Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350822/Gau-17852.inp" -scrdir="/scratch/webmo-13362/350822/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17853. 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 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 N 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 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 1.54425 B2 1.52923 B3 1.34479 B4 1.00218 B5 1.22272 B6 1.47214 B7 1.01995 B8 1.01939 B9 1.09736 B10 1.53236 B11 1.52768 B12 1.09394 B13 1.09274 B14 1.09491 B15 1.09721 B16 1.09493 B17 1.52995 B18 1.09237 B19 1.09539 B20 1.09337 B21 1.10092 A1 110.2213 A2 113.74404 A3 103.20429 A4 124.11557 A5 110.62992 A6 110.19543 A7 110.64084 A8 108.45313 A9 111.50287 A10 113.32649 A11 110.43623 A12 111.87997 A13 110.88135 A14 108.57686 A15 109.27095 A16 111.6896 A17 110.70134 A18 110.72262 A19 111.65401 A20 105.14443 D1 -102.49634 D2 -5.25144 D3 75.70493 D4 -118.90146 D5 -149.04783 D6 -31.47958 D7 116.97558 D8 -70.80809 D9 -170.21263 D10 174.44031 D11 -65.78799 D12 54.92774 D13 -48.95925 D14 66.76279 D15 55.8597 D16 169.64508 D17 -70.86112 D18 49.85665 D19 173.26111 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 1.544249 3 6 0 1.434971 0.000000 2.072822 4 8 0 1.851014 -1.201794 2.509917 5 1 0 1.027908 -1.768997 2.438166 6 8 0 2.164880 0.980959 2.075313 7 7 0 -0.665867 -1.206144 2.062928 8 1 0 -1.116355 -1.003472 2.955277 9 1 0 -1.403042 -1.510740 1.428150 10 1 0 -0.472182 0.927686 1.891596 11 6 0 0.468678 1.346471 -0.561684 12 6 0 0.261905 1.477844 -2.069594 13 1 0 0.519189 2.487174 -2.403912 14 1 0 0.885771 0.776320 -2.628824 15 1 0 -0.783072 1.291209 -2.337939 16 1 0 -0.082974 2.147885 -0.054451 17 1 0 1.525291 1.492957 -0.314737 18 6 0 0.797847 -1.176632 -0.565435 19 1 0 0.638707 -1.269209 -1.642178 20 1 0 1.870740 -1.034264 -0.396565 21 1 0 0.501179 -2.123293 -0.105774 22 1 0 -1.055345 -0.124701 -0.287619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544249 0.000000 3 C 2.521058 1.529226 0.000000 4 O 3.342192 2.408958 1.344787 0.000000 5 H 3.182860 2.232719 1.851629 1.002184 0.000000 6 O 3.155299 2.435368 1.222724 2.247621 2.997770 7 N 2.480692 1.472137 2.422479 2.556269 1.823864 8 H 3.314644 2.060146 2.880095 3.007151 2.334801 9 H 2.508082 2.065028 3.279063 3.443043 2.645060 10 H 2.159096 1.097364 2.128539 3.211580 3.133865 11 C 1.532361 2.543147 3.112447 4.223652 4.360961 12 C 2.556528 3.913116 4.551891 5.538740 5.607908 13 H 3.497768 4.695057 5.202483 6.287126 6.466800 14 H 2.880621 4.336104 4.796849 5.590285 5.672145 15 H 2.783232 4.165550 5.103112 6.054352 5.954468 16 H 2.150177 2.678832 3.382730 4.640759 4.773800 17 H 2.157427 2.830417 2.817359 3.917454 4.297233 18 C 1.529948 2.543972 2.958173 3.250782 3.070089 19 H 2.171541 3.488862 4.005765 4.325983 4.129222 20 H 2.174082 2.887235 2.712465 2.911373 3.047277 21 H 2.184203 2.735348 3.182235 3.084323 2.621945 22 H 1.100921 2.117792 3.433498 4.175316 3.804413 6 7 8 9 10 6 O 0.000000 7 N 3.577247 0.000000 8 H 3.934311 1.019952 0.000000 9 H 4.399710 1.019387 1.634511 0.000000 10 H 2.643991 2.149441 2.296899 2.650888 0.000000 11 C 3.156652 3.832965 4.517031 3.953027 2.660673 12 C 4.587860 5.014208 5.771122 4.892637 4.066028 13 H 5.004042 5.915877 6.601553 5.861995 4.676132 14 H 4.879231 5.324498 6.193411 5.189253 4.722409 15 H 5.316340 5.061436 5.778821 4.734840 4.256498 16 H 3.309148 4.009061 4.478547 4.162478 2.329693 17 H 2.526570 4.211841 4.889114 4.542574 3.029411 18 C 3.673898 3.008592 4.011180 2.988297 3.475361 19 H 4.605670 3.928575 4.928230 3.695130 4.306738 20 H 3.202783 3.537375 4.489824 3.778129 3.817619 21 H 4.142634 2.628008 3.638742 2.520754 3.774307 22 H 4.144367 2.616540 3.360407 2.232904 2.489293 11 12 13 14 15 11 C 0.000000 12 C 1.527680 0.000000 13 H 2.167385 1.093942 0.000000 14 H 2.184515 1.092742 1.764083 0.000000 15 H 2.173710 1.094906 1.769341 1.770526 0.000000 16 H 1.097210 2.151440 2.449017 3.073606 2.537390 17 H 1.094930 2.162381 2.522967 2.505504 3.076132 18 C 2.544487 3.097736 4.108664 2.842415 3.425101 19 H 2.835165 2.805524 3.834701 2.284447 3.010196 20 H 2.767841 3.420243 4.272781 3.038315 4.027341 21 H 3.499739 4.108775 5.151521 3.862829 4.276761 22 H 2.135908 2.734727 3.712107 3.171909 2.506540 16 17 18 19 20 16 H 0.000000 17 H 1.755904 0.000000 18 C 3.476977 2.778260 0.000000 19 H 3.836435 3.190249 1.092370 0.000000 20 H 3.749682 2.552034 1.095392 1.767669 0.000000 21 H 4.311245 3.764270 1.093374 1.763211 1.773764 22 H 2.482845 3.045855 2.148968 2.452456 3.066129 21 22 21 H 0.000000 22 H 2.539726 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 0.762681 -0.593543 -0.151589 2 6 0 -0.620719 -0.324214 -0.782756 3 6 0 -1.341435 0.789009 -0.021287 4 8 0 -2.296961 0.343260 0.813417 5 1 0 -2.323231 -0.640997 0.626547 6 8 0 -1.067579 1.976499 -0.120903 7 7 0 -1.464734 -1.528514 -0.715755 8 1 0 -2.103511 -1.555471 -1.510449 9 1 0 -0.893854 -2.371078 -0.773468 10 1 0 -0.470539 0.031828 -1.809833 11 6 0 1.736673 0.558464 -0.420570 12 6 0 3.176953 0.237767 -0.024903 13 1 0 3.845576 1.049535 -0.326043 14 1 0 3.283098 0.106638 1.054737 15 1 0 3.520913 -0.679610 -0.513708 16 1 0 1.705587 0.799897 -1.490436 17 1 0 1.393432 1.453060 0.109293 18 6 0 0.649796 -0.925346 1.337674 19 1 0 1.603878 -1.289385 1.725584 20 1 0 0.372008 -0.035586 1.913040 21 1 0 -0.098659 -1.700621 1.522692 22 1 0 1.151063 -1.479502 -0.677196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3741488 1.1112145 0.9541521 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 0.3047524880D+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 **** 4 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 **** 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 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 **** 7 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 **** 8 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 **** 9 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 **** 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 496.2111077820 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= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 706. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1405 293. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-11 for 1104 1084. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971354259 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0023 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 = 0.5348721789D-01 E2= -0.1686431343D+00 alpha-beta T2 = 0.3040084620D+00 E2= -0.9728142678D+00 beta-beta T2 = 0.5348721789D-01 E2= -0.1686431343D+00 ANorm= 0.1187848011D+01 E2 = -0.1310100536D+01 EUMP2 = -0.44028145479584D+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 -- -20.60654 -20.55269 -15.57491 -11.38761 -11.28166 Alpha occ. eigenvalues -- -11.24327 -11.22021 -11.21801 -11.21299 -1.45001 Alpha occ. eigenvalues -- -1.35249 -1.21159 -1.09071 -0.99334 -0.94969 Alpha occ. eigenvalues -- -0.87263 -0.80481 -0.78897 -0.70768 -0.68830 Alpha occ. eigenvalues -- -0.67109 -0.64374 -0.61652 -0.61097 -0.58859 Alpha occ. eigenvalues -- -0.57343 -0.56317 -0.53636 -0.52650 -0.50525 Alpha occ. eigenvalues -- -0.48757 -0.47757 -0.46712 -0.45503 -0.44330 Alpha occ. eigenvalues -- -0.41749 Alpha virt. eigenvalues -- 0.17387 0.21288 0.24851 0.26266 0.26957 Alpha virt. eigenvalues -- 0.28913 0.29700 0.31216 0.31820 0.32556 Alpha virt. eigenvalues -- 0.32796 0.34830 0.37707 0.37838 0.38564 Alpha virt. eigenvalues -- 0.40615 0.43285 0.44943 0.46368 0.48889 Alpha virt. eigenvalues -- 0.53404 0.57315 0.70482 0.71587 0.72687 Alpha virt. eigenvalues -- 0.73565 0.75757 0.78293 0.83839 0.84540 Alpha virt. eigenvalues -- 0.86976 0.88034 0.91875 0.92926 0.94104 Alpha virt. eigenvalues -- 0.94259 0.97842 1.01813 1.03948 1.06323 Alpha virt. eigenvalues -- 1.06796 1.11065 1.11765 1.13433 1.15682 Alpha virt. eigenvalues -- 1.16280 1.17456 1.17956 1.18770 1.19979 Alpha virt. eigenvalues -- 1.20662 1.21806 1.22782 1.23390 1.25692 Alpha virt. eigenvalues -- 1.25914 1.28376 1.29283 1.34007 1.35921 Alpha virt. eigenvalues -- 1.37194 1.40405 1.43490 1.48406 1.56546 Alpha virt. eigenvalues -- 1.59301 1.64215 1.67380 1.70207 1.76364 Alpha virt. eigenvalues -- 1.81287 1.83752 1.86230 1.90599 1.99412 Alpha virt. eigenvalues -- 2.00846 2.03218 2.04498 2.08616 2.10246 Alpha virt. eigenvalues -- 2.10754 2.15329 2.18065 2.20586 2.23250 Alpha virt. eigenvalues -- 2.26436 2.28914 2.29319 2.31750 2.34661 Alpha virt. eigenvalues -- 2.35481 2.39761 2.40472 2.44978 2.50287 Alpha virt. eigenvalues -- 2.54214 2.59366 2.62856 2.65371 2.67859 Alpha virt. eigenvalues -- 2.70742 2.74025 2.74400 2.81003 2.82811 Alpha virt. eigenvalues -- 2.88712 2.91372 2.95871 2.99407 3.03441 Alpha virt. eigenvalues -- 3.12552 3.14406 3.17160 3.24397 3.36943 Alpha virt. eigenvalues -- 3.44713 4.25599 4.34974 4.54938 4.64964 Alpha virt. eigenvalues -- 4.68450 4.78026 4.85303 4.97821 5.11721 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.60654 -20.55269 -15.57491 -11.38761 -11.28166 1 1 C 1S 0.00001 0.00000 0.00000 -0.00008 0.00729 2 2S 0.00002 0.00001 0.00002 -0.00027 0.00017 3 2PX -0.00002 -0.00001 0.00005 0.00010 -0.00017 4 2PY 0.00001 0.00001 0.00002 -0.00013 0.00006 5 2PZ 0.00000 0.00001 0.00000 -0.00005 -0.00011 6 3S -0.00012 -0.00005 -0.00030 0.00071 0.00493 7 3PX 0.00003 0.00005 0.00011 -0.00013 -0.00276 8 3PY -0.00006 0.00000 -0.00012 0.00100 0.00014 9 3PZ 0.00006 -0.00009 0.00038 -0.00033 -0.00070 10 4XX 0.00001 0.00001 -0.00005 -0.00003 -0.00022 11 4YY 0.00001 0.00002 -0.00001 -0.00007 -0.00018 12 4ZZ 0.00001 0.00000 -0.00002 -0.00012 -0.00022 13 4XY 0.00000 0.00000 -0.00002 -0.00005 0.00003 14 4XZ 0.00000 0.00000 -0.00002 0.00005 -0.00013 15 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00003 16 2 C 1S 0.00000 0.00000 -0.00003 0.00271 0.99606 17 2S 0.00005 -0.00001 0.00010 0.00024 0.02889 18 2PX 0.00004 0.00000 -0.00014 0.00002 -0.00045 19 2PY -0.00002 -0.00002 -0.00017 0.00009 -0.00020 20 2PZ -0.00005 0.00000 0.00001 0.00004 0.00051 21 3S -0.00048 0.00000 0.00193 0.00337 -0.02228 22 3PX 0.00024 -0.00003 -0.00025 -0.00141 0.00059 23 3PY -0.00016 -0.00011 -0.00099 0.00124 0.00017 24 3PZ -0.00014 0.00003 -0.00021 0.00101 -0.00330 25 4XX -0.00004 0.00002 -0.00011 -0.00027 -0.00129 26 4YY -0.00001 -0.00006 -0.00013 -0.00030 -0.00126 27 4ZZ -0.00005 0.00000 -0.00011 -0.00018 -0.00113 28 4XY 0.00003 0.00000 -0.00002 0.00007 0.00003 29 4XZ 0.00004 -0.00003 0.00001 0.00006 -0.00002 30 4YZ -0.00002 0.00000 0.00000 -0.00013 -0.00006 31 3 C 1S -0.00002 -0.00001 -0.00001 0.99595 -0.00303 32 2S 0.00034 0.00048 -0.00004 0.02614 -0.00012 33 2PX -0.00026 -0.00002 0.00000 -0.00051 0.00018 34 2PY -0.00009 -0.00002 0.00003 0.00012 -0.00020 35 2PZ 0.00022 0.00000 0.00001 0.00068 -0.00010 36 3S 0.00002 -0.00039 -0.00011 -0.00691 0.00486 37 3PX 0.00018 0.00005 0.00024 -0.00136 0.00142 38 3PY -0.00087 -0.00042 -0.00004 0.00458 -0.00377 39 3PZ -0.00026 -0.00005 -0.00013 0.00111 -0.00150 40 4XX -0.00013 -0.00010 -0.00002 -0.00149 -0.00022 41 4YY -0.00010 -0.00074 -0.00006 -0.00052 -0.00037 42 4ZZ -0.00011 -0.00006 -0.00004 -0.00165 -0.00031 43 4XY -0.00006 -0.00020 0.00000 0.00040 0.00009 44 4XZ 0.00004 0.00003 0.00000 -0.00067 0.00010 45 4YZ 0.00005 0.00008 0.00000 -0.00016 -0.00020 46 4 O 1S 0.99464 0.00025 -0.00001 -0.00016 -0.00005 47 2S 0.02119 -0.00006 -0.00005 0.00032 -0.00029 48 2PX 0.00076 -0.00001 -0.00001 0.00006 -0.00009 49 2PY -0.00055 -0.00002 0.00001 0.00010 -0.00003 50 2PZ -0.00084 