.00019 2.28579 54. RY*( 8) C 2 0.00013 2.48979 55. RY*( 9) C 2 0.00006 2.38894 56. RY*( 10) C 2 0.00001 4.65000 57. RY*( 1) N 3 0.00245 1.24382 58. RY*( 2) N 3 0.00179 1.29329 59. RY*( 3) N 3 0.00112 1.38915 60. RY*( 4) N 3 0.00019 1.58785 61. RY*( 5) N 3 0.00007 2.16851 62. RY*( 6) N 3 0.00003 2.26278 63. RY*( 7) N 3 0.00001 2.31810 64. RY*( 8) N 3 0.00002 2.54087 65. RY*( 9) N 3 0.00002 2.27334 66. RY*( 10) N 3 0.00000 3.95174 67. RY*( 1) H 4 0.00500 0.84669 68. RY*( 1) H 5 0.00064 0.69920 69. RY*( 1) H 6 0.00109 0.74093 70. RY*( 1) C 7 0.02444 1.07502 71. RY*( 2) C 7 0.01437 1.14106 72. RY*( 3) C 7 0.00570 2.69380 73. RY*( 4) C 7 0.00297 2.49850 74. RY*( 5) C 7 0.00269 1.59415 75. RY*( 6) C 7 0.00188 2.89074 76. RY*( 7) C 7 0.00073 1.34275 77. RY*( 8) C 7 0.00012 3.95804 78. RY*( 9) C 7 0.00001 2.75127 79. RY*( 10) C 7 0.00002 2.24094 80. RY*( 1) O 8 0.00150 1.86406 81. RY*( 2) O 8 0.00101 1.49265 82. RY*( 3) O 8 0.00047 2.38998 83. RY*( 4) O 8 0.00023 2.00866 84. RY*( 5) O 8 0.00012 2.45101 85. RY*( 6) O 8 0.00003 2.24133 86. RY*( 7) O 8 0.00001 3.15740 87. RY*( 8) O 8 0.00000 2.38236 88. RY*( 9) O 8 0.00001 2.28082 89. RY*( 10) O 8 0.00000 2.23159 90. RY*( 1) O 9 0.00174 1.75009 91. RY*( 2) O 9 0.00105 1.47032 92. RY*( 3) O 9 0.00054 2.63095 93. RY*( 4) O 9 0.00016 3.03933 94. RY*( 5) O 9 0.00009 1.38022 95. RY*( 6) O 9 0.00003 2.14427 96. RY*( 7) O 9 0.00000 2.32742 97. RY*( 8) O 9 0.00001 2.51829 98. RY*( 9) O 9 0.00001 3.16855 99. RY*( 10) O 9 0.00000 2.18216 100. RY*( 1) H 10 0.00119 0.78273 101. RY*( 1) C 11 0.00500 1.24072 102. RY*( 2) C 11 0.00318 1.05350 103. RY*( 3) C 11 0.00115 1.15849 104. RY*( 4) C 11 0.00054 1.68811 105. RY*( 5) C 11 0.00017 2.31581 106. RY*( 6) C 11 0.00011 2.31322 107. RY*( 7) C 11 0.00010 2.43019 108. RY*( 8) C 11 0.00001 2.26398 109. RY*( 9) C 11 0.00000 4.60023 110. RY*( 10) C 11 0.00000 2.37562 111. RY*( 1) C 12 0.00245 1.10576 112. RY*( 2) C 12 0.00181 1.12257 113. RY*( 3) C 12 0.00035 0.95117 114. RY*( 4) C 12 0.00017 1.71312 115. RY*( 5) C 12 0.00001 2.25599 116. RY*( 6) C 12 0.00001 2.18992 117. RY*( 7) C 12 0.00000 2.21061 118. RY*( 8) C 12 0.00000 2.24355 119. RY*( 9) C 12 0.00000 4.55512 120. RY*( 10) C 12 0.00001 2.29031 121. RY*( 1) H 13 0.00064 0.82409 122. RY*( 1) H 14 0.00081 0.87489 123. RY*( 1) H 15 0.00093 0.84463 124. RY*( 1) H 16 0.00125 0.85734 125. RY*( 1) H 17 0.00181 0.90094 126. RY*( 1) C 18 0.00308 1.08168 127. RY*( 2) C 18 0.00246 1.11112 128. RY*( 3) C 18 0.00060 1.19784 129. RY*( 4) C 18 0.00025 1.28611 130. RY*( 5) C 18 0.00006 2.31739 131. RY*( 6) C 18 0.00001 2.27430 132. RY*( 7) C 18 0.00000 4.59536 133. RY*( 8) C 18 0.00001 2.20358 