0.00001 0.00002 -0.00007 0.00006 51 3S 0.00403 0.00026 0.00026 0.00003 0.00060 52 3PX -0.00034 0.00006 0.00007 -0.00057 0.00020 53 3PY 0.00039 -0.00001 0.00011 -0.00116 0.00041 54 3PZ 0.00039 -0.00008 -0.00008 0.00058 -0.00005 55 4XX -0.00402 -0.00004 -0.00003 -0.00021 -0.00016 56 4YY -0.00410 -0.00008 -0.00006 -0.00010 -0.00007 57 4ZZ -0.00402 -0.00003 -0.00003 -0.00014 -0.00022 58 4XY -0.00003 -0.00004 0.00002 -0.00035 0.00000 59 4XZ 0.00006 -0.00006 -0.00001 0.00053 -0.00013 60 4YZ -0.00001 0.00004 -0.00002 0.00028 -0.00001 61 5 H 1S 0.00042 -0.00003 0.00002 0.00008 -0.00001 62 2S -0.00036 -0.00004 0.00005 -0.00023 0.00007 63 6 O 1S -0.00029 0.99468 -0.00001 -0.00026 -0.00009 64 2S -0.00012 0.02101 -0.00004 0.00068 -0.00045 65 2PX 0.00003 -0.00035 0.00000 -0.00011 0.00001 66 2PY 0.00001 -0.00147 0.00000 -0.00024 0.00006 67 2PZ -0.00002 0.00014 0.00000 0.00004 0.00001 68 3S 0.00084 0.00444 0.00019 -0.00357 0.00228 69 3PX -0.00006 0.00001 -0.00006 0.00098 -0.00046 70 3PY -0.00020 0.00005 -0.00008 0.00161 -0.00050 71 3PZ 0.00002 0.00001 0.00001 -0.00047 0.00034 72 4XX -0.00011 -0.00400 -0.00003 0.00025 -0.00026 73 4YY -0.00005 -0.00365 0.00000 0.00008 -0.00017 74 4ZZ -0.00010 -0.00403 -0.00003 0.00033 -0.00032 75 4XY -0.00004 0.00009 0.00002 -0.00020 0.00007 76 4XZ 0.00002 -0.00012 0.00000 0.00014 -0.00011 77 4YZ 0.00004 -0.00001 0.00000 0.00007 -0.00005 78 7 N 1S -0.00001 0.00000 0.99502 -0.00005 -0.00024 79 2S 0.00000 0.00002 0.02498 -0.00026 -0.00008 80 2PX 0.00001 0.00000 0.00064 0.00003 0.00001 81 2PY 0.00000 0.00000 0.00007 -0.00012 0.00009 82 2PZ -0.00002 0.00000 -0.00105 -0.00002 -0.00001 83 3S 0.00012 -0.00011 -0.00284 0.00050 0.00479 84 3PX -0.00001 -0.00001 -0.00083 -0.00022 0.00134 85 3PY 0.00001 -0.00008 -0.00043 0.00063 0.00128 86 3PZ 0.00004 -0.00002 0.00084 0.00011 0.00027 87 4XX -0.00002 0.00002 -0.00339 -0.00013 -0.00029 88 4YY -0.00003 -0.00001 -0.00344 0.00001 -0.00050 89 4ZZ -0.00002 0.00000 -0.00323 -0.00012 -0.00012 90 4XY 0.00001 0.00000 -0.00008 0.00001 -0.00028 91 4XZ 0.00001 0.00000 -0.00008 -0.00003 0.00009 92 4YZ -0.00002 -0.00002 0.00004 0.00012 0.00008 93 8 H 1S 0.00000 0.00001 0.00032 -0.00010 -0.00011 94 2S 0.00001 0.00000 0.00052 -0.00007 0.00029 95 9 H 1S 0.00000 0.00000 0.00031 0.00007 -0.00017 96 2S -0.00002 -0.00002 0.00055 0.00033 -0.00020 97 10 H 1S 0.00002 0.00002 -0.00012 -0.00011 0.00025 98 2S 0.00000 0.00000 -0.00020 0.00021 0.00214 99 11 C 1S 0.00000 -0.00001 -0.00001 0.00001 -0.00008 100 2S -0.00001 -0.00003 -0.00005 0.00012 -0.00014 101 2PX 0.00000 -0.00001 0.00001 0.00009 0.00009 102 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 103 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00005 104 3S 0.00008 0.00022 0.00028 -0.00117 0.00020 105 3PX -0.00002 0.00007 -0.00025 -0.00006 -0.00054 106 3PY -0.00003 0.00006 -0.00010 0.00034 0.00017 107 3PZ 0.00000 0.00012 -0.00009 -0.00016 -0.00044 108 4XX 0.00000 0.00000 -0.00001 -0.00006 -0.00003 109 4YY 0.00000 -0.00001 -0.00001 0.00004 -0.00005 110 4ZZ 0.00000 -0.00001 -0.00002 0.00000 -0.00005 111 4XY 0.00000 -0.00001 0.00002 0.00000 0.00001 112 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00002 113 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00002 114 12 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00004 115 2S 0.00001 0.00002 0.00000 -0.00010 -0.00017 116 2PX 0.00000 0.00001 0.00000 -0.00003 0.00003 117 2PY 0.00000 -0.00001 0.00000 0.00002 0.00003 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 119 3S -0.00003 -0.00015 0.00005 0.00071 0.00098 120 3PX 0.00002 0.00006 -0.00003 -0.00025 -0.00058 121 3PY 0.00001 0.00000 0.00008 -0.00008 -0.00019 122 3PZ -0.00001 0.00000 0.00000 -0.00007 0.00011 123 4XX 0.00000 -0.00001 0.00000 0.00002 -0.00001 124 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00008 125 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 126 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 127 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 129 13 H 1S 0.00000 0.00000 -0.00001 -0.00002 -0.00001 130 2S 0.00000 0.00000 -0.00001 -0.00001 0.00018 131 14 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00007 132 2S 0.00001 0.00001 0.00001 -0.00007 -0.00015 133 15 H 1S 0.00000 0.00001 0.00000 -0.00003 -0.00006 134 2S 0.00001 0.00002 0.00005 -0.00012 -0.00003 135 16 H 1S 0.00000 0.00000 -0.00003 0.00005 -0.00005 136 2S -0.00001 0.00003 -0.00001 -0.00008 -0.00047 137 17 H 1S -0.00001 0.00002 -0.00001 -0.00001 -0.00003 138 2S 0.00002 -0.00021 -0.00001 0.00011 -0.00013 139 18 C 1S 0.00001 0.00000 0.00001 -0.00008 -0.00016 140 2S 0.00002 0.00001 0.00005 -0.00019 -0.00036 141 2PX -0.00001 -0.00001 0.00000 0.00018 0.00012 142 2PY 0.00000 0.00001 0.00001 -0.00009 -0.00007 143 2PZ -0.00001 -0.00001 0.00000 0.00009 0.00013 144 3S -0.00010 0.00002 -0.00032 0.00064 0.00080 145 3PX 0.00006 0.00006 0.00000 -0.00083 -0.00061 146 3PY 0.00000 -0.00002 -0.00007 0.00010 0.00036 147 3PZ 0.00003 -0.00001 0.00016 -0.00057 -0.00018 148 4XX 0.00001 0.00001 0.00001 -0.00013 -0.00003 149 4YY 0.00001 0.00001 0.00002 -0.00008 -0.00017 150 4ZZ 0.00001 0.00001 0.00000 -0.00005 -0.00009 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 152 4XZ 0.00000 0.00000 -0.00001 -0.00003 0.00005 153 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00002 154 19 H 1S 0.00000 -0.00001 0.00001 0.00007 0.00001 155 2S -0.00002 -0.00004 -0.00001 0.00049 0.00042 156 20 H 1S 0.00002 0.00001 0.00002 -0.00020 -0.00006 157 2S -0.00002 0.00002 0.00003 0.00032 -0.00053 158 21 H 1S 0.00001 0.00001 0.00002 -0.00009 -0.00009 159 2S 0.00006 0.00002 -0.00006 -0.00034 -0.00019 160 22 H 1S 0.00000 -0.00001 0.00001 0.00004 -0.00014 161 2S -0.00002 -0.00002 -0.00006 0.00041 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -11.24327 -11.22021 -11.21801 -11.21299 -1.45001 1 1 C 1S 0.99587 -0.01292 -0.01197 0.00059 -0.00474 2 2S 0.02878 -0.00023 0.00000 -0.00016 0.00763 3 2PX -0.00037 0.00009 -0.00001 -0.00016 -0.00525 4 2PY 0.00016 0.00004 0.00002 0.00000 0.00177 5 2PZ 0.00006 0.00001 0.00007 -0.00004 -0.00083 6 3S -0.02046 0.00385 0.00201 -0.00005 0.00897 7 3PX 0.00081 0.00137 -0.00007 0.00105 -0.00080 8 3PY -0.00125 0.00147 -0.00123 -0.00024 0.00386 9 3PZ -0.00074 -0.00112 0.00177 0.00046 -0.00045 10 4XX -0.00128 -0.00020 -0.00013 -0.00005 0.00073 11 4YY -0.00122 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Eigenvalues -- 1.15682 1.16280 1.17456 1.17956 1.18770 1 1 C 1S 0.00219 -0.00344 0.01101 -0.00153 0.00073 2 2S -0.65038 0.21978 0.11769 -0.36077 -0.31524 3 2PX -0.15054 0.00351 -0.11870 -0.15082 -0.23628 4 2PY 0.40045 -0.35915 -0.04180 0.12821 0.12489 5 2PZ 0.21762 -0.09862 -0.09644 0.13362 0.09443 6 3S 1.35408 -0.40137 -0.53479 1.02653 0.41649 7 3PX 0.37201 0.22170 0.20113 0.50806 0.44173 8 3PY -0.64183 0.80561 -0.07895 -0.21461 -0.28647 9 3PZ -0.36122 0.02675 0.47587 -0.14884 -0.37846 10 4XX -0.04634 0.01555 0.00022 -0.02843 -0.01290 11 4YY -0.01288 0.00893 -0.00545 -0.01719 -0.00569 12 4ZZ -0.05558 0.02018 0.03010 -0.01010 -0.04379 13 4XY -0.03648 0.00689 0.02424 -0.01902 -0.06562 14 4XZ -0.05361 0.02669 0.04337 -0.00963 -0.01021 15 4YZ 0.06385 -0.05442 0.02820 0.05995 0.00767 16 2 C 1S -0.02006 -0.01434 -0.00111 -0.01624 -0.00933 17 2S -0.02491 0.09818 -0.10933 -0.12214 -0.35818 18 2PX -0.02363 0.11240 0.02698 0.07788 0.12414 19 2PY 0.00534 0.00510 0.07998 0.08690 0.04759 20 2PZ 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0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00000 0.00000 0.00003 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00002 0.00000 0.00000 0.00000 -0.00006 131 132 133 134 135 131 14 H 1S 0.20811 132 2S 0.10108 0.12499 133 15 H 1S -0.00042 -0.00601 0.20736 134 2S -0.00608 -0.01604 0.10251 0.12985 135 16 H 1S 0.00000 0.00031 0.00000 -0.00030 0.20919 136 2S 0.00031 0.00319 -0.00032 -0.00143 0.10236 137 17 H 1S -0.00001 -0.00041 0.00000 0.00033 -0.00043 138 2S -0.00045 -0.00189 0.00028 0.00318 -0.00587 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 141 2PX -0.00001 -0.00021 0.00000 0.00002 0.00000 142 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 144 3S -0.00005 0.00019 0.00000 0.00001 0.00007 145 3PX -0.00019 -0.00025 -0.00002 -0.00002 0.00002 146 3PY 0.00012 0.00058 0.00000 0.00000 0.00006 147 3PZ 0.00003 0.00013 0.00002 0.00008 0.00016 148 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00023 0.00000 0.00002 0.00000 155 2S -0.00023 -0.00073 0.00003 0.00025 0.00000 156 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 157 2S 0.00001 0.00020 0.00000 0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00003 0.00000 -0.00003 0.00000 160 22 H 1S 0.00000 0.00003 0.00000 0.00024 -0.00001 161 2S 0.00001 0.00023 0.00029 0.00266 -0.00033 136 137 138 139 140 136 2S 0.12903 137 17 H 1S -0.00585 0.20792 138 2S -0.01474 0.09617 0.12107 139 18 C 1S 0.00000 0.00000 0.00000 2.05883 140 2S 0.00006 0.00000 -0.00010 -0.01803 0.25789 141 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00006 -0.00001 0.00005 0.00000 0.00000 143 2PZ 0.00021 0.00000 -0.00021 0.00000 0.00000 144 3S 0.00103 -0.00030 -0.00157 -0.03279 0.21856 145 3PX 0.00017 0.00000 0.00006 0.00000 0.00000 146 3PY 0.00077 -0.00049 -0.00025 0.00000 0.00000 147 3PZ 0.00193 -0.00012 -0.00073 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 -0.00059 0.00513 149 4YY 0.00000 0.00000 0.00003 -0.00059 0.00483 150 4ZZ 0.00001 0.00000 0.00000 -0.00041 0.00222 151 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00167 0.02606 155 2S -0.00008 0.00002 0.00004 -0.00084 0.01242 156 20 H 1S 0.00000 0.00000 0.00028 -0.00163 0.02488 157 2S -0.00002 0.00029 0.00263 -0.00058 0.00922 158 21 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02543 159 2S -0.00008 0.00000 -0.00008 -0.00070 0.01070 160 22 H 1S -0.00025 0.00000 0.00032 0.00000 -0.00012 161 2S -0.00105 0.00035 0.00352 0.00013 -0.00193 141 142 143 144 145 141 2PX 0.38159 142 2PY 0.00000 0.37877 143 2PZ 0.00000 0.00000 0.36237 144 3S 0.00000 0.00000 0.00000 0.30258 145 3PX 0.12655 0.00000 0.00000 0.00000 0.13336 146 3PY 0.00000 0.12210 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.10121 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00535 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00528 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00064 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.07228 0.01028 0.01107 0.03845 0.05948 155 2S 0.04076 0.00574 0.00613 0.02039 0.05257 156 20 H 1S 0.00601 0.06211 0.02488 0.03857 0.00491 157 2S 0.00358 0.03641 0.01506 0.01566 0.00456 158 21 H 1S 0.04412 0.04700 0.00233 0.04029 0.03625 159 2S 0.02507 0.02709 0.00128 0.02115 0.03270 160 22 H 1S -0.00003 -0.00003 -0.00041 -0.00300 -0.00037 161 2S -0.00043 -0.00071 -0.00544 -0.00840 -0.00104 146 147 148 149 150 146 3PY 0.12558 147 3PZ 0.00000 0.09365 148 4XX 0.00000 0.00000 0.00200 149 4YY 0.00000 0.00000 -0.00005 0.00144 150 4ZZ 0.00000 0.00000 -0.00035 -0.00020 0.00158 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00802 0.00791 0.00638 -0.00070 -0.00067 155 2S 0.00697 0.00681 0.00489 -0.00181 -0.00136 156 20 H 1S 0.05094 0.01733 -0.00084 0.00455 0.00002 157 2S 0.04687 0.01659 -0.00230 0.00383 -0.00018 158 21 H 1S 0.03687 0.00105 0.00206 0.00231 -0.00096 159 2S 0.03339 0.00081 0.00176 0.00194 -0.00238 160 22 H 1S -0.00078 -0.00512 0.00000 0.00000 0.00004 161 2S -0.00238 -0.01314 -0.00011 0.00017 0.00002 151 152 153 154 155 151 4XY 0.00234 152 4XZ 0.00000 0.00097 153 4YZ 0.00000 0.00000 0.00166 154 19 H 1S 0.00184 0.00213 0.00030 0.20666 155 2S 0.00035 0.00041 0.00006 0.09482 0.11038 156 20 H 1S 0.00100 0.00039 0.00405 -0.00040 -0.00523 157 2S 0.00020 0.00008 0.00082 -0.00568 -0.01382 158 21 H 1S 0.00524 0.00028 0.00031 -0.00040 -0.00532 159 2S 0.00102 0.00006 0.00007 -0.00536 -0.01327 160 22 H 1S 0.00000 0.00002 0.00004 -0.00001 -0.00050 161 2S 0.00001 0.00007 0.00019 -0.00061 -0.00252 156 157 158 159 160 156 20 H 1S 0.20742 157 2S 0.09891 0.12243 158 21 H 1S -0.00041 -0.00568 0.20663 159 2S -0.00569 -0.01432 0.09576 0.11366 160 22 H 1S 0.00000 0.00034 0.00000 -0.00018 0.20807 161 2S 0.00032 0.00347 -0.00030 -0.00115 0.09816 161 161 2S 0.12556 Gross orbital populations: 1 1 1 C 1S 1.99717 2 2S 0.62631 3 2PX 0.64829 4 2PY 0.68428 5 2PZ 0.67594 6 3S 0.60201 7 3PX 0.24097 8 3PY 0.35487 9 3PZ 0.27828 10 4XX 0.01221 11 4YY 0.01585 12 4ZZ 0.01477 13 4XY 0.01170 14 4XZ 0.00973 15 4YZ 0.01166 16 2 C 1S 1.99722 17 2S 0.63362 18 2PX 0.67764 19 2PY 0.61615 20 2PZ 0.70639 21 3S 0.56224 22 3PX 0.23606 23 3PY 0.19142 24 3PZ 0.37403 25 4XX 0.01196 26 4YY 0.01309 27 4ZZ 0.02068 28 4XY 0.01947 29 4XZ 0.00948 30 4YZ 0.01516 31 3 C 1S 1.99703 32 2S 0.69771 33 2PX 0.52514 34 2PY 0.74858 35 2PZ 0.50685 36 3S 0.28727 37 3PX 0.12165 38 3PY 0.01863 39 3PZ 0.14422 40 4XX 0.00412 41 4YY 0.04226 42 4ZZ -0.00420 43 4XY 0.03826 44 4XZ 0.01543 45 4YZ 0.03778 46 4 O 1S 1.99538 47 2S 0.89871 48 2PX 0.98016 49 2PY 0.91596 50 2PZ 1.00114 51 3S 0.94299 52 3PX 0.66733 53 3PY 0.61066 54 3PZ 0.68196 55 4XX 0.00914 56 4YY 0.03573 57 4ZZ 0.00671 58 4XY 0.00196 59 4XZ 0.00772 60 4YZ 0.00427 61 5 H 1S 0.40694 62 2S 0.06345 63 6 O 1S 1.99556 64 2S 0.89654 65 2PX 0.97757 66 2PY 0.89702 67 2PZ 0.97129 68 3S 0.98694 69 3PX 0.69026 70 3PY 0.49190 71 3PZ 0.70047 72 4XX 0.00036 73 4YY 0.01473 74 4ZZ -0.00033 75 4XY 0.00925 76 4XZ 0.00036 77 4YZ 0.00909 78 7 N 1S 1.99558 79 2S 0.75022 80 2PX 0.80609 81 2PY 0.73603 82 2PZ 0.91435 83 3S 0.91027 84 3PX 0.57222 85 3PY 0.45904 86 3PZ 0.73022 87 4XX 0.01013 88 4YY 0.02176 89 4ZZ 0.00580 90 4XY 0.01449 91 4XZ 0.00892 92 4YZ 0.00240 93 8 H 1S 0.48758 94 2S 0.12317 95 9 H 1S 0.48712 96 2S 0.12256 97 10 H 1S 0.52235 98 2S 0.25121 99 11 C 1S 1.99689 100 2S 0.62667 101 2PX 0.66924 102 2PY 0.67802 103 2PZ 0.68821 104 3S 0.61417 105 3PX 0.25151 106 3PY 0.31754 107 3PZ 0.38778 108 4XX 0.01353 109 4YY 0.01507 110 4ZZ 0.02291 111 4XY 0.01258 112 4XZ 0.00521 113 4YZ 0.00916 114 12 C 1S 1.99664 115 2S 0.62559 116 2PX 0.67387 117 2PY 0.68820 118 2PZ 0.69084 119 3S 0.65416 120 3PX 0.29650 121 3PY 0.39723 122 3PZ 0.38947 123 4XX 0.01412 124 4YY 0.01900 125 4ZZ 0.02274 126 4XY 0.01231 127 4XZ 0.00507 128 4YZ 0.00674 129 13 H 1S 0.52326 130 2S 0.30842 131 14 H 1S 0.52507 132 2S 0.30850 133 15 H 1S 0.52378 134 2S 0.31543 135 16 H 1S 0.52714 136 2S 0.30793 137 17 H 1S 0.52464 138 2S 0.29493 139 18 C 1S 1.99670 140 2S 0.62331 141 2PX 0.69625 142 2PY 0.69172 143 2PZ 0.66981 144 3S 0.65922 145 3PX 0.41958 146 3PY 0.39760 147 3PZ 0.27780 148 4XX 0.01964 149 4YY 0.01742 150 4ZZ 0.01310 151 4XY 0.01245 152 4XZ 0.00632 153 4YZ 0.01037 154 19 H 1S 0.52232 155 2S 0.29295 156 20 H 1S 0.52326 157 2S 0.30630 158 21 H 1S 0.52231 159 2S 0.29653 160 22 H 1S 0.52505 161 2S 0.28781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121171 0.348774 -0.030707 -0.003149 -0.000157 0.001279 2 C 0.348774 5.185549 0.332925 -0.080682 -0.007647 -0.075155 3 C -0.030707 0.332925 4.157425 0.286130 -0.025420 0.568387 4 O -0.003149 -0.080682 0.286130 8.420843 0.230147 -0.067602 5 H -0.000157 -0.007647 -0.025420 0.230147 0.223581 0.002688 6 O 0.001279 -0.075155 0.568387 -0.067602 0.002688 8.204325 7 N -0.054219 0.205166 -0.064339 -0.032942 0.046713 0.001874 8 H 0.003879 -0.027528 0.000006 0.001000 -0.001136 -0.000012 9 H -0.003661 -0.031203 0.004084 0.000232 0.000052 -0.000052 10 H -0.034996 0.410118 -0.044751 0.002150 0.001040 0.003245 11 C 0.350182 -0.057483 -0.003320 0.000205 -0.000026 -0.001565 12 C -0.054122 0.004413 -0.000015 0.000001 0.000000 0.000171 13 H 0.004444 -0.000074 0.000002 0.000000 0.000000 0.000000 14 H -0.004335 -0.000089 0.000002 0.000000 0.000000 0.000001 15 H -0.003826 -0.000097 -0.000004 0.000000 0.000000 -0.000002 16 H -0.047154 -0.003576 -0.000499 -0.000007 -0.000002 0.000189 17 H -0.037606 -0.005126 0.003694 -0.000063 0.000002 0.004349 18 C 0.322649 -0.058263 -0.012453 0.004184 0.000104 -0.001124 19 H -0.032667 0.004744 -0.000079 0.000086 0.000014 -0.000012 20 H -0.037852 -0.005968 0.006079 -0.000897 0.000051 0.000116 21 H -0.036560 -0.004197 -0.001222 0.000314 0.000396 0.000016 22 H 0.412669 -0.050000 0.004802 -0.000132 -0.000010 -0.000115 7 8 9 10 11 12 1 C -0.054219 0.003879 -0.003661 -0.034996 0.350182 -0.054122 2 C 0.205166 -0.027528 -0.031203 0.410118 -0.057483 0.004413 3 C -0.064339 0.000006 0.004084 -0.044751 -0.003320 -0.000015 4 O -0.032942 0.001000 0.000232 0.002150 0.000205 0.000001 5 H 0.046713 -0.001136 0.000052 0.001040 -0.000026 0.000000 6 O 0.001874 -0.000012 -0.000052 0.003245 -0.001565 0.000171 7 N 7.223731 0.322122 0.326085 -0.033667 0.003614 -0.000051 8 H 0.322122 0.335701 -0.019501 -0.003728 -0.000126 0.000002 9 H 0.326085 -0.019501 0.328668 0.000476 0.000121 -0.000019 10 H -0.033667 -0.003728 0.000476 0.472164 -0.002249 0.000075 11 C 0.003614 -0.000126 0.000121 -0.002249 5.103096 0.327343 12 C -0.000051 0.000002 -0.000019 0.000075 0.327343 5.119400 13 H 0.000000 0.000000 0.000000 -0.000006 -0.036558 0.396175 14 H 0.000001 0.000000 0.000000 -0.000003 -0.034970 0.392590 15 H -0.000004 0.000000 -0.000002 0.000013 -0.039717 0.390636 16 H 0.000042 -0.000006 0.000007 0.002868 0.405875 -0.039615 17 H -0.000064 0.000000 0.000007 0.000285 0.393959 -0.036963 18 C -0.004463 0.000056 -0.000144 0.004421 -0.058370 -0.002696 19 H -0.000086 0.000003 -0.000133 -0.000043 -0.003778 -0.000080 20 H 0.000447 -0.000013 0.000041 -0.000108 -0.003181 -0.000131 21 H 0.001370 0.000044 0.000215 0.000044 0.003974 0.000005 22 H -0.003809 -0.000012 0.004414 -0.003786 -0.038545 -0.004621 13 14 15 16 17 18 1 C 0.004444 -0.004335 -0.003826 -0.047154 -0.037606 0.322649 2 C -0.000074 -0.000089 -0.000097 -0.003576 -0.005126 -0.058263 3 C 0.000002 0.000002 -0.000004 -0.000499 0.003694 -0.012453 4 O 0.000000 0.000000 0.000000 -0.000007 -0.000063 0.004184 5 H 0.000000 0.000000 0.000000 -0.000002 0.000002 0.000104 6 O 0.000000 0.000001 -0.000002 0.000189 0.004349 -0.001124 7 N 0.000000 0.000001 -0.000004 0.000042 -0.000064 -0.004463 8 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000056 9 H 0.000000 0.000000 -0.000002 0.000007 0.000007 -0.000144 10 H -0.000006 -0.000003 0.000013 0.002868 0.000285 0.004421 11 C -0.036558 -0.034970 -0.039717 0.405875 0.393959 -0.058370 12 C 0.396175 0.392590 0.390636 -0.039615 -0.036963 -0.002696 13 H 0.527317 -0.027128 -0.026797 -0.003575 -0.002048 -0.000021 14 H -0.027128 0.535263 -0.028549 0.003808 -0.002755 0.000395 15 H -0.026797 -0.028549 0.542228 -0.002059 0.003798 0.000089 16 H -0.003575 0.003808 -0.002059 0.542945 -0.026894 0.004548 17 H -0.002048 -0.002755 0.003798 -0.026894 0.521319 -0.003691 18 C -0.000021 0.000395 0.000089 0.004548 -0.003691 5.182359 19 H 0.000036 -0.001198 0.000292 -0.000086 0.000058 0.394634 20 H -0.000025 0.000228 0.000046 -0.000017 0.003200 0.386977 21 H 0.000001 0.000039 -0.000031 -0.000084 -0.000080 0.394871 22 H -0.000056 0.000267 0.003188 -0.001633 0.004189 -0.042761 19 20 21 22 1 C -0.032667 -0.037852 -0.036560 0.412669 2 C 0.004744 -0.005968 -0.004197 -0.050000 3 C -0.000079 0.006079 -0.001222 0.004802 4 O 0.000086 -0.000897 0.000314 -0.000132 5 H 0.000014 0.000051 0.000396 -0.000010 6 O -0.000012 0.000116 0.000016 -0.000115 7 N -0.000086 0.000447 0.001370 -0.003809 8 H 0.000003 -0.000013 0.000044 -0.000012 9 H -0.000133 0.000041 0.000215 0.004414 10 H -0.000043 -0.000108 0.000044 -0.003786 11 C -0.003778 -0.003181 0.003974 -0.038545 12 C -0.000080 -0.000131 0.000005 -0.004621 13 H 0.000036 -0.000025 0.000001 -0.000056 14 H -0.001198 0.000228 0.000039 0.000267 15 H 0.000292 0.000046 -0.000031 0.003188 16 H -0.000086 -0.000017 -0.000084 -0.001633 17 H 0.000058 0.003200 -0.000080 0.004189 18 C 0.394634 0.386977 0.394871 -0.042761 19 H 0.506679 -0.025135 -0.024346 -0.003635 20 H -0.025135 0.527670 -0.026100 0.004129 21 H -0.024346 -0.026100 0.511805 -0.001632 22 H -0.003635 0.004129 -0.001632 0.529954 Mulliken charges: 1 1 C -0.184035 2 C -0.084600 3 C 0.819273 4 O -0.759816 5 H 0.529611 6 O -0.640999 7 N -0.937522 8 H 0.389248 9 H 0.390312 10 H 0.226438 11 C -0.308482 12 C -0.492496 13 H 0.168311 14 H 0.166436 15 H 0.160794 16 H 0.164925 17 H 0.180430 18 C -0.511302 19 H 0.184735 20 H 0.170444 21 H 0.181159 22 H 0.187134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003099 2 C 0.141838 3 C 0.819273 4 O -0.230205 6 O -0.640999 7 N -0.157962 11 C 0.036873 12 C 0.003046 18 C 0.025037 Electronic spatial extent (au): = 1371.6568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5764 Y= -6.4671 Z= -2.8390 Tot= 7.2366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3551 YY= -61.3336 ZZ= -53.5904 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5954 YY= -3.5739 ZZ= 4.1693 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5254 YYY= -30.2458 ZZZ= -8.6337 XYY= 2.3858 XXY= -12.8080 XXZ= -12.9351 XZZ= -8.4379 YZZ= -4.6146 YYZ= -5.0124 XYZ= -1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.3211 YYYY= -427.1274 ZZZZ= -249.0536 XXXY= 29.9132 XXXZ= 25.6704 YYYX= 27.0071 YYYZ= 22.3045 ZZZX= 12.1417 ZZZY= 9.7372 XXYY= -254.9833 XXZZ= -216.3593 YYZZ= -104.0573 XXYZ= 0.8863 YYXZ= 5.3342 ZZXY= 10.4323 N-N= 4.962111077820D+02 E-N=-2.020725678148D+03 KE= 4.379477723187D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.606545 29.145127 2 O -20.552693 29.148242 3 O -15.574909 22.080243 4 O -11.387612 16.014358 5 O -11.281664 16.010486 6 O -11.243274 16.009622 7 O -11.220205 16.006093 8 O -11.218005 16.003648 9 O -11.212993 16.004041 10 O -1.450014 2.452933 11 O -1.352490 2.734461 12 O -1.211589 1.709630 13 O -1.090705 1.375096 14 O -0.993340 1.403839 15 O -0.949693 1.482135 16 O -0.872625 1.424108 17 O -0.804807 1.786832 18 O -0.788969 1.487226 19 O -0.707679 1.440575 20 O -0.688304 1.255856 21 O -0.671087 1.918380 22 O -0.643741 1.283802 23 O -0.616521 1.445028 24 O -0.610971 1.582665 25 O -0.588593 1.361578 26 O -0.573431 1.169052 27 O -0.563174 1.864621 28 O -0.536358 1.044781 29 O -0.526503 1.228161 30 O -0.505253 1.250626 31 O -0.487571 1.459659 32 O -0.477571 1.845488 33 O -0.467119 1.281773 34 O -0.455027 1.662407 35 O -0.443300 1.690509 36 O -0.417489 1.910805 37 V 0.173868 1.694844 38 V 0.212882 0.980348 39 V 0.248512 0.923394 40 V 0.262664 0.839496 41 V 0.269569 0.932528 42 V 0.289127 0.946650 43 V 0.297000 0.963778 44 V 0.312158 1.148516 45 V 0.318205 0.968278 46 V 0.325556 0.848500 47 V 0.327957 0.918872 48 V 0.348298 1.234128 49 V 0.377074 1.318160 50 V 0.378384 1.073625 51 V 0.385641 1.081670 52 V 0.406149 1.172495 53 V 0.432846 1.726366 54 V 0.449429 1.371886 55 V 0.463679 1.631607 56 V 0.488892 1.843039 57 V 0.534039 1.768364 58 V 0.573154 1.935442 59 V 0.704822 1.769841 60 V 0.715868 1.806280 61 V 0.726866 1.852037 62 V 0.735649 1.868226 63 V 0.757569 1.757966 64 V 0.782927 2.295025 65 V 0.838386 2.209589 66 V 0.845399 2.214251 67 V 0.869757 2.472232 68 V 0.880339 2.189350 69 V 0.918751 2.831595 70 V 0.929260 2.737640 71 V 0.941040 2.603807 72 V 0.942587 2.757824 73 V 0.978419 2.964760 74 V 1.018132 2.659231 75 V 1.039477 2.555743 76 V 1.063234 2.625871 77 V 1.067959 2.410670 78 V 1.110647 2.565457 79 V 1.117649 2.518542 80 V 