134. RY*( 9) C 18 0.00001 2.25732 135. RY*( 10) C 18 0.00001 2.48855 136. RY*( 1) H 19 0.00066 0.86683 137. RY*( 1) H 20 0.00089 0.88724 138. RY*( 1) H 21 0.00104 0.86364 139. RY*( 1) H 22 0.00190 0.85483 140. BD*( 1) C 1 - C 2 0.01968 0.62075 141. BD*( 1) C 1 - C 11 0.01694 0.64580 142. BD*( 1) C 1 - C 18 0.01405 0.63569 143. BD*( 1) C 1 - H 22 0.01745 0.70670 144. BD*( 1) C 2 - N 3 0.01982 0.51365 145. BD*( 1) C 2 - C 7 0.08537 0.58830 146. BD*( 1) C 2 - H 10 0.01210 0.73283 147. BD*( 1) N 3 - H 4 0.04766 0.62353 148. BD*( 1) N 3 - H 5 0.00421 0.69364 149. BD*( 1) N 3 - H 6 0.00764 0.68821 150. BD*( 1) C 7 - O 8 0.04745 0.82275 151. BD*( 1) C 7 - O 9 0.03580 0.86905 152. BD*( 2) C 7 - O 9 0.30392 0.19368 140(v),72(g),146(v),91(g) 79(g),97(g),81(v) 153. BD*( 1) C 11 - C 12 0.00609 0.66187 154. BD*( 1) C 11 - H 16 0.01002 0.71992 155. BD*( 1) C 11 - H 17 0.01404 0.73908 156. BD*( 1) C 12 - H 13 0.00371 0.72610 157. BD*( 1) C 12 - H 14 0.00622 0.72298 158. BD*( 1) C 12 - H 15 0.00658 0.71531 159. BD*( 1) C 18 - H 19 0.00452 0.72681 160. BD*( 1) C 18 - H 20 0.00685 0.71173 161. BD*( 1) C 18 - H 21 0.00435 0.71610 ------------------------------- Total Lewis 71.17362 ( 98.8523%) Valence non-Lewis 0.69447 ( 0.9645%) Rydberg non-Lewis 0.13190 ( 0.1832%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C6H13N1O2\ZDANOVSKAIA\21-Mar- 2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solven t=Water) Geom=Connectivity\\Isoleucine Zwitterion\\0,1\C\C,1,1.5356488 38\N,2,1.504934143,1,110.1527234\H,3,1.053512777,2,101.8033792,1,105.4 770657,0\H,3,1.024402737,2,112.4129703,1,-138.6869488,0\H,3,1.02467330 2,2,114.3581253,1,-15.31058165,0\C,2,1.558600301,1,112.7121154,3,116.9 226262,0\O,7,1.273804186,2,114.2314932,1,-104.4172592,0\O,7,1.25147095 2,2,116.3125768,1,73.79255909,0\H,2,1.092411987,1,110.2995065,3,-119.0 498379,0\C,1,1.532946322,2,110.3104759,3,165.721117,0\C,11,1.52711129, 1,113.3815616,2,-173.3626321,0\H,12,1.093953682,11,110.364797,1,174.07 1285,0\H,12,1.092768021,11,111.8738305,1,-66.24087518,0\H,12,1.0950373 76,11,110.9870815,1,54.55575346,0\H,11,1.097401887,1,108.3824611,2,-52 .16865529,0\H,11,1.093630935,1,108.6097853,2,63.22357857,0\C,1,1.53022 6177,2,111.5077135,3,-68.85501111,0\H,18,1.092159231,1,110.6506317,2,1 69.9298854,0\H,18,1.094184974,1,110.2284038,2,-70.31204123,0\H,18,1.09 4554384,1,112.4336114,2,50.05850875,0\H,1,1.101744726,2,106.8417938,3, 49.71267065,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-438.9634476\MP2= -440.2781217\RMSD=3.449e-09\PG=C01 [X(C6H13N1O2)]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 4.4 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:30:20 2019.