1.134325 2.597737 81 V 1.156823 2.642937 82 V 1.162803 2.760710 83 V 1.174561 2.757106 84 V 1.179559 2.701330 85 V 1.187700 2.700215 86 V 1.199789 2.884578 87 V 1.206617 2.654664 88 V 1.218058 2.797158 89 V 1.227824 2.794294 90 V 1.233901 2.703771 91 V 1.256920 2.768953 92 V 1.259144 2.796270 93 V 1.283759 2.651738 94 V 1.292832 2.870041 95 V 1.340075 3.133332 96 V 1.359206 3.146405 97 V 1.371937 2.767505 98 V 1.404047 2.951213 99 V 1.434896 3.112196 100 V 1.484056 2.810587 101 V 1.565465 2.675274 102 V 1.593011 2.558654 103 V 1.642153 2.680077 104 V 1.673799 2.651755 105 V 1.702067 2.693906 106 V 1.763641 2.756266 107 V 1.812867 2.706398 108 V 1.837525 2.779343 109 V 1.862300 2.819220 110 V 1.905986 2.779398 111 V 1.994121 2.965837 112 V 2.008460 3.044924 113 V 2.032179 2.928594 114 V 2.044984 3.047710 115 V 2.086158 3.277576 116 V 2.102457 3.166215 117 V 2.107538 2.997155 118 V 2.153285 3.180551 119 V 2.180655 3.132835 120 V 2.205859 3.236130 121 V 2.232504 3.274776 122 V 2.264360 3.405003 123 V 2.289140 3.267616 124 V 2.293194 3.416036 125 V 2.317500 3.349094 126 V 2.346610 3.397540 127 V 2.354807 3.402897 128 V 2.397608 3.486400 129 V 2.404718 3.583449 130 V 2.449777 3.595101 131 V 2.502866 3.608002 132 V 2.542137 3.605454 133 V 2.593656 3.632505 134 V 2.628558 3.683699 135 V 2.653710 3.725765 136 V 2.678594 3.735922 137 V 2.707422 3.754073 138 V 2.740251 3.805934 139 V 2.744000 3.773705 140 V 2.810030 3.890891 141 V 2.828109 3.967314 142 V 2.887119 3.967765 143 V 2.913724 4.195315 144 V 2.958709 4.079705 145 V 2.994072 4.293463 146 V 3.034406 4.223886 147 V 3.125522 4.688800 148 V 3.144061 4.355282 149 V 3.171604 4.533791 150 V 3.243966 4.626424 151 V 3.369431 5.190361 152 V 3.447129 4.729546 153 V 4.255994 10.184663 154 V 4.349737 10.744779 155 V 4.549384 10.192238 156 V 4.649641 10.346661 157 V 4.684497 10.631543 158 V 4.780255 10.871567 159 V 4.853026 10.575569 160 V 4.978213 10.775520 161 V 5.117212 10.925711 Total kinetic energy from orbitals= 4.379477723187D+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 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) 1.99922 -11.09021 2 C 1 S Val( 2S) 0.96921 -0.22827 3 C 1 S Ryd( 3S) 0.00116 1.76873 4 C 1 S Ryd( 4S) 0.00001 4.78963 5 C 1 px Val( 2p) 1.02714 -0.04853 6 C 1 px Ryd( 3p) 0.00304 1.03762 7 C 1 py Val( 2p) 1.15273 -0.07003 8 C 1 py Ryd( 3p) 0.00359 1.07016 9 C 1 pz Val( 2p) 1.07798 -0.05708 10 C 1 pz Ryd( 3p) 0.00377 1.05058 11 C 1 dxy Ryd( 3d) 0.00141 2.53175 12 C 1 dxz Ryd( 3d) 0.00090 2.39159 13 C 1 dyz Ryd( 3d) 0.00132 2.39624 14 C 1 dx2y2 Ryd( 3d) 0.00121 2.44691 15 C 1 dz2 Ryd( 3d) 0.00155 2.58415 16 C 2 S Cor( 1S) 1.99907 -11.13750 17 C 2 S Val( 2S) 0.97885 -0.24373 18 C 2 S Ryd( 3S) 0.00216 1.74077 19 C 2 S Ryd( 4S) 0.00003 4.79733 20 C 2 px Val( 2p) 1.01265 -0.06159 21 C 2 px Ryd( 3p) 0.00301 0.95365 22 C 2 py Val( 2p) 0.92753 -0.04489 23 C 2 py Ryd( 3p) 0.00435 1.02059 24 C 2 pz Val( 2p) 1.19668 -0.10228 25 C 2 pz Ryd( 3p) 0.00426 1.12608 26 C 2 dxy Ryd( 3d) 0.00231 2.56008 27 C 2 dxz Ryd( 3d) 0.00125 2.43258 28 C 2 dyz Ryd( 3d) 0.00189 2.40333 29 C 2 dx2y2 Ryd( 3d) 0.00100 2.53514 30 C 2 dz2 Ryd( 3d) 0.00168 2.51158 31 C 3 S Cor( 1S) 1.99937 -11.26303 32 C 3 S Val( 2S) 0.79167 -0.13163 33 C 3 S Ryd( 3S) 0.00907 1.32972 34 C 3 S Ryd( 4S) 0.00042 4.08297 35 C 3 px Val( 2p) 0.68018 0.04171 36 C 3 px Ryd( 3p) 0.00751 0.92229 37 C 3 py Val( 2p) 0.79032 0.07543 38 C 3 py Ryd( 3p) 0.01783 0.97614 39 C 3 pz Val( 2p) 0.68726 0.02716 40 C 3 pz Ryd( 3p) 0.00673 0.88265 41 C 3 dxy Ryd( 3d) 0.00301 2.84062 42 C 3 dxz Ryd( 3d) 0.00109 2.73864 43 C 3 dyz Ryd( 3d) 0.00327 2.78098 44 C 3 dx2y2 Ryd( 3d) 0.00237 2.82527 45 C 3 dz2 Ryd( 3d) 0.00150 2.52578 46 O 4 S Cor( 1S) 1.99976 -20.38348 47 O 4 S Val( 2S) 1.68101 -1.18446 48 O 4 S Ryd( 3S) 0.00068 2.10350 49 O 4 S Ryd( 4S) 0.00014 4.09283 50 O 4 px Val( 2p) 1.72657 -0.46990 51 O 4 px Ryd( 3p) 0.00131 1.38532 52 O 4 py Val( 2p) 1.62762 -0.43713 53 O 4 py Ryd( 3p) 0.00091 1.61130 54 O 4 pz Val( 2p) 1.76576 -0.48192 55 O 4 pz Ryd( 3p) 0.00111 1.36768 56 O 4 dxy Ryd( 3d) 0.00145 2.19708 57 O 4 dxz Ryd( 3d) 0.00453 2.42741 58 O 4 dyz Ryd( 3d) 0.00261 2.22298 59 O 4 dx2y2 Ryd( 3d) 0.00461 2.44658 60 O 4 dz2 Ryd( 3d) 0.00381 2.19569 61 H 5 S Val( 1S) 0.44125 0.29430 62 H 5 S Ryd( 2S) 0.00268 0.94073 63 O 6 S Cor( 1S) 1.99976 -20.28030 64 O 6 S Val( 2S) 1.70079 -1.14497 65 O 6 S Ryd( 3S) 0.00056 2.65306 66 O 6 S Ryd( 4S) 0.00010 3.37600 67 O 6 px Val( 2p) 1.71087 -0.38481 68 O 6 px Ryd( 3p) 0.00145 1.46075 69 O 6 py Val( 2p) 1.61789 -0.42547 70 O 6 py Ryd( 3p) 0.00037 1.79599 71 O 6 pz Val( 2p) 1.70125 -0.37960 72 O 6 pz Ryd( 3p) 0.00117 1.39427 73 O 6 dxy Ryd( 3d) 0.00609 2.33255 74 O 6 dxz Ryd( 3d) 0.00028 2.14262 75 O 6 dyz Ryd( 3d) 0.00589 2.24725 76 O 6 dx2y2 Ryd( 3d) 0.00581 2.58356 77 O 6 dz2 Ryd( 3d) 0.00199 2.29855 78 N 7 S Cor( 1S) 1.99965 -15.41096 79 N 7 S Val( 2S) 1.43002 -0.73158 80 N 7 S Ryd( 3S) 0.00079 1.74755 81 N 7 S Ryd( 4S) 0.00003 4.15629 82 N 7 px Val( 2p) 1.48275 -0.27640 83 N 7 px Ryd( 3p) 0.00284 1.17082 84 N 7 py Val( 2p) 1.32324 -0.23142 85 N 7 py Ryd( 3p) 0.00240 1.12024 86 N 7 pz Val( 2p) 1.71955 -0.34449 87 N 7 pz Ryd( 3p) 0.00452 1.19035 88 N 7 dxy Ryd( 3d) 0.00195 2.70985 89 N 7 dxz Ryd( 3d) 0.00147 2.44816 90 N 7 dyz Ryd( 3d) 0.00042 2.18590 91 N 7 dx2y2 Ryd( 3d) 0.00029 2.29596 92 N 7 dz2 Ryd( 3d) 0.00159 2.47589 93 H 8 S Val( 1S) 0.58170 0.29005 94 H 8 S Ryd( 2S) 0.00089 0.75195 95 H 9 S Val( 1S) 0.58307 0.28892 96 H 9 S Ryd( 2S) 0.00106 0.78797 97 H 10 S Val( 1S) 0.74652 0.19199 98 H 10 S Ryd( 2S) 0.00142 0.80571 99 C 11 S Cor( 1S) 1.99933 -11.07137 100 C 11 S Val( 2S) 1.02414 -0.23931 101 C 11 S Ryd( 3S) 0.00113 1.65774 102 C 11 S Ryd( 4S) 0.00001 4.72959 103 C 11 px Val( 2p) 1.04350 -0.03245 104 C 11 px Ryd( 3p) 0.00311 0.94546 105 C 11 py Val( 2p) 1.13239 -0.04480 106 C 11 py Ryd( 3p) 0.00177 0.86276 107 C 11 pz Val( 2p) 1.21502 -0.06264 108 C 11 pz Ryd( 3p) 0.00506 1.06553 109 C 11 dxy Ryd( 3d) 0.00143 2.52364 110 C 11 dxz Ryd( 3d) 0.00054 2.29929 111 C 11 dyz Ryd( 3d) 0.00117 2.36340 112 C 11 dx2y2 Ryd( 3d) 0.00112 2.46953 113 C 11 dz2 Ryd( 3d) 0.00198 2.54340 114 C 12 S Cor( 1S) 1.99949 -11.07316 115 C 12 S Val( 2S) 1.09390 -0.27432 116 C 12 S Ryd( 3S) 0.00043 1.50586 117 C 12 S Ryd( 4S) 0.00001 4.66773 118 C 12 px Val( 2p) 1.09451 -0.03837 119 C 12 px Ryd( 3p) 0.00154 0.80541 120 C 12 py Val( 2p) 1.22147 -0.06345 121 C 12 py Ryd( 3p) 0.00231 0.90773 122 C 12 pz Val( 2p) 1.21666 -0.06103 123 C 12 pz Ryd( 3p) 0.00162 0.86648 124 C 12 dxy Ryd( 3d) 0.00148 2.42018 125 C 12 dxz Ryd( 3d) 0.00051 2.24865 126 C 12 dyz Ryd( 3d) 0.00097 2.29996 127 C 12 dx2y2 Ryd( 3d) 0.00113 2.41077 128 C 12 dz2 Ryd( 3d) 0.00198 2.52896 129 H 13 S Val( 1S) 0.77621 0.18125 130 H 13 S Ryd( 2S) 0.00064 0.82435 131 H 14 S Val( 1S) 0.78430 0.17584 132 H 14 S Ryd( 2S) 0.00080 0.87532 133 H 15 S Val( 1S) 0.78615 0.17111 134 H 15 S Ryd( 2S) 0.00092 0.84553 135 H 16 S Val( 1S) 0.77778 0.18064 136 H 16 S Ryd( 2S) 0.00126 0.85837 137 H 17 S Val( 1S) 0.76946 0.19238 138 H 17 S Ryd( 2S) 0.00159 0.89955 139 C 18 S Cor( 1S) 1.99945 -11.07441 140 C 18 S Val( 2S) 1.08898 -0.27756 141 C 18 S Ryd( 3S) 0.00063 1.54121 142 C 18 S Ryd( 4S) 0.00001 4.66337 143 C 18 px Val( 2p) 1.24108 -0.07810 144 C 18 px Ryd( 3p) 0.00305 0.96991 145 C 18 py Val( 2p) 1.22811 -0.07327 146 C 18 py Ryd( 3p) 0.00256 0.92192 147 C 18 pz Val( 2p) 1.08314 -0.04376 148 C 18 pz Ryd( 3p) 0.00173 0.77284 149 C 18 dxy Ryd( 3d) 0.00174 2.46212 150 C 18 dxz Ryd( 3d) 0.00065 2.27193 151 C 18 dyz Ryd( 3d) 0.00118 2.38522 152 C 18 dx2y2 Ryd( 3d) 0.00097 2.32267 153 C 18 dz2 Ryd( 3d) 0.00150 2.52807 154 H 19 S Val( 1S) 0.76779 0.18437 155 H 19 S Ryd( 2S) 0.00066 0.86964 156 H 20 S Val( 1S) 0.78166 0.16584 157 H 20 S Ryd( 2S) 0.00091 0.88616 158 H 21 S Val( 1S) 0.77206 0.17986 159 H 21 S Ryd( 2S) 0.00099 0.86671 160 H 22 S Val( 1S) 0.76160 0.18298 161 H 22 S Ryd( 2S) 0.00189 0.86558 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24423 1.99922 4.22706 0.01795 6.24423 C 2 -0.13674 1.99907 4.11571 0.02195 6.13674 C 3 0.99840 1.99937 2.94942 0.05281 5.00160 O 4 -0.82188 1.99976 6.80096 0.02116 8.82188 H 5 0.55607 0.00000 0.44125 0.00268 0.44393 O 6 -0.75427 1.99976 6.73081 0.02370 8.75427 N 7 -0.97150 1.99965 5.95556 0.01630 7.97150 H 8 0.41741 0.00000 0.58170 0.00089 0.58259 H 9 0.41587 0.00000 0.58307 0.00106 0.58413 H 10 0.25206 0.00000 0.74652 0.00142 0.74794 C 11 -0.43171 1.99933 4.41505 0.01733 6.43171 C 12 -0.63800 1.99949 4.62654 0.01197 6.63800 H 13 0.22315 0.00000 0.77621 0.00064 0.77685 H 14 0.21490 0.00000 0.78430 0.00080 0.78510 H 15 0.21292 0.00000 0.78615 0.00092 0.78708 H 16 0.22095 0.00000 0.77778 0.00126 0.77905 H 17 0.22895 0.00000 0.76946 0.00159 0.77105 C 18 -0.65478 1.99945 4.64132 0.01401 6.65478 H 19 0.23154 0.00000 0.76779 0.00066 0.76846 H 20 0.21743 0.00000 0.78166 0.00091 0.78257 H 21 0.22695 0.00000 0.77206 0.00099 0.77305 H 22 0.23651 0.00000 0.76160 0.00189 0.76349 ======================================================================= * Total * 0.00000 17.99509 53.79201 0.21290 72.00000 Natural Population -------------------------------------------------------- Core 17.99509 ( 99.9727% of 18) Valence 53.79201 ( 99.6148% of 54) Natural Minimal Basis 71.78710 ( 99.7043% of 72) Natural Rydberg Basis 0.21290 ( 0.2957% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.26)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.98)2p( 3.14)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.79)2p( 2.16)3S( 0.01)3p( 0.03)3d( 0.01) O 4 [core]2S( 1.68)2p( 5.12)3d( 0.02) H 5 1S( 0.44) O 6 [core]2S( 1.70)2p( 5.03)3d( 0.02) N 7 [core]2S( 1.43)2p( 4.53)3p( 0.01)3d( 0.01) H 8 1S( 0.58) H 9 1S( 0.58) H 10 1S( 0.75) 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( 0.77) C 18 [core]2S( 1.09)2p( 3.55)3p( 0.01)3d( 0.01) H 19 1S( 0.77) H 20 1S( 0.78) H 21 1S( 0.77) 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 71.01172 0.98828 9 23 0 4 3 2 0.11 2(2) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 3(3) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 4(4) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 5(5) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 6(6) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 7(7) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 8(8) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 9(9) 1.90 70.90283 1.09717 9 24 0 3 5 3 0.11 10(1) 1.80 71.35052 0.64948 9 22 0 5 0 1 0.11 11(2) 1.80 71.35052 0.64948 9 22 0 5 0 1 0.11 12(1) 1.70 71.35052 0.64948 9 22 0 5 0 1 0.11 13(2) 1.70 71.35052 0.64948 9 22 0 5 0 1 0.11 14(1) 1.60 71.35052 0.64948 9 22 0 5 0 1 0.11 15(2) 1.60 71.35052 0.64948 9 22 0 5 0 1 0.11 16(1) 1.50 70.49824 1.50176 9 20 0 7 0 2 0.66 17(2) 1.50 70.49824 1.50176 9 20 0 7 0 2 0.66 18(1) 1.70 71.35052 0.64948 9 22 0 5 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99510 ( 99.973% of 18) Valence Lewis 53.35542 ( 98.806% of 54) ================== ============================ Total Lewis 71.35052 ( 99.098% of 72) ----------------------------------------------------- Valence non-Lewis 0.53401 ( 0.742% of 72) Rydberg non-Lewis 0.11547 ( 0.160% of 72) ================== ============================ Total non-Lewis 0.64948 ( 0.902% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96675) BD ( 1) C 1 - C 2 ( 48.31%) 0.6951* C 1 s( 25.00%)p 3.00( 74.88%)d 0.01( 0.13%) 0.0004 0.5000 -0.0045 0.0006 -0.7803 0.0040 0.1733 -0.0128 -0.3306 -0.0193 -0.0112 0.0206 -0.0042 0.0241 -0.0101 ( 51.69%) 0.7189* C 2 s( 28.22%)p 2.54( 71.68%)d 0.00( 0.10%) 0.0000 0.5313 0.0024 0.0016 0.7484 0.0001 -0.1510 -0.0090 0.3650 -0.0225 -0.0071 0.0230 -0.0027 0.0194 -0.0026 2. (1.98070) BD ( 1) C 1 - C 11 ( 51.41%) 0.7170* C 1 s( 27.20%)p 2.67( 72.69%)d 0.00( 0.11%) 0.0001 0.5215 -0.0062 0.0007 0.5353 0.0030 0.6497 -0.0036 -0.1346 -0.0112 0.0266 -0.0060 -0.0070 -0.0069 -0.0150 ( 48.59%) 0.6971* C 11 s( 27.07%)p 2.69( 72.81%)d 0.00( 0.11%) 0.0003 0.5203 -0.0081 0.0014 -0.5370 -0.0020 -0.6440 -0.0074 0.1581 -0.0060 0.0274 -0.0069 -0.0082 -0.0050 -0.0151 3. (1.98568) BD ( 1) C 1 - C 18 ( 50.91%) 0.7135* C 1 s( 26.04%)p 2.84( 73.85%)d 0.00( 0.11%) 0.0000 0.5102 -0.0086 0.0003 -0.0681 0.0083 -0.1795 -0.0158 0.8374 0.0086 0.0014 -0.0065 -0.0113 -0.0006 0.0308 ( 49.09%) 0.7006* C 18 s( 27.98%)p 2.57( 71.91%)d 0.00( 0.11%) 0.0003 0.5289 -0.0077 0.0021 0.0556 0.0071 0.1834 -0.0094 -0.8259 -0.0106 0.0005 -0.0030 -0.0125 -0.0010 0.0301 4. (1.97260) BD ( 1) C 1 - H 22 ( 61.94%) 0.7870* C 1 s( 21.78%)p 3.58( 78.08%)d 0.01( 0.14%) -0.0002 0.4664 0.0160 -0.0014 0.3128 0.0007 -0.7164 0.0144 -0.4115 0.0120 -0.0169 -0.0099 0.0257 -0.0174 -0.0055 ( 38.06%) 0.6169* H 22 s(100.00%) 1.0000 0.0038 5. (1.98444) BD ( 1) C 2 - C 3 ( 51.23%) 0.7157* C 2 s( 23.59%)p 3.23( 76.25%)d 0.01( 0.16%) -0.0001 0.4857 0.0063 0.0004 -0.4310 -0.0012 0.6225 0.0089 0.4347 -0.0146 -0.0251 -0.0162 0.0252 -0.0075 -0.0033 ( 48.77%) 0.6984* C 3 s( 38.80%)p 1.57( 61.07%)d 0.00( 0.13%) 0.0002 0.6213 0.0437 0.0032 0.3697 -0.0036 -0.5531 0.0195 -0.4093 -0.0128 -0.0225 -0.0087 0.0243 -0.0121 -0.0050 6. (1.99100) BD ( 1) C 2 - N 7 ( 39.93%) 0.6319* C 2 s( 22.88%)p 3.36( 76.89%)d 0.01( 0.23%) -0.0001 0.4772 -0.0331 -0.0007 -0.4931 -0.0217 -0.7239 -0.0252 0.0169 -0.0195 0.0394 -0.0036 -0.0041 -0.0120 -0.0246 ( 60.07%) 0.7750* N 7 s( 31.13%)p 2.21( 68.77%)d 0.00( 0.10%) 0.0001 0.5579 0.0007 0.0006 0.4678 0.0075 0.6839 0.0067 -0.0299 -0.0032 0.0253 -0.0063 -0.0091 -0.0059 -0.0155 7. (1.97483) BD ( 1) C 2 - H 10 ( 62.81%) 0.7926* C 2 s( 25.31%)p 2.95( 74.56%)d 0.01( 0.13%) 0.0003 -0.5029 -0.0108 0.0012 -0.0940 0.0099 -0.2476 0.0183 0.8215 -0.0138 -0.0008 0.0064 0.0220 0.0022 -0.0277 ( 37.19%) 0.6098* H 10 s(100.00%) -1.0000 -0.0038 8. (1.99670) BD ( 1) C 3 - O 4 ( 30.68%) 0.5539* C 3 s( 27.77%)p 2.59( 71.96%)d 0.01( 0.27%) -0.0002 0.5265 -0.0229 -0.0071 -0.6129 -0.0350 -0.2218 0.0135 0.5403 0.0377 0.0209 -0.0348 -0.0201 0.0234 0.0078 ( 69.32%) 0.8326* O 4 s( 33.34%)p 1.99( 66.32%)d 0.01( 0.34%) 0.0000 0.5773 0.0072 -0.0030 0.5658 0.0006 0.3205 0.0084 -0.4901 0.0004 0.0158 -0.0479 -0.0140 0.0248 0.0091 9. (1.99632) BD ( 1) C 3 - O 6 ( 33.41%) 0.5780* C 3 s( 33.51%)p 1.98( 66.30%)d 0.01( 0.19%) -0.0002 0.5766 -0.0518 -0.0026 0.1721 0.0010 0.7926 0.0568 -0.0435 0.0035 0.0155 0.0080 -0.0055 -0.0336 -0.0209 ( 66.59%) 0.8160* O 6 s( 42.87%)p 1.32( 56.66%)d 0.01( 0.47%) 0.0000 0.6547 -0.0067 -0.0024 -0.1662 -0.0041 -0.7304 -0.0087 0.0733 0.0019 0.0259 -0.0004 -0.0112 -0.0533 -0.0333 10. (1.99505) BD ( 2) C 3 - O 6 ( 24.76%) 0.4976* C 3 s( 0.01%)p99.99( 99.60%)d31.48( 0.38%) 0.0000 -0.0087 0.0067 0.0010 0.6713 -0.0425 -0.0991 0.0051 0.7295 -0.0407 0.0388 0.0056 0.0444 0.0168 -0.0076 ( 75.24%) 0.8674* O 6 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0056 0.0015 0.0012 0.6812 -0.0019 -0.0874 0.0008 0.7238 -0.0015 -0.0427 -0.0069 -0.0473 -0.0146 0.0062 11. (1.98381) BD ( 1) O 4 - H 5 ( 79.44%) 0.8913* O 4 s( 25.80%)p 2.86( 73.86%)d 0.01( 0.34%) 0.0003 -0.5079 0.0049 -0.0051 0.1025 0.0178 0.8493 0.0052 0.0788 -0.0155 0.0155 0.0062 -0.0328 0.0410 0.0179 ( 20.56%) 0.4534* H 5 s(100.00%) -0.9999 -0.0172 12. (1.99241) BD ( 1) N 7 - H 8 ( 70.94%) 0.8422* N 7 s( 24.56%)p 3.07( 75.32%)d 0.01( 0.13%) 0.0001 -0.4955 0.0052 0.0009 0.5885 0.0259 0.0282 0.0160 0.6365 0.0044 0.0016 -0.0263 0.0000 -0.0047 -0.0234 ( 29.06%) 0.5391* H 8 s(100.00%) -1.0000 0.0017 13. (1.99221) BD ( 1) N 7 - H 9 ( 70.97%) 0.8424* N 7 s( 25.49%)p 2.92( 74.39%)d 0.00( 0.12%) 0.0001 -0.5048 0.0077 0.0017 -0.4626 0.0117 0.7272 0.0275 0.0021 -0.0130 0.0276 0.0068 -0.0121 0.0033 0.0157 ( 29.03%) 0.5388* H 9 s(100.00%) -1.0000 -0.0026 14. (1.99073) BD ( 1) C 11 - C 12 ( 50.49%) 0.7106* C 11 s( 27.16%)p 2.68( 72.73%)d 0.00( 0.11%) 0.0001 0.5210 -0.0143 0.0006 0.7990 0.0157 -0.1896 0.0129 0.2294 -0.0045 -0.0129 0.0146 -0.0038 0.0228 -0.0125 ( 49.51%) 0.7036* C 12 s( 28.27%)p 2.53( 71.62%)d 0.00( 0.10%) 0.0002 0.5316 -0.0115 0.0015 -0.8006 -0.0065 0.1723 0.0149 -0.2127 -0.0084 -0.0105 0.0131 -0.0029 0.0240 -0.0132 15. (1.98341) BD ( 1) C 11 - H 16 ( 61.10%) 0.7817* C 11 s( 22.71%)p 3.40( 77.16%)d 0.01( 0.13%) 0.0001 -0.4765 -0.0094 0.0010 0.0192 -0.0035 -0.1893 -0.0147 0.8573 -0.0152 0.0002 -0.0018 0.0121 0.0011 -0.0343 ( 38.90%) 0.6237* H 16 s(100.00%) -1.0000 -0.0017 16. (1.98329) BD ( 1) C 11 - H 17 ( 61.62%) 0.7850* C 11 s( 23.07%)p 3.33( 76.80%)d 0.01( 0.13%) -0.0001 0.4802 0.0096 -0.0008 -0.2666 0.0066 0.7152 0.0048 0.4302 -0.0189 -0.0161 -0.0100 0.0254 -0.0169 -0.0044 ( 38.38%) 0.6195* H 17 s(100.00%) 1.0000 0.0027 17. (1.99100) BD ( 1) C 12 - H 13 ( 61.13%) 0.7818* C 12 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 0.4898 0.0016 -0.0006 0.5283 0.0061 0.6486 -0.0127 -0.2425 0.0073 0.0275 -0.0102 -0.0127 -0.0063 -0.0133 ( 38.87%) 0.6235* H 13 s(100.00%) 1.0000 0.0003 18. (1.99197) BD ( 1) C 12 - H 14 ( 60.82%) 0.7799* C 12 s( 24.02%)p 3.16( 75.85%)d 0.01( 0.13%) 0.0000 0.4901 0.0037 -0.0003 0.0730 0.0179 -0.1071 0.0012 0.8610 -0.0034 -0.0004 0.0046 -0.0074 -0.0004 0.0343 ( 39.18%) 0.6260* H 14 s(100.00%) 1.0000 0.0005 19. (1.99222) BD ( 1) C 12 - H 15 ( 60.74%) 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 0.2689 0.0162 -0.7323 0.0056 -0.3909 0.0060 -0.0152 -0.0083 0.0234 -0.0192 -0.0068 ( 39.26%) 0.6266* H 15 s(100.00%) 1.0000 0.0010 20. (1.99001) BD ( 1) C 18 - H 19 ( 61.56%) 0.7846* C 18 s( 24.22%)p 3.12( 75.66%)d 0.00( 0.12%) 0.0000 0.4922 -0.0003 -0.0006 0.7638 -0.0133 -0.2851 -0.0035 0.3026 0.0133 -0.0173 0.0177 -0.0065 0.0204 -0.0116 ( 38.44%) 0.6200* H 19 s(100.00%) 1.0000 0.0002 21. (1.99081) BD ( 1) C 18 - H 20 ( 60.95%) 0.7807* C 18 s( 23.56%)p 3.24( 76.31%)d 0.01( 0.13%) 0.0000 0.4854 0.0045 -0.0006 -0.2264 0.0027 0.7115 -0.0113 0.4529 0.0202 -0.0136 -0.0079 0.0252 -0.0189 -0.0048 ( 39.05%) 0.6249* H 20 s(100.00%) 1.0000 0.0011 22. (1.99127) BD ( 1) C 18 - H 21 ( 61.37%) 0.7834* C 18 s( 24.19%)p 3.13( 75.68%)d 0.01( 0.12%) 0.0000 -0.4919 -0.0017 0.0006 0.6003 -0.0098 0.6141 -0.0006 -0.1375 -0.0185 -0.0298 0.0058 0.0063 0.0004 0.0165 ( 38.63%) 0.6215* H 21 s(100.00%) -1.0000 -0.0005 23. (1.99921) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (1.99937) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 26. (1.99976) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99976) CR ( 1) O 6 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 28. (1.99965) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99933) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99949) 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 0.0000 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. (1.97930) LP ( 1) O 4 s( 40.75%)p 1.45( 59.15%)d 0.00( 0.10%) -0.0002 0.6384 -0.0031 -0.0018 -0.4546 -0.0012 0.3912 -0.0030 0.4814 0.0009 0.0151 0.0217 -0.0170 -0.0034 -0.0038 33. (1.84962) LP ( 2) O 4 s( 0.05%)p99.99( 99.73%)d 4.46( 0.22%) 0.0000 0.0224 0.0010 0.0007 0.6780 -0.0048 -0.1353 0.0004 0.7206 -0.0035 -0.0106 0.0006 -0.0029 0.0209 -0.0409 34. (1.97704) LP ( 1) O 6 s( 57.00%)p 0.75( 42.93%)d 0.00( 0.07%) -0.0005 0.7550 0.0039 0.0012 0.1252 0.0015 0.6422 0.0058 -0.0344 -0.0001 -0.0092 -0.0009 0.0035 0.0206 0.0127 35. (1.89648) LP ( 2) O 6 s( 0.07%)p99.99( 99.66%)d 3.87( 0.27%) -0.0001 0.0265 0.0012 0.0009 0.6993 -0.0038 -0.2040 0.0020 -0.6826 0.0026 -0.0332 0.0100 0.0338 -0.0184 -0.0052 36. (1.93579) LP ( 1) N 7 s( 18.74%)p 4.33( 81.23%)d 0.00( 0.03%) 0.0001 0.4328 0.0094 0.0019 -0.4679 0.0151 0.0003 -0.0111 0.7695 -0.0304 -0.0020 0.0124 0.0038 -0.0044 -0.0086 37. (0.00404) RY*( 1) C 1 s( 5.04%)p17.04( 85.93%)d 1.79( 9.02%) 0.0000 0.0128 0.2242 0.0042 -0.0236 -0.3914 0.0320 0.6008 0.0138 0.5860 -0.1185 -0.0836 0.1932 -0.1577 -0.0837 38. (0.00323) RY*( 2) C 1 s( 0.16%)p99.99( 95.92%)d24.19( 3.92%) 0.0000 -0.0006 0.0399 -0.0049 0.0006 0.7371 0.0087 0.6240 0.0068 -0.1626 -0.1437 0.0720 0.0329 0.0647 0.0900 39. (0.00273) RY*( 3) C 1 s( 5.79%)p15.64( 90.53%)d 0.64( 3.69%) 0.0000 0.0033 0.2404 0.0090 -0.0024 -0.4593 -0.0054 0.3400 0.0124 -0.7606 0.0235 -0.0736 -0.0278 -0.1252 0.1203 40. (0.00045) RY*( 4) C 1 s( 75.24%)p 0.09( 7.14%)d 0.23( 17.62%) 0.0000 -0.0008 0.8657 0.0547 0.0086 0.1178 0.0073 -0.2383 0.0143 0.0190 -0.0109 0.3662 0.1229 0.1250 -0.1064 41. (0.00032) RY*( 5) C 1 s( 12.26%)p 0.41( 4.99%)d 6.75( 82.76%) 0.0000 -0.0004 0.3482 0.0362 -0.0164 0.1508 0.0022 -0.0596 -0.0242 0.1507 0.0860 -0.5570 -0.6235 -0.2207 0.2691 42. (0.00027) RY*( 6) C 1 s( 1.18%)p 1.16( 1.37%)d82.46( 97.45%) 0.0000 -0.0015 0.1047 0.0294 -0.0108 0.0765 -0.0072 0.0206 0.0144 -0.0836 0.3086 -0.6327 0.3271 0.4510 -0.4106 43. (0.00017) RY*( 7) C 1 s( 0.30%)p 7.71( 2.31%)d99.99( 97.40%) 0.0000 -0.0016 0.0503 -0.0215 -0.0019 0.0112 0.0233 -0.1366 -0.0204 0.0575 -0.0165 -0.1899 0.5388 0.0880 0.7997 44. (0.00011) RY*( 8) C 1 s( 0.04%)p66.35( 2.63%)d99.99( 97.33%) 0.0000 0.0017 0.0051 0.0192 0.0290 -0.1548 0.0101 -0.0359 0.0011 -0.0125 -0.7683 -0.1225 -0.2156 0.5660 0.0350 45. (0.00006) RY*( 9) C 1 s( 6.28%)p 1.47( 9.24%)d13.46( 84.49%) 46. (0.00000) RY*(10) C 1 s( 93.70%)p 0.00( 0.46%)d 0.06( 5.84%) 47. (0.00558) RY*( 1) C 2 s( 0.06%)p99.99( 97.36%)d44.76( 2.58%) 0.0000 -0.0077 0.0106 0.0201 0.0025 -0.4985 0.0088 -0.5927 0.0342 0.6104 -0.0267 0.0156 -0.0974 -0.0527 0.1123 48. (0.00218) RY*( 2) C 2 s( 0.34%)p99.99( 81.61%)d53.80( 18.05%) 0.0000 0.0274 0.0387 -0.0333 -0.0030 0.0665 -0.0131 0.6504 0.0224 0.6229 0.2407 -0.0796 -0.3003 0.0231 0.1599 49. (0.00185) RY*( 3) C 2 s( 17.40%)p 3.44( 59.91%)d 1.30( 22.69%) 0.0000 0.0079 0.4153 -0.0386 -0.0122 0.6734 -0.0228 -0.3578 0.0170 0.1292 -0.1642 -0.2957 -0.3252 -0.0599 0.0557 50. (0.00150) RY*( 4) C 2 s( 41.50%)p 0.65( 26.81%)d 0.76( 31.68%) 0.0000 -0.0097 0.6441 -0.0082 -0.0163 -0.4070 -0.0004 0.0442 0.0092 -0.3166 0.2169 -0.0584 -0.3128 0.4056 0.0638 51. (0.00050) RY*( 5) C 2 s( 27.25%)p 0.21( 5.68%)d 2.46( 67.07%) 0.0000 0.0125 0.5193 0.0509 -0.0187 -0.0263 -0.0490 0.1963 -0.0079 0.1216 -0.4594 0.3754 0.4213 -0.2021 0.3169 52. (0.00031) RY*( 6) C 2 s( 5.97%)p 1.38( 8.23%)d14.37( 85.79%) 0.0000 0.0002 0.2302 0.0821 0.0064 0.2145 0.0286 -0.1801 0.0041 0.0552 0.7842 0.3244 0.2882 -0.2278 -0.0533 53. (0.00025) RY*( 7) C 2 s( 4.78%)p 2.12( 10.11%)d17.81( 85.11%) 0.0000 -0.0026 0.2093 0.0631 0.0280 -0.2676 0.0023 0.1438 -0.0026 -0.0896 -0.0312 -0.2882 -0.1449 -0.7545 -0.4204 54. (0.00011) RY*( 8) C 2 s( 8.36%)p 0.87( 7.29%)d10.08( 84.35%) 0.0000 0.0088 0.1806 0.2257 0.0125 0.0098 -0.0136 0.0526 -0.0196 0.2633 -0.0239 -0.4482 0.5437 0.3682 -0.4591 55. (0.00009) RY*( 9) C 2 s( 2.98%)p 0.98( 2.92%)d31.56( 94.10%) 56. (0.00001) RY*(10) C 2 s( 91.36%)p 0.01( 0.69%)d 0.09( 7.95%) 57. (0.01922) RY*( 1) C 3 s( 19.98%)p 4.00( 79.83%)d 0.01( 0.19%) 0.0000 0.0477 0.4398 -0.0639 -0.0011 -0.1934 0.0583 -0.8699 0.0011 0.0278 -0.0207 -0.0193 0.0284 0.0166 0.0078 58. (0.01131) RY*( 2) C 3 s( 7.28%)p10.67( 77.64%)d 2.07( 15.09%) 0.0000 0.0261 0.2680 -0.0167 -0.0519 0.6109 0.0135 -0.0080 0.0476 -0.6308 -0.2415 0.0944 0.2495 -0.1412 -0.0381 59. (0.00360) RY*( 3) C 3 s( 3.62%)p 4.29( 15.56%)d22.31( 80.82%) 0.0000 -0.0092 0.1675 0.0900 -0.0555 -0.3069 0.0190 0.1546 -0.0469 -0.1785 0.3700 0.0650 0.6104 0.3692 -0.3977 60. (0.00281) RY*( 4) C 3 s( 4.52%)p 5.23( 23.62%)d15.91( 71.87%) 0.0000 -0.0158 0.1289 0.1682 -0.0248 -0.4384 0.0158 0.1733 0.0207 0.1123 -0.6099 0.1040 0.4009 -0.3895 0.1529 61. (0.00246) RY*( 5) C 3 s( 12.51%)p 3.90( 48.85%)d 3.09( 38.63%) 0.0000 -0.0084 0.3536 0.0047 -0.0182 -0.4072 0.0222 0.2446 -0.0228 -0.5114 0.2281 -0.1823 -0.3313 -0.0358 0.4359 62. (0.00172) RY*( 6) C 3 s( 32.88%)p 0.85( 27.97%)d 1.19( 39.15%) 0.0000 -0.0006 0.5624 0.1117 0.0239 0.2442 0.0439 0.2578 0.0208 0.3882 -0.2493 -0.2683 -0.0504 0.4944 0.1019 63. (0.00069) RY*( 7) C 3 s( 29.60%)p 0.14( 4.11%)d 2.24( 66.28%) 0.0000 -0.0088 0.3999 0.3688 -0.0095 0.0309 -0.0134 0.1368 0.0252 0.1433 0.1929 0.2701 -0.3517 -0.4264 -0.4972 64. (0.00012) RY*( 8) C 3 s( 76.21%)p 0.07( 5.37%)d 0.24( 18.42%) 0.0000 0.0151 -0.1781 0.8545 0.0015 0.1463 0.0014 -0.1794 -0.0063 -0.0082 0.1830 -0.0446 0.1380 0.0459 0.3571 65. (0.00007) RY*( 9) C 3 s( 12.94%)p 1.39( 17.99%)d 5.34( 69.07%) 66. (0.00001) RY*(10) C 3 s( 0.36%)p 0.38( 0.14%)d99.99( 99.50%) 67. (0.00147) RY*( 1) O 4 s( 8.91%)p 8.82( 78.62%)d 1.40( 12.47%) 0.0000 -0.0096 0.2200 0.2015 -0.0209 -0.5988 -0.0054 0.6231 0.0126 0.1968 0.0028 -0.2520 -0.0653 0.2273 0.0723 68. (0.00089) RY*( 2) O 4 s( 3.78%)p23.86( 90.11%)d 1.62( 6.11%) 0.0000 -0.0030 0.1886 0.0469 -0.0029 0.4893 -0.0055 0.0375 0.0135 0.8124 0.1033 -0.1022 0.0933 0.1325 0.1172 69. (0.00067) RY*( 3) O 4 s( 59.00%)p 0.37( 22.01%)d 0.32( 18.99%) 0.0000 0.0044 0.7680 -0.0125 -0.0186 0.0184 -0.0217 -0.3926 0.0110 -0.2542 -0.1062 -0.1934 -0.0590 0.3201 0.1879 70. (0.00014) RY*( 4) O 4 s( 10.43%)p 8.08( 84.34%)d 0.50( 5.23%) 0.0000 0.0116 0.2566 -0.1958 -0.0009 0.5181 -0.0095 0.6707 -0.0009 -0.3535 -0.1476 0.1451 0.0806 -0.0539 -0.0080 71. (0.00007) RY*( 5) O 4 s( 19.19%)p 0.98( 18.84%)d 3.23( 61.97%) 72. (0.00003) RY*( 6) O 4 s( 9.17%)p 0.17( 1.57%)d 9.74( 89.26%) 73. (0.00001) RY*( 7) O 4 s( 73.77%)p 0.03( 1.86%)d 0.33( 24.37%) 74. (0.00000) RY*( 8) O 4 s( 1.76%)p 1.52( 2.68%)d54.40( 95.57%) 75. (0.00001) RY*( 9) O 4 s( 10.84%)p 0.02( 0.26%)d 8.20( 88.90%) 76. (0.00001) RY*(10) O 4 s( 3.21%)p 0.21( 0.67%)d29.97( 96.12%) 77. (0.00281) RY*( 1) H 5 s(100.00%) -0.0172 0.9999 78. (0.00233) RY*( 1) O 6 s( 3.27%)p27.91( 91.26%)d 1.67( 5.47%) 0.0000 0.0053 0.1434 -0.1100 0.0086 0.7059 -0.0149 -0.1967 -0.0075 -0.6126 0.0788 -0.0389 -0.0863 0.1827 0.0787 79. (0.00056) RY*( 2) O 6 s( 45.37%)p 0.96( 43.34%)d 0.25( 11.29%) 0.0000 0.0084 0.6733 -0.0186 -0.0153 -0.4710 -0.0236 0.2112 0.0004 -0.4077 -0.2253 0.0668 0.0125 0.2342 0.0515 80. (0.00045) RY*( 3) O 6 s( 30.47%)p 1.94( 59.25%)d 0.34( 10.28%) 0.0000 0.0068 0.5517 -0.0166 -0.0049 0.4411 -0.0213 0.1403 0.0117 0.6145 -0.0643 0.0872 0.1755 0.0941 0.2266 81. (0.00016) RY*( 4) O 6 s( 35.70%)p 0.36( 12.71%)d 1.45( 51.60%) 0.0000 -0.0164 0.2409 0.5465 0.0049 0.1597 0.0418 0.2820 0.0003 -0.1424 0.2044 0.1100 -0.0421 -0.5799 -0.3522 82. (0.00010) RY*( 5) O 6 s( 17.44%)p 3.36( 58.58%)d 1.38( 23.98%) 83. (0.00003) RY*( 6) O 6 s( 8.38%)p 0.95( 7.94%)d 9.98( 83.67%) 84. (0.00001) RY*( 7) O 6 s( 0.92%)p 0.92( 0.85%)d99.99( 98.22%) 85. (0.00000) RY*( 8) O 6 s( 13.23%)p 0.40( 5.27%)d 6.16( 81.50%) 86. (0.00001) RY*( 9) O 6 s( 45.01%)p 0.43( 19.41%)d 0.79( 35.58%) 87. (0.00000) RY*(10) O 6 s( 0.26%)p10.12( 2.59%)d99.99( 97.15%) 88. (0.00275) RY*( 1) N 7 s( 8.10%)p10.93( 88.52%)d 0.42( 3.38%) 0.0000 -0.0102 0.2819 -0.0381 0.0193 -0.0502 -0.0137 -0.0872 -0.0206 -0.9349 0.0489 -0.0969 -0.1454 -0.0259 0.0122 89. (0.00170) RY*( 2) N 7 s( 1.60%)p54.46( 87.41%)d 6.85( 10.99%) 0.0000 -0.0036 0.1243 -0.0242 0.0010 0.7894 -0.0048 -0.4989 -0.0188 0.0402 0.1525 0.0774 -0.0303 0.2818 0.0180 90. (0.00050) RY*( 3) N 7 s( 41.30%)p 1.37( 56.45%)d 0.05( 2.25%) 0.0000 -0.0130 0.6354 -0.0954 0.0002 -0.4381 0.0179 -0.5496 0.0098 0.2649 0.0651 -0.0146 0.0745 -0.0903 -0.0661 91. (0.00021) RY*( 4) N 7 s( 25.58%)p 1.25( 32.00%)d 1.66( 42.42%) 0.0000 0.0090 0.5008 0.0696 -0.0011 0.1872 -0.0343 0.5230 -0.0126 0.1004 0.3471 0.3922 -0.2137 -0.1286 -0.2962 92. (0.00003) RY*( 5) N 7 s( 9.57%)p 1.56( 14.94%)d 7.89( 75.49%) 93. (0.00004) RY*( 6) N 7 s( 4.35%)p 2.25( 9.81%)d19.73( 85.84%) 94. (0.00001) RY*( 7) N 7 s( 7.08%)p 0.56( 3.94%)d12.56( 88.97%) 95. (0.00001) RY*( 8) N 7 s( 0.01%)p99.99( 3.30%)d99.99( 96.69%) 96. (0.00001) RY*( 9) N 7 s( 10.98%)p 0.28( 3.11%)d 7.82( 85.91%) 97. (0.00000) RY*(10) N 7 s( 91.50%)p 0.01( 0.81%)d 0.08( 7.69%) 98. (0.00089) RY*( 1) H 8 s(100.00%) 0.0017 1.0000 99. (0.00107) RY*( 1) H 9 s(100.00%) -0.0026 1.0000 100. (0.00143) RY*( 1) H 10 s(100.00%) -0.0038 1.0000 101. (0.00497) RY*( 1) C 11 s( 0.38%)p99.99( 93.49%)d16.06( 6.13%) 0.0000 -0.0049 0.0614 0.0047 0.0082 0.0817 -0.0082 -0.2321 -0.0332 -0.9344 -0.0527 -0.0276 0.1644 -0.0566 -0.1660 102. (0.00316) RY*( 2) C 11 s( 4.21%)p22.11( 93.20%)d 0.61( 2.58%) 0.0000 -0.0055 0.2050 0.0103 -0.0015 0.9054 -0.0060 -0.2875 0.0003 0.1720 -0.0228 -0.0595 -0.0138 -0.1466 0.0091 103. (0.00111) RY*( 3) C 11 s( 2.93%)p26.40( 77.49%)d 6.67( 19.57%) 0.0000 0.0157 0.1705 0.0042 0.0137 -0.3673 -0.0081 -0.7794 0.0028 0.1797 -0.3608 -0.0190 -0.0198 -0.2173 0.1327 104. (0.00053) RY*( 4) C 11 s( 85.87%)p 0.09( 7.47%)d 0.08( 6.66%) 0.0000 0.0003 0.9251 0.0538 0.0021 -0.1054 -0.0157 0.2474 0.0143 -0.0438 -0.0051 0.2349 -0.0617 0.0269 0.0831 105. (0.00017) RY*( 5) C 11 s( 5.38%)p 0.93( 5.02%)d16.64( 89.59%) 0.0000 0.0039 0.1987 0.1197 0.0032 -0.0646 0.0195 -0.2015 -0.0099 0.0703 0.1798 -0.5769 -0.1985 0.5631 -0.4174 106. (0.00011) RY*( 6) C 11 s( 1.00%)p13.32( 13.36%)d85.38( 85.64%) 0.0000 0.0057 -0.0092 0.0996 0.0156 -0.0724 0.0275 -0.3549 0.0017 0.0374 0.8294 0.4064 0.0460 -0.0147 -0.0317 107. (0.00011) RY*( 7) C 11 s( 1.73%)p 1.98( 3.41%)d54.94( 94.86%) 0.0000 0.0005 0.1140 -0.0653 0.0359 -0.1188 -0.0056 0.1340 0.0053 -0.0272 0.3479 -0.6028 -0.0710 -0.6706 0.0967 108. (0.00001) RY*( 8) C 11 s( 1.14%)p 3.12( 3.55%)d83.67( 95.31%) 109. (0.00000) RY*( 9) C 11 s( 97.33%)p 0.00( 0.41%)d 0.02( 2.26%) 110. (0.00000) RY*(10) C 11 s( 0.01%)p 1.00( 3.08%)d31.46( 96.91%) 111. (0.00251) RY*( 1) C 12 s( 2.93%)p30.69( 89.94%)d 2.43( 7.13%) 0.0000 -0.0109 0.1706 0.0096 0.0101 0.4399 0.0220 0.8241 -0.0063 -0.1615 -0.2412 0.0298 -0.0030 -0.0923 0.0607 112. (0.00181) RY*( 2) C 12 s( 0.06%)p99.99( 86.09%)d99.99( 13.85%) 0.0000 -0.0013 0.0245 0.0028 0.0053 0.1833 -0.0056 -0.2670 -0.0192 -0.8692 0.0999 0.2327 -0.1311 0.0313 0.2371 113. (0.00036) RY*( 3) C 12 s( 18.66%)p 4.14( 77.26%)d 0.22( 4.09%) 0.0000 -0.0098 0.4315 -0.0167 -0.0283 0.7481 0.0018 -0.3732 -0.0050 0.2700 0.1752 -0.0692 0.0377 0.0452 -0.0440 114. (0.00017) RY*( 4) C 12 s( 59.36%)p 0.32( 19.00%)d 0.36( 21.65%) 0.0000 0.0066 0.7542 0.1571 0.0086 -0.3924 -0.0121 0.1366 0.0082 -0.1306 0.1842 0.0197 -0.0053 0.3480 -0.2470 115. (0.00000) RY*( 5) C 12 s( 98.81%)p 0.01( 0.71%)d 0.00( 0.48%) 116. (0.00001) RY*( 6) C 12 s( 6.06%)p 1.49( 9.06%)d14.00( 84.88%) 117. (0.00000) RY*( 7) C 12 s( 0.01%)p99.99( 6.46%)d99.99( 93.53%) 118. (0.00000) RY*( 8) C 12 s( 0.01%)p99.99( 1.89%)d99.99( 98.10%) 119. (0.00001) RY*( 9) C 12 s( 10.01%)p 0.33( 3.27%)d 8.66( 86.72%) 120. (0.00000) RY*(10) C 12 s( 4.10%)p 1.66( 6.80%)d21.74( 89.10%) 121. (0.00064) RY*( 1) H 13 s(100.00%) -0.0003 1.0000 122. (0.00080) RY*( 1) H 14 s(100.00%) -0.0005 1.0000 123. (0.00092) RY*( 1) H 15 s(100.00%) -0.0010 1.0000 124. (0.00126) RY*( 1) H 16 s(100.00%) -0.0017 1.0000 125. (0.00159) RY*( 1) H 17 s(100.00%) -0.0027 1.0000 126. (0.00304) RY*( 1) C 18 s( 0.02%)p99.99( 94.84%)d99.99( 5.14%) 0.0000 -0.0009 0.0136 -0.0028 0.0220 0.8680 0.0073 0.4150 0.0033 0.1491 0.1236 -0.1503 -0.0963 -0.0333 -0.0562 127. (0.00257) RY*( 2) C 18 s( 7.42%)p11.70( 86.75%)d 0.79( 5.83%) 0.0000 -0.0137 0.2720 0.0006 0.0096 0.3827 -0.0158 -0.8354 -0.0031 0.1512 -0.0474 -0.1053 0.1942 -0.0364 0.0769 128. (0.00061) RY*( 3) C 18 s( 41.19%)p 1.25( 51.44%)d 0.18( 7.37%) 0.0000 -0.0101 0.6415 0.0173 -0.0018 -0.2075 0.0100 0.1629 -0.0186 0.6666 0.0231 0.1226 -0.2360 0.0442 0.0223 129. (0.00024) RY*( 4) C 18 s( 43.05%)p 1.18( 50.71%)d 0.14( 6.23%) 0.0000 0.0154 0.6502 0.0870 -0.0041 0.0713 0.0008 0.0843 0.0212 -0.7032 0.0314 0.0612 -0.1617 0.0321 0.1744 130. (0.00007) RY*( 5) C 18 s( 2.44%)p 2.43( 5.92%)d37.55( 91.64%) 131. (0.00000) RY*( 6) C 18 s( 0.32%)p 4.51( 1.46%)d99.99( 98.22%) 132. (0.00001) RY*( 7) C 18 s( 10.20%)p 0.66( 6.76%)d 8.14( 83.04%) 133. (0.00000) RY*( 8) C 18 s( 93.45%)p 0.01( 0.60%)d 0.06( 5.94%) 134. (0.00001) RY*( 9) C 18 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 135. (0.00001) RY*(10) C 18 s( 1.95%)p 0.98( 1.90%)d49.42( 96.16%) 136. (0.00066) RY*( 1) H 19 s(100.00%) -0.0002 1.0000 137. (0.00091) RY*( 1) H 20 s(100.00%) -0.0011 1.0000 138. (0.00099) RY*( 1) H 21 s(100.00%) -0.0005 1.0000 139. (0.00190) RY*( 1) H 22 s(100.00%) -0.0038 1.0000 140. (0.02086) BD*( 1) C 1 - C 2 ( 51.69%) 0.7189* C 1 s( 25.00%)p 3.00( 74.88%)d 0.01( 0.13%) 0.0004 0.5000 -0.0045 0.0006 -0.7803 0.0040 0.1733 -0.0128 -0.3306 -0.0193 -0.0112 0.0206 -0.0042 0.0241 -0.0101 ( 48.31%) -0.6951* C 2 s( 28.22%)p 2.54( 71.68%)d 0.00( 0.10%) 0.0000 0.5313 0.0024 0.0016 0.7484 0.0001 -0.1510 -0.0090 0.3650 -0.0225 -0.0071 0.0230 -0.0027 0.0194 -0.0026 141. (0.01681) BD*( 1) C 1 - C 11 ( 48.59%) 0.6971* C 1 s( 27.20%)p 2.67( 72.69%)d 0.00( 0.11%) -0.0001 -0.5215 0.0062 -0.0007 -0.5353 -0.0030 -0.6497 0.0036 0.1346 0.0112 -0.0266 0.0060 0.0070 0.0069 0.0150 ( 51.41%) -0.7170* C 11 s( 27.07%)p 2.69( 72.81%)d 0.00( 0.11%) -0.0003 -0.5203 0.0081 -0.0014 0.5370 0.0020 0.6440 0.0074 -0.1581 0.0060 -0.0274 0.0069 0.0082 0.0050 0.0151 142. (0.01392) BD*( 1) C 1 - C 18 ( 49.09%) 0.7006* C 1 s( 26.04%)p 2.84( 73.85%)d 0.00( 0.11%) 0.0000 -0.5102 0.0086 -0.0003 0.0681 -0.0083 0.1795 0.0158 -0.8374 -0.0086 -0.0014 0.0065 0.0113 0.0006 -0.0308 ( 50.91%) -0.7135* C 18 s( 27.98%)p 2.57( 71.91%)d 0.00( 0.11%) -0.0003 -0.5289 0.0077 -0.0021 -0.0556 -0.0071 -0.1834 0.0094 0.8259 0.0106 -0.0005 0.0030 0.0125 0.0010 -0.0301 143. (0.01748) BD*( 1) C 1 - H 22 ( 38.06%) 0.6169* C 1 s( 21.78%)p 3.58( 78.08%)d 0.01( 0.14%) 0.0002 -0.4664 -0.0160 0.0014 -0.3128 -0.0007 0.7164 -0.0144 0.4115 -0.0120 0.0169 0.0099 -0.0257 0.0174 0.0055 ( 61.94%) -0.7870* H 22 s(100.00%) -1.0000 -0.0038 144. (0.06616) BD*( 1) C 2 - C 3 ( 48.77%) 0.6984* C 2 s( 23.59%)p 3.23( 76.25%)d 0.01( 0.16%) 0.0001 -0.4857 -0.0063 -0.0004 0.4310 0.0012 -0.6225 -0.0089 -0.4347 0.0146 0.0251 0.0162 -0.0252 0.0075 0.0033 ( 51.23%) -0.7157* C 3 s( 38.80%)p 1.57( 61.07%)d 0.00( 0.13%) -0.0002 -0.6213 -0.0437 -0.0032 -0.3697 0.0036 0.5531 -0.0195 0.4093 0.0128 0.0225 0.0087 -0.0243 0.0121 0.0050 145. (0.01169) BD*( 1) C 2 - N 7 ( 60.07%) 0.7750* C 2 s( 22.88%)p 3.36( 76.89%)d 0.01( 0.23%) -0.0001 0.4772 -0.0331 -0.0007 -0.4931 -0.0217 -0.7239 -0.0252 0.0169 -0.0195 0.0394 -0.0036 -0.0041 -0.0120 -0.0246 ( 39.93%) -0.6319* N 7 s( 31.13%)p 2.21( 68.77%)d 0.00( 0.10%) 0.0001 0.5579 0.0007 0.0006 0.4678 0.0075 0.6839 0.0067 -0.0299 -0.0032 0.0253 -0.0063 -0.0091 -0.0059 -0.0155 146. (0.01938) BD*( 1) C 2 - H 10 ( 37.19%) 0.6098* C 2 s( 25.31%)p 2.95( 74.56%)d 0.01( 0.13%) -0.0003 0.5029 0.0108 -0.0012 0.0940 -0.0099 0.2476 -0.0183 -0.8215 0.0138 0.0008 -0.0064 -0.0220 -0.0022 0.0277 ( 62.81%) -0.7926* H 10 s(100.00%) 1.0000 0.0038 147. (0.06956) BD*( 1) C 3 - O 4 ( 69.32%) 0.8326* C 3 s( 27.77%)p 2.59( 71.96%)d 0.01( 0.27%) -0.0002 0.5265 -0.0229 -0.0071 -0.6129 -0.0350 -0.2218 0.0135 0.5403 0.0377 0.0209 -0.0348 -0.0201 0.0234 0.0078 ( 30.68%) -0.5539* O 4 s( 33.34%)p 1.99( 66.32%)d 0.01( 0.34%) 0.0000 0.5773 0.0072 -0.0030 0.5658 0.0006 0.3205 0.0084 -0.4901 0.0004 0.0158 -0.0479 -0.0140 0.0248 0.0091 148. (0.01685) BD*( 1) C 3 - O 6 ( 66.59%) 0.8160* C 3 s( 33.51%)p 1.98( 66.30%)d 0.01( 0.19%) -0.0002 0.5766 -0.0518 -0.0026 0.1721 0.0010 0.7926 0.0568 -0.0435 0.0035 0.0155 0.0080 -0.0055 -0.0336 -0.0209 ( 33.41%) -0.5780* O 6 s( 42.87%)p 1.32( 56.66%)d 0.01( 0.47%) 0.0000 0.6547 -0.0067 -0.0024 -0.1662 -0.0041 -0.7304 -0.0087 0.0733 0.0019 0.0259 -0.0004 -0.0112 -0.0533 -0.0333 149. (0.16678) BD*( 2) C 3 - O 6 ( 75.24%) 0.8674* C 3 s( 0.01%)p99.99( 99.60%)d31.48( 0.38%) 0.0000 -0.0087 0.0067 0.0010 0.6713 -0.0425 -0.0991 0.0051 0.7295 -0.0407 0.0388 0.0056 0.0444 0.0168 -0.0076 ( 24.76%) -0.4976* O 6 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0056 0.0015 0.0012 0.6812 -0.0019 -0.0874 0.0008 0.7238 -0.0015 -0.0427 -0.0069 -0.0473 -0.0146 0.0062 150. (0.04183) BD*( 1) O 4 - H 5 ( 20.56%) 0.4534* O 4 s( 25.80%)p 2.86( 73.86%)d 0.01( 0.34%) -0.0003 0.5079 -0.0049 0.0051 -0.1025 -0.0178 -0.8493 -0.0052 -0.0788 0.0155 -0.0155 -0.0062 0.0328 -0.0410 -0.0179 ( 79.44%) -0.8913* H 5 s(100.00%) 0.9999 0.0172 151. (0.00368) BD*( 1) N 7 - H 8 ( 29.06%) 0.5391* N 7 s( 24.56%)p 3.07( 75.32%)d 0.01( 0.13%) -0.0001 0.4955 -0.0052 -0.0009 -0.5885 -0.0259 -0.0282 -0.0160 -0.6365 -0.0044 -0.0016 0.0263 0.0000 0.0047 0.0234 ( 70.94%) -0.8422* H 8 s(100.00%) 1.0000 -0.0017 152. (0.00662) BD*( 1) N 7 - H 9 ( 29.03%) 0.5388* N 7 s( 25.49%)p 2.92( 74.39%)d 0.00( 0.12%) -0.0001 0.5048 -0.0077 -0.0017 0.4626 -0.0117 -0.7272 -0.0275 -0.0021 0.0130 -0.0276 -0.0068 0.0121 -0.0033 -0.0157 ( 70.97%) -0.8424* H 9 s(100.00%) 1.0000 0.0026 153. (0.00610) BD*( 1) C 11 - C 12 ( 49.51%) 0.7036* C 11 s( 27.16%)p 2.68( 72.73%)d 0.00( 0.11%) -0.0001 -0.5210 0.0143 -0.0006 -0.7990 -0.0157 0.1896 -0.0129 -0.2294 0.0045 0.0129 -0.0146 0.0038 -0.0228 0.0125 ( 50.49%) -0.7106* C 12 s( 28.27%)p 2.53( 71.62%)d 0.00( 0.10%) -0.0002 -0.5316 0.0115 -0.0015 0.8006 0.0065 -0.1723 -0.0149 0.2127 0.0084 0.0105 -0.0131 0.0029 -0.0240 0.0132 154. (0.01013) BD*( 1) C 11 - H 16 ( 38.90%) 0.6237* C 11 s( 22.71%)p 3.40( 77.16%)d 0.01( 0.13%) -0.0001 0.4765 0.0094 -0.0010 -0.0192 0.0035 0.1893 0.0147 -0.8573 0.0152 -0.0002 0.0018 -0.0121 -0.0011 0.0343 ( 61.10%) -0.7817* H 16 s(100.00%) 1.0000 0.0017 155. (0.01335) BD*( 1) C 11 - H 17 ( 38.38%) 0.6195* C 11 s( 23.07%)p 3.33( 76.80%)d 0.01( 0.13%) 0.0001 -0.4802 -0.0096 0.0008 0.2666 -0.0066 -0.7152 -0.0048 -0.4302 0.0189 0.0161 0.0100 -0.0254 0.0169 0.0044 ( 61.62%) -0.7850* H 17 s(100.00%) -1.0000 -0.0027 156. (0.00370) BD*( 1) C 12 - H 13 ( 38.87%) 0.6235* C 12 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 -0.4898 -0.0016 0.0006 -0.5283 -0.0061 -0.6486 0.0127 0.2425 -0.0073 -0.0275 0.0102 0.0127 0.0063 0.0133 ( 61.13%) -0.7818* H 13 s(100.00%) -1.0000 -0.0003 157. (0.00624) BD*( 1) C 12 - H 14 ( 39.18%) 0.6260* C 12 s( 24.02%)p 3.16( 75.85%)d 0.01( 0.13%) 0.0000 -0.4901 -0.0037 0.0003 -0.0730 -0.0179 0.1071 -0.0012 -0.8610 0.0034 0.0004 -0.0046 0.0074 0.0004 -0.0343 ( 60.82%) -0.7799* H 14 s(100.00%) -1.0000 -0.0005 158. (0.00654) BD*( 1) C 12 - H 15 ( 39.26%) 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 -0.2689 -0.0162 0.7323 -0.0056 0.3909 -0.0060 0.0152 0.0083 -0.0234 0.0192 0.0068 ( 60.74%) -0.7793* H 15 s(100.00%) -1.0000 -0.0010 159. (0.00475) BD*( 1) C 18 - H 19 ( 38.44%) 0.6200* C 18 s( 24.22%)p 3.12( 75.66%)d 0.00( 0.12%) 0.0000 -0.4922 0.0003 0.0006 -0.7638 0.0133 0.2851 0.0035 -0.3026 -0.0133 0.0173 -0.0177 0.0065 -0.0204 0.0116 ( 61.56%) -0.7846* H 19 s(100.00%) -1.0000 -0.0002 160. (0.00691) BD*( 1) C 18 - H 20 ( 39.05%) 0.6249* C 18 s( 23.56%)p 3.24( 76.31%)d 0.01( 0.13%) 0.0000 -0.4854 -0.0045 0.0006 0.2264 -0.0027 -0.7115 0.0113 -0.4529 -0.0202 0.0136 0.0079 -0.0252 0.0189 0.0048 ( 60.95%) -0.7807* H 20 s(100.00%) -1.0000 -0.0011 161. (0.00468) BD*( 1) C 18 - H 21 ( 38.63%) 0.6215* C 18 s( 24.19%)p 3.13( 75.68%)d 0.01( 0.12%) 0.0000 0.4919 0.0017 -0.0006 -0.6003 0.0098 -0.6141 0.0006 0.1375 0.0185 0.0298 -0.0058 -0.0063 -0.0004 -0.0165 ( 61.37%) -0.7834* H 21 s(100.00%) 1.0000 0.0005 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 ======================================================================================== 4. BD ( 1) C 1 - H 22 118.5 293.7 117.5 294.1 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 60.1 122.9 61.2 124.4 1.7 123.1 304.5 3.5 6. BD ( 1) C 2 - N 7 87.4 235.0 90.2 235.5 2.8 -- -- -- 7. BD ( 1) C 2 - H 10 159.4 67.1 163.2 69.9 3.9 -- -- -- 8. BD ( 1) C 3 - O 4 51.6 205.0 49.7 197.8 5.9 126.8 30.1 4.4 9. BD ( 1) C 3 - O 6 94.7 77.0 92.6 78.5 2.5 -- -- -- 10. BD ( 2) C 3 - O 6 94.7 77.0 137.3 171.5 89.6 136.5 172.7 89.5 11. BD ( 1) O 4 - H 5 100.7 268.5 94.2 262.0 9.2 -- -- -- 12. BD ( 1) N 7 - H 8 141.2 182.4 136.1 184.1 5.2 -- -- -- 13. BD ( 1) N 7 - H 9 93.2 304.1 89.3 300.9 5.1 -- -- -- 15. BD ( 1) C 11 - H 16 167.2 97.3 166.3 94.4 1.1 -- -- -- 16. BD ( 1) C 11 - H 17 61.1 111.0 61.7 109.9 1.2 -- -- -- 21. BD ( 1) C 18 - H 20 58.3 107.3 57.2 107.7 1.1 -- -- -- 32. LP ( 1) O 4 -- -- 51.1 139.6 -- -- -- -- 33. LP ( 2) O 4 -- -- 43.8 348.7 -- -- -- -- 34. LP ( 1) O 6 -- -- 93.0 78.9 -- -- -- -- 35. LP ( 2) O 6 -- -- 133.2 343.8 -- -- -- -- 36. LP ( 1) N 7 -- -- 31.5 181.4 -- -- -- -- 149. BD*( 2) C 3 - O 6 94.7 77.0 137.3 171.5 89.6 136.5 172.7 89.5 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) C 3 0.73 1.79 0.032 1. BD ( 1) C 1 - C 2 / 61. RY*( 5) C 3 0.64 2.49 0.036 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) N 7 0.55 2.02 0.030 1. BD ( 1) C 1 - C 2 / 89. RY*( 2) N 7 0.76 2.18 0.037 1. BD ( 1) C 1 - C 2 /102. RY*( 2) C 11 1.57 1.84 0.048 1. BD ( 1) C 1 - C 2 /126. RY*( 1) C 18 0.70 1.87 0.033 1. BD ( 1) C 1 - C 2 /127. RY*( 2) C 18 0.51 1.89 0.028 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 1 - C 11 0.93 1.44 0.033 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 1 - C 18 0.74 1.43 0.029 1. BD ( 1) C 1 - C 2 /144. BD*( 1) C 2 - C 3 0.94 1.40 0.033 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 2 - H 10 0.78 1.52 0.031 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 3 - O 4 0.75 1.44 0.030 1. BD ( 1) C 1 - C 2 /149. BD*( 2) C 3 - O 6 4.75 0.99 0.063 1. BD ( 1) C 1 - C 2 /151. BD*( 1) N 7 - H 8 2.04 1.55 0.050 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 11 - C 12 2.32 1.46 0.052 1. BD ( 1) C 1 - C 2 /159. BD*( 1) C 18 - H 19 1.94 1.52 0.049 2. BD ( 1) C 1 - C 11 / 47. RY*( 1) C 2 1.18 2.12 0.045 2. BD ( 1) C 1 - C 11 /111. RY*( 1) C 12 1.39 1.89 0.046 2. BD ( 1) C 1 - C 11 /126. RY*( 1) C 18 1.14 1.86 0.041 2. BD ( 1) C 1 - C 11 /140. BD*( 1) C 1 - C 2 0.79 1.40 0.030 2. BD ( 1) C 1 - C 11 /142. BD*( 1) C 1 - C 18 1.12 1.42 0.036 2. BD ( 1) C 1 - C 11 /143. BD*( 1) C 1 - H 22 0.88 1.50 0.032 2. BD ( 1) C 1 - C 11 /145. BD*( 1) C 2 - N 7 2.89 1.38 0.056 2. BD ( 1) C 1 - C 11 /153. BD*( 1) C 11 - C 12 0.77 1.45 0.030 2. BD ( 1) C 1 - C 11 /154. BD*( 1) C 11 - H 16 0.50 1.51 0.025 2. BD ( 1) C 1 - C 11 /155. BD*( 1) C 11 - H 17 0.61 1.52 0.027 2. BD ( 1) C 1 - C 11 /156. BD*( 1) C 12 - H 13 1.63 1.51 0.044 2. BD ( 1) C 1 - C 11 /161. BD*( 1) C 18 - H 21 2.04 1.51 0.050 3. BD ( 1) C 1 - C 18 / 47. RY*( 1) C 2 1.42 2.12 0.049 3. BD ( 1) C 1 - C 18 /101. RY*( 1) C 11 2.01 2.03 0.057 3. BD ( 1) C 1 - C 18 /140. BD*( 1) C 1 - C 2 0.73 1.41 0.029 3. BD ( 1) C 1 - C 18 /141. BD*( 1) C 1 - C 11 1.11 1.44 0.036 3. BD ( 1) C 1 - C 18 /143. BD*( 1) C 1 - H 22 0.76 1.50 0.030 3. BD ( 1) C 1 - C 18 /146. BD*( 1) C 2 - H 10 2.05 1.52 0.050 3. BD ( 1) C 1 - C 18 /154. BD*( 1) C 11 - H 16 1.93 1.51 0.048 3. BD ( 1) C 1 - C 18 /159. BD*( 1) C 18 - H 19 0.75 1.52 0.030 3. BD ( 1) C 1 - C 18 /161. BD*( 1) C 18 - H 21 0.60 1.52 0.027 4. BD ( 1) C 1 - H 22 / 48. RY*( 2) C 2 0.59 1.94 0.030 4. BD ( 1) C 1 - H 22 /101. RY*( 1) C 11 0.83 1.90 0.036 4. BD ( 1) C 1 - H 22 /127. RY*( 2) C 18 0.78 1.76 0.033 4. BD ( 1) C 1 - H 22 /144. BD*( 1) C 2 - C 3 4.56 1.26 0.068 4. BD ( 1) C 1 - H 22 /145. BD*( 1) C 2 - N 7 0.67 1.25 0.026 4. BD ( 1) C 1 - H 22 /155. BD*( 1) C 11 - H 17 3.71 1.39 0.064 4. BD ( 1) C 1 - H 22 /160. BD*( 1) C 18 - H 20 3.83 1.37 0.065 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 1.17 2.26 0.046 5. BD ( 1) C 2 - C 3 / 39. RY*( 3) C 1 0.63 1.96 0.031 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) O 4 1.52 2.62 0.056 5. BD ( 1) C 2 - C 3 / 78. RY*( 1) O 6 2.69 2.52 0.074 5. BD ( 1) C 2 - C 3 / 88. RY*( 1) N 7 0.81 2.09 0.037 5. BD ( 1) C 2 - C 3 / 89. RY*( 2) N 7 0.84 2.25 0.039 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 1 - C 2 0.82 1.47 0.031 5. BD ( 1) C 2 - C 3 /143. BD*( 1) C 1 - H 22 2.02 1.57 0.050 5. BD ( 1) C 2 - C 3 /148. BD*( 1) C 3 - O 6 0.59 1.74 0.029 5. BD ( 1) C 2 - C 3 /152. BD*( 1) N 7 - H 9 2.21 1.61 0.053 6. BD ( 1) C 2 - N 7 / 38. RY*( 2) C 1 0.95 2.04 0.039 6. BD ( 1) C 2 - N 7 / 58. RY*( 2) C 3 0.83 2.21 0.038 6. BD ( 1) C 2 - N 7 /140. BD*( 1) C 1 - C 2 0.68 1.56 0.029 6. BD ( 1) C 2 - N 7 /141. BD*( 1) C 1 - C 11 1.90 1.59 0.049 6. BD ( 1) C 2 - N 7 /148. BD*( 1) C 3 - O 6 3.09 1.83 0.067 6. BD ( 1) C 2 - N 7 /150. BD*( 1) O 4 - H 5 1.11 1.59 0.038 7. BD ( 1) C 2 - H 10 / 38. RY*( 2) C 1 0.67 1.79 0.031 7. BD ( 1) C 2 - H 10 / 57. RY*( 1) C 3 1.07 1.69 0.038 7. BD ( 1) C 2 - H 10 / 88. RY*( 1) N 7 0.99 1.92 0.039 7. BD ( 1) C 2 - H 10 /140. BD*( 1) C 1 - C 2 0.95 1.31 0.032 7. BD ( 1) C 2 - H 10 /142. BD*( 1) C 1 - C 18 4.09 1.33 0.066 7. BD ( 1) C 2 - H 10 /147. BD*( 1) C 3 - O 4 3.54 1.33 0.062 7. BD ( 1) C 2 - H 10 /149. BD*( 2) C 3 - O 6 3.38 0.89 0.051 8. BD ( 1) C 3 - O 4 / 47. RY*( 1) C 2 0.75 2.53 0.039 8. BD ( 1) C 3 - O 4 / 58. RY*( 2) C 3 0.88 2.47 0.042 8. BD ( 1) C 3 - O 4 /146. BD*( 1) C 2 - H 10 0.58 1.93 0.030 9. BD ( 1) C 3 - O 6 / 47. RY*( 1) C 2 0.76 2.71 0.041 9. BD ( 1) C 3 - O 6 / 57. RY*( 1) C 3 1.67 2.38 0.056 9. BD ( 1) C 3 - O 6 /144. BD*( 1) C 2 - C 3 0.83 1.99 0.037 9. BD ( 1) C 3 - O 6 /145. BD*( 1) C 2 - N 7 0.68 1.98 0.033 9. BD ( 1) C 3 - O 6 /150. BD*( 1) O 4 - H 5 1.56 2.03 0.051 10. BD ( 2) C 3 - O 6 / 68. RY*( 2) O 4 0.74 1.94 0.034 10. BD ( 2) C 3 - O 6 /140. BD*( 1) C 1 - C 2 1.12 1.14 0.032 10. BD ( 2) C 3 - O 6 /149. BD*( 2) C 3 - O 6 0.50 0.72 0.018 11. BD ( 1) O 4 - H 5 / 58. RY*( 2) C 3 3.05 2.24 0.074 11. BD ( 1) O 4 - H 5 / 60. RY*( 4) C 3 1.02 3.44 0.053 11. BD ( 1) O 4 - H 5 /148. BD*( 1) C 3 - O 6 9.26 1.86 0.117 12. BD ( 1) N 7 - H 8 / 47. RY*( 1) C 2 1.15 2.16 0.045 12. BD ( 1) N 7 - H 8 /140. BD*( 1) C 1 - C 2 3.09 1.44 0.060 12. BD ( 1) N 7 - H 8 /150. BD*( 1) O 4 - H 5 0.62 1.47 0.027 13. BD ( 1) N 7 - H 9 / 49. RY*( 3) C 2 0.55 2.20 0.031 13. BD ( 1) N 7 - H 9 / 50. RY*( 4) C 2 0.53 2.62 0.033 13. BD ( 1) N 7 - H 9 /144. BD*( 1) C 2 - C 3 2.72 1.44 0.057 14. BD ( 1) C 11 - C 12 / 37. RY*( 1) C 1 0.53 2.19 0.030 14. BD ( 1) C 11 - C 12 / 39. RY*( 3) C 1 1.13 1.89 0.041 14. BD ( 1) C 11 - C 12 /140. BD*( 1) C 1 - C 2 2.88 1.40 0.057 14. BD ( 1) C 11 - C 12 /141. BD*( 1) C 1 - C 11 1.09 1.43 0.035 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 0.62 1.51 0.027 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 /112. RY*( 2) C 12 1.02 1.78 0.038 15. BD ( 1) C 11 - H 16 /142. BD*( 1) C 1 - C 18 4.63 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 0.83 2.06 0.037 16. BD ( 1) C 11 - H 17 /112. RY*( 2) C 12 0.88 1.78 0.035 16. BD ( 1) C 11 - H 17 /143. BD*( 1) C 1 - H 22 3.67 1.37 0.063 16. BD ( 1) C 11 - H 17 /158. BD*( 1) C 12 - H 15 3.63 1.37 0.063 17. BD ( 1) C 12 - H 13 /103. RY*( 3) C 11 0.79 1.84 0.034 17. BD ( 1) C 12 - H 13 /141. BD*( 1) C 1 - C 11 4.33 1.31 0.067 18. BD ( 1) C 12 - H 14 /101. RY*( 1) C 11 0.99 1.91 0.039 18. BD ( 1) C 12 - H 14 /154. BD*( 1) C 11 - H 16 3.34 1.39 0.061 19. BD ( 1) C 12 - H 15 /101. RY*( 1) C 11 0.80 1.91 0.035 19. BD ( 1) C 12 - H 15 /155. BD*( 1) C 11 - H 17 3.48 1.39 0.062 20. BD ( 1) C 18 - H 19 /140. BD*( 1) C 1 - C 2 4.48 1.29 0.068 20. BD ( 1) C 18 - H 19 /142. BD*( 1) C 1 - C 18 0.68 1.31 0.027 21. BD ( 1) C 18 - H 20 / 39. RY*( 3) C 1 0.57 1.78 0.028 21. BD ( 1) C 18 - H 20 /143. BD*( 1) C 1 - H 22 3.62 1.38 0.063 21. BD ( 1) C 18 - H 20 /149. BD*( 2) C 3 - O 6 0.53 0.87 0.020 22. BD ( 1) C 18 - H 21 /141. BD*( 1) C 1 - C 11 3.92 1.32 0.064 23. CR ( 1) C 1 / 50. RY*( 4) C 2 0.56 12.88 0.076 23. CR ( 1) C 1 /103. RY*( 3) C 11 0.65 12.27 0.080 23. CR ( 1) C 1 /128. RY*( 3) C 18 0.82 12.32 0.090 24. CR ( 1) C 2 / 39. RY*( 3) C 1 0.71 12.24 0.084 24. CR ( 1) C 2 / 58. RY*( 2) C 3 1.01 12.40 0.100 24. CR ( 1) C 2 /148. BD*( 1) C 3 - O 6 0.75 12.02 0.085 25. CR ( 1) C 3 / 48. RY*( 2) C 2 0.60 12.55 0.078 25. CR ( 1) C 3 / 49. RY*( 3) C 2 0.67 12.63 0.082 25. CR ( 1) C 3 /147. BD*( 1) C 3 - O 4 0.64 11.90 0.079 25. CR ( 1) C 3 /150. BD*( 1) O 4 - H 5 0.77 11.91 0.087 26. CR ( 1) O 4 / 58. RY*( 2) C 3 3.82 21.65 0.258 26. CR ( 1) O 4 / 77. RY*( 1) H 5 0.85 21.31 0.120 27. CR ( 1) O 6 / 57. RY*( 1) C 3 7.26 21.28 0.353 27. CR ( 1) O 6 /144. BD*( 1) C 2 - C 3 0.75 20.89 0.114 28. CR ( 1) N 7 / 47. RY*( 1) C 2 1.03 16.74 0.118 28. CR ( 1) N 7 / 48. RY*( 2) C 2 0.62 16.70 0.091 29. CR ( 1) C 11 / 38. RY*( 2) C 1 1.29 12.17 0.112 29. CR ( 1) C 11 /113. RY*( 3) C 12 1.29 12.04 0.111 30. CR ( 1) C 12 /102. RY*( 2) C 11 1.01 12.11 0.099 31. CR ( 1) C 18 / 39. RY*( 3) C 1 1.31 12.18 0.113 32. LP ( 1) O 4 / 58. RY*( 2) C 3 6.36 2.10 0.103 32. LP ( 1) O 4 / 77. RY*( 1) H 5 1.11 1.76 0.040 32. LP ( 1) O 4 /144. BD*( 1) C 2 - C 3 7.66 1.44 0.095 32. LP ( 1) O 4 /148. BD*( 1) C 3 - O 6 1.51 1.72 0.046 33. LP ( 2) O 4 / 59. RY*( 3) C 3 2.73 2.81 0.081 33. LP ( 2) O 4 /149. BD*( 2) C 3 - O 6 72.49 0.69 0.200 34. LP ( 1) O 6 / 57. RY*( 1) C 3 23.28 1.94 0.190 34. LP ( 1) O 6 /144. BD*( 1) C 2 - C 3 3.44 1.55 0.066 34. LP ( 1) O 6 /147. BD*( 1) C 3 - O 4 1.41 1.58 0.043 35. LP ( 2) O 6 / 58. RY*( 2) C 3 1.83 1.70 0.051 35. LP ( 2) O 6 / 60. RY*( 4) C 3 2.48 2.90 0.078 35. LP ( 2) O 6 / 61. RY*( 5) C 3 0.62 2.13 0.033 35. LP ( 2) O 6 / 83. RY*( 6) O 6 0.81 2.59 0.042 35. LP ( 2) O 6 /144. BD*( 1) C 2 - C 3 21.83 1.04 0.136 35. LP ( 2) O 6 /145. BD*( 1) C 2 - N 7 0.81 1.04 0.026 35. LP ( 2) O 6 /147. BD*( 1) C 3 - O 4 41.02 1.08 0.189 36. LP ( 1) N 7 / 48. RY*( 2) C 2 0.95 1.79 0.037 36. LP ( 1) N 7 /144. BD*( 1) C 2 - C 3 5.37 1.11 0.069 36. LP ( 1) N 7 /146. BD*( 1) C 2 - H 10 6.67 1.23 0.082 36. LP ( 1) N 7 /148. BD*( 1) C 3 - O 6 0.53 1.39 0.025 36. LP ( 1) N 7 /150. BD*( 1) O 4 - H 5 23.89 1.15 0.149 149. BD*( 2) C 3 - O 6 / 59. RY*( 3) C 3 0.92 2.13 0.136 149. BD*( 2) C 3 - O 6 / 61. RY*( 5) C 3 0.50 1.50 0.084 149. BD*( 2) C 3 - O 6 / 65. RY*( 9) C 3 0.66 2.16 0.116 149. BD*( 2) C 3 - O 6 / 85. RY*( 8) O 6 0.52 2.27 0.106 149. BD*( 2) C 3 - O 6 /140. BD*( 1) C 1 - C 2 1.50 0.42 0.073 149. BD*( 2) C 3 - O 6 /146. BD*( 1) C 2 - H 10 0.61 0.53 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13NO2) 1. BD ( 1) C 1 - C 2 1.96675 -0.79527 149(v),153(v),151(v),159(v) 102(v),144(g),141(g),146(g) 89(v),147(v),142(g),57(v) 126(v),61(v),88(v),127(v) 2. BD ( 1) C 1 - C 11 1.98070 -0.78574 145(v),161(v),156(v),111(v) 47(v),126(v),142(g),143(g) 140(g),153(g),155(g) 3. BD ( 1) C 1 - C 18 1.98568 -0.79105 146(v),101(v),154(v),47(v) 141(g),143(g),159(g),140(g) 161(g) 4. BD ( 1) C 1 - H 22 1.97260 -0.65747 144(v),160(v),155(v),101(v) 127(v),145(v),48(v) 5. BD ( 1) C 2 - C 3 1.98444 -0.85738 78(v),152(v),143(v),67(v) 37(v),89(v),140(g),88(v) 39(v),148(g) 6. BD ( 1) C 2 - N 7 1.99100 -0.94526 148(v),141(v),150(r),38(v) 58(v),140(g) 7. BD ( 1) C 2 - H 10 1.97483 -0.69277 142(v),149(v),147(v),57(v) 88(v),140(g),38(v) 8. BD ( 1) C 3 - O 4 1.99670 -1.20146 58(g),47(v),146(v) 9. BD ( 1) C 3 - O 6 1.99632 -1.38216 57(g),150(v),144(g),47(v) 145(v) 10. BD ( 2) C 3 - O 6 1.99505 -0.52768 140(v),68(v),149(g) 11. BD ( 1) O 4 - H 5 1.98381 -0.97586 148(v),58(v),60(v) 12. BD ( 1) N 7 - H 8 1.99241 -0.82603 140(v),47(v),150(r) 13. BD ( 1) N 7 - H 9 1.99221 -0.83217 144(v),49(v),50(v) 14. BD ( 1) C 11 - C 12 1.99073 -0.78279 140(v),39(v),141(g),154(g) 155(g),156(g),157(g),37(v) 15. BD ( 1) C 11 - H 16 1.98341 -0.65440 142(v),157(v),112(v) 16. BD ( 1) C 11 - H 17 1.98329 -0.65635 143(v),158(v),112(v),37(v) 17. BD ( 1) C 12 - H 13 1.99100 -0.66296 141(v),103(v) 18. BD ( 1) C 12 - H 14 1.99197 -0.66651 154(v),101(v) 19. BD ( 1) C 12 - H 15 1.99222 -0.66367 155(v),101(v) 20. BD ( 1) C 18 - H 19 1.99001 -0.67063 140(v),142(g) 21. BD ( 1) C 18 - H 20 1.99081 -0.67083 143(v),149(r),39(v) 22. BD ( 1) C 18 - H 21 1.99127 -0.67267 141(v) 23. CR ( 1) C 1 1.99921 -11.08996 128(v),103(v),50(v) 24. CR ( 1) C 2 1.99908 -11.13788 58(v),148(v),39(v) 25. CR ( 1) C 3 1.99937 -11.26313 150(v),49(v),147(g),48(v) 26. CR ( 1) O 4 1.99976 -20.38452 58(v),77(v) 27. CR ( 1) O 6 1.99976 -20.28189 57(v),144(v),147(v) 28. CR ( 1) N 7 1.99965 -15.41083 47(v),48(v) 29. CR ( 1) C 11 1.99933 -11.07120 38(v),113(v) 30. CR ( 1) C 12 1.99949 -11.07295 102(v) 31. CR ( 1) C 18 1.99945 -11.07424 39(v) 32. LP ( 1) O 4 1.97930 -0.83252 144(v),58(v),148(v),77(v) 33. LP ( 2) O 4 1.84962 -0.49156 149(v),59(v) 34. LP ( 1) O 6 1.97704 -0.94079 57(v),144(v),147(v) 35. LP ( 2) O 6 1.89648 -0.43901 147(v),144(v),60(v),58(v) 83(g),145(r),61(v) 36. LP ( 1) N 7 1.93579 -0.50542 150(r),146(v),144(v),48(v) 148(r) 37. RY*( 1) C 1 0.00404 1.40526 38. RY*( 2) C 1 0.00323 1.09397 39. RY*( 3) C 1 0.00273 1.10583 40. RY*( 4) C 1 0.00045 1.90404 41. RY*( 5) C 1 0.00032 2.32885 42. RY*( 6) C 1 0.00027 2.37414 43. RY*( 7) C 1 0.00017 2.38559 44. RY*( 8) C 1 0.00011 2.40065 45. RY*( 9) C 1 0.00006 2.46206 46. RY*( 10) C 1 0.00000 4.58391 47. RY*( 1) C 2 0.00558 1.33103 48. RY*( 2) C 2 0.00218 1.28582 49. RY*( 3) C 2 0.00185 1.37156 50. RY*( 4) C 2 0.00150 1.78565 51. RY*( 5) C 2 0.00050 2.14271 52. RY*( 6) C 2 0.00031 2.32853 53. RY*( 7) C 2 0.00025 2.34842 54. RY*( 8) C 2 0.00011 2.46695 55. RY*( 9) C 2 0.00009 2.49992 56. RY*( 10) C 2 0.00001 4.49327 57. RY*( 1) C 3 0.01922 0.99737 58. RY*( 2) C 3 0.01131 1.26408 59. RY*( 3) C 3 0.00360 2.32200 60. RY*( 4) C 3 0.00281 2.45989 61. RY*( 5) C 3 0.00246 1.68975 62. RY*( 6) C 3 0.00172 1.74859 63. RY*( 7) C 3 0.00069 2.43502 64. RY*( 8) C 3 0.00012 3.88708 65. RY*( 9) C 3 0.00007 2.35403 66. RY*( 10) C 3 0.00001 2.68967 67. RY*( 1) O 4 0.00147 1.76498 68. RY*( 2) O 4 0.00089 1.41662 69. RY*( 3) O 4 0.00067 1.96649 70. RY*( 4) O 4 0.00014 1.64093 71. RY*( 5) O 4 0.00007 2.51834 72. RY*( 6) O 4 0.00003 2.15465 73. RY*( 7) O 4 0.00001 3.92734 74. RY*( 8) O 4 0.00000 2.05042 75. RY*( 9) O 4 0.00001 2.43030 76. RY*( 10) O 4 0.00001 2.18599 77. RY*( 1) H 5 0.00281 0.92822 78. RY*( 1) O 6 0.00233 1.66406 79. RY*( 2) O 6 0.00056 2.09925 80. RY*( 3) O 6 0.00045 1.97532 81. RY*( 4) O 6 0.00016 2.95228 82. RY*( 5) O 6 0.00010 1.43392 83. RY*( 6) O 6 0.00003 2.15192 84. RY*( 7) O 6 0.00001 2.14824 85. RY*( 8) O 6 0.00000 2.46043 86. RY*( 9) O 6 0.00001 3.28720 87. RY*( 10) O 6 0.00000 2.11707 88. RY*( 1) N 7 0.00275 1.22771 89. RY*( 2) N 7 0.00170 1.38838 90. RY*( 3) N 7 0.00050 1.41385 91. RY*( 4) N 7 0.00021 1.93145 92. RY*( 5) N 7 0.00003 2.06253 93. RY*( 6) N 7 0.00004 2.34596 94. RY*( 7) N 7 0.00001 2.26044 95. RY*( 8) N 7 0.00001 2.26424 96. RY*( 9) N 7 0.00001 2.55144 97. RY*( 10) N 7 0.00000 4.04241 98. RY*( 1) H 8 0.00089 0.75068 99. RY*( 1) H 9 0.00107 0.78602 100. RY*( 1) H 10 0.00143 0.80303 101. RY*( 1) C 11 0.00497 1.24326 102. RY*( 2) C 11 0.00316 1.04138 103. RY*( 3) C 11 0.00111 1.17688 104. RY*( 4) C 11 0.00053 1.69479 105. RY*( 5) C 11 0.00017 2.30961 106. RY*( 6) C 11 0.00011 2.20743 107. RY*( 7) C 11 0.00011 2.51222 108. RY*( 8) C 11 0.00001 2.29068 109. RY*( 9) C 11 0.00000 4.60792 110. RY*( 10) C 11 0.00000 2.35018 111. RY*( 1) C 12 0.00251 1.10579 112. RY*( 2) C 12 0.00181 1.12291 113. RY*( 3) C 12 0.00036 0.96465 114. RY*( 4) C 12 0.00017 1.68580 115. RY*( 5) C 12 0.00000 4.55643 116. RY*( 6) C 12 0.00001 2.19750 117. RY*( 7) C 12 0.00000 2.18114 118. RY*( 8) C 12 0.00000 2.25381 119. RY*( 9) C 12 0.00001 2.26876 120. RY*( 10) C 12 0.00000 2.29960 121. RY*( 1) H 13 0.00064 0.82417 122. RY*( 1) H 14 0.00080 0.87496 123. RY*( 1) H 15 0.00092 0.84485 124. RY*( 1) H 16 0.00126 0.85720 125. RY*( 1) H 17 0.00159 0.89768 126. RY*( 1) C 18 0.00304 1.07580 127. RY*( 2) C 18 0.00257 1.09912 128. RY*( 3) C 18 0.00061 1.23148 129. RY*( 4) C 18 0.00024 1.24789 130. RY*( 5) C 18 0.00007 2.31571 131. RY*( 6) C 18 0.00000 2.30918 132. RY*( 7) C 18 0.00001 2.32374 133. RY*( 8) C 18 0.00000 4.49876 134. RY*( 9) C 18 0.00001 2.23802 135. RY*( 10) C 18 0.00001 2.47529 136. RY*( 1) H 19 0.00066 0.86948 137. RY*( 1) H 20 0.00091 0.88541 138. RY*( 1) H 21 0.00099 0.86639 139. RY*( 1) H 22 0.00190 0.86287 140. BD*( 1) C 1 - C 2 0.02086 0.61693 141. BD*( 1) C 1 - C 11 0.01681 0.64971 142. BD*( 1) C 1 - C 18 0.01392 0.63904 143. BD*( 1) C 1 - H 22 0.01748 0.71204 144. BD*( 1) C 2 - C 3 0.06616 0.60584 145. BD*( 1) C 2 - N 7 0.01169 0.59723 146. BD*( 1) C 2 - H 10 0.01938 0.72431 147. BD*( 1) C 3 - O 4 0.06956 0.64080 148. BD*( 1) C 3 - O 6 0.01685 0.88458 149. BD*( 2) C 3 - O 6 0.16678 0.19418 140(v),59(g),65(g),146(v) 85(g) 150. BD*( 1) O 4 - H 5 0.04183 0.64738 151. BD*( 1) N 7 - H 8 0.00368 0.74996 152. BD*( 1) N 7 - H 9 0.00662 0.75132 153. BD*( 1) C 11 - C 12 0.00610 0.66061 154. BD*( 1) C 11 - H 16 0.01013 0.72112 155. BD*( 1) C 11 - H 17 0.01335 0.72995 156. BD*( 1) C 12 - H 13 0.00370 0.72616 157. BD*( 1) C 12 - H 14 0.00624 0.72334 158. BD*( 1) C 12 - H 15 0.00654 0.71581 159. BD*( 1) C 18 - H 19 0.00475 0.72706 160. BD*( 1) C 18 - H 20 0.00691 0.70754 161. BD*( 1) C 18 - H 21 0.00468 0.72415 ------------------------------- Total Lewis 71.35052 ( 99.0979%) Valence non-Lewis 0.53401 ( 0.7417%) Rydberg non-Lewis 0.11547 ( 0.1604%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\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\\0,1\C\C,1,1.544249155\C,2,1.52 9225961,1,110.2213017\O,3,1.344787297,2,113.7440364,1,-102.4963351,0\H ,4,1.002183791,3,103.2042859,2,-5.25143777,0\O,3,1.2227235,2,124.11557 13,1,75.70492783,0\N,2,1.472137497,1,110.6299181,3,-118.9014592,0\H,7, 1.019951585,2,110.1954315,1,-149.0478323,0\H,7,1.019386511,2,110.64083 68,1,-31.47957995,0\H,2,1.09736403,1,108.4531307,3,116.9755756,0\C,1,1 .532361355,2,111.5028721,3,-70.80809104,0\C,11,1.52767975,1,113.326489 5,2,-170.2126326,0\H,12,1.093942092,11,110.436231,1,174.4403081,0\H,12 ,1.092741555,11,111.8799724,1,-65.78799441,0\H,12,1.094906101,11,110.8 813479,1,54.92773985,0\H,11,1.097210086,1,108.5768589,2,-48.95924569,0 \H,11,1.094930247,1,109.2709465,2,66.76278779,0\C,1,1.529947887,2,111. 6895958,3,55.85969641,0\H,18,1.092369787,1,110.7013389,2,169.6450796,0 \H,18,1.095391841,1,110.72262,2,-70.86111727,0\H,18,1.093374365,1,111. 6540149,2,49.85665132,0\H,1,1.100921295,2,105.1444343,3,173.2611085,0\ \Version=EM64L-G09RevD.01\State=1-A\HF=-438.9713543\MP2=-440.2814548\R MSD=9.590e-09\PG=C01 [X(C6H13N1O2)]\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 4 minutes 52.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 13:39:05 2019.