Entering Link 1 = C:\G09W\l1.exe PID= 4120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2012 ****************************************** %chk=H:\Computational Lab\Module 3\extra\META NBO MARCH.chk -------------------------------------------- # rhf/3-21g pop=(nbo,full) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.098 -0.85973 0.88946 H -0.194 -1.76443 0.38424 H -0.42328 -0.67657 1.80569 C 1.37845 -0.37939 0.7011 H 1.84744 0.2296 1.44476 C 2.29308 -1.09375 -0.1986 H 1.78908 -1.79872 -0.8615 O 3.49563 -0.94388 -0.24822 C 1.2258 1.37774 -0.68424 H 0.96181 0.68768 -1.46084 H 2.2375 1.73234 -0.72723 C -1.00677 1.57172 0.21088 H -1.67543 2.06669 0.88723 C 0.26056 2.08915 -0.02205 H 0.54506 2.98031 0.5049 C -1.3534 0.30448 -0.18811 H -0.97236 -0.11692 -1.09754 O -2.57193 -0.19535 0.24443 C -3.15528 -1.27487 -0.50769 H -4.07972 -1.52022 -0.01108 H -3.36 -0.97395 -1.52816 H -2.50822 -2.14402 -0.51464 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098001 -0.859726 0.889458 2 1 0 -0.194004 -1.764427 0.384236 3 1 0 -0.423281 -0.676573 1.805693 4 6 0 1.378448 -0.379395 0.701099 5 1 0 1.847439 0.229601 1.444756 6 6 0 2.293081 -1.093752 -0.198596 7 1 0 1.789075 -1.798723 -0.861496 8 8 0 3.495625 -0.943877 -0.248222 9 6 0 1.225795 1.377736 -0.684236 10 1 0 0.961809 0.687682 -1.460839 11 1 0 2.237502 1.732339 -0.727235 12 6 0 -1.006772 1.571717 0.210879 13 1 0 -1.675430 2.066693 0.887228 14 6 0 0.260559 2.089146 -0.022048 15 1 0 0.545058 2.980310 0.504904 16 6 0 -1.353403 0.304482 -0.188113 17 1 0 -0.972363 -0.116920 -1.097540 18 8 0 -2.571930 -0.195352 0.244432 19 6 0 -3.155282 -1.274868 -0.507694 20 1 0 -4.079723 -1.520220 -0.011083 21 1 0 -3.359996 -0.973949 -1.528155 22 1 0 -2.508221 -2.144023 -0.514641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076569 0.000000 3 H 1.069938 1.804587 0.000000 4 C 1.380486 2.119274 2.134167 0.000000 5 H 2.134367 3.044395 2.471356 1.069512 0.000000 6 C 2.461098 2.641039 3.401446 1.468438 2.156495 7 H 2.609078 2.342142 3.642477 2.150537 3.071858 8 O 3.584026 3.832319 4.432589 2.387947 2.638133 9 C 2.958829 3.609799 3.624829 2.242759 2.497451 10 H 2.943557 3.279183 3.801302 2.446675 3.071915 11 H 3.729606 4.401700 4.392989 2.690266 2.669816 12 C 2.755523 3.438095 2.817570 3.120325 3.386776 13 H 3.421841 4.138249 3.152296 3.917163 4.012026 14 C 3.090811 3.901502 3.384890 2.804695 2.850896 15 H 3.885050 4.803467 4.000316 3.467081 3.185265 16 C 2.150143 2.439708 2.408913 2.953201 3.594059 17 H 2.376048 2.348571 3.007236 2.971584 3.812432 18 O 2.825948 2.852380 2.699223 3.980943 4.599151 19 C 3.564860 3.131194 3.629538 4.776794 5.576981 20 H 4.324420 3.913404 4.169171 5.621416 6.349220 21 H 4.220858 3.782274 4.452783 5.270286 6.115890 22 H 3.226965 2.511508 3.447366 4.438258 5.333395 6 7 8 9 10 6 C 0.000000 7 H 1.091074 0.000000 8 O 1.212864 2.004789 0.000000 9 C 2.735544 3.230882 3.275992 0.000000 10 H 2.557157 2.688084 3.248484 1.071903 0.000000 11 H 2.875646 3.561954 2.995740 1.072913 1.804682 12 C 4.261622 4.508505 5.177892 2.413134 2.729738 13 H 5.188112 5.477433 6.090369 3.370648 3.790794 14 C 3.780629 4.261052 4.440274 1.369773 2.127433 15 H 4.488706 5.123845 4.967121 2.108483 3.048601 16 C 3.905383 3.840845 5.007503 2.837301 2.669621 17 H 3.524972 3.241870 4.622567 2.690115 2.126121 18 O 4.967064 4.776216 6.133370 4.214232 4.021816 19 C 5.460128 4.984603 6.664191 5.124580 4.659455 20 H 6.389809 5.936628 7.600941 6.082747 5.691543 21 H 5.808559 5.257149 6.974143 5.222270 4.630717 22 H 4.924982 4.325077 6.128417 5.135604 4.577658 11 12 13 14 15 11 H 0.000000 12 C 3.381002 0.000000 13 H 4.246095 1.072172 0.000000 14 C 2.129062 1.388566 2.139005 0.000000 15 H 2.437204 2.116308 2.431344 1.073681 0.000000 16 C 3.901798 1.373037 2.089365 2.411944 3.353279 17 H 3.722919 2.136502 3.033442 2.746544 3.803055 18 O 5.271695 2.360800 2.516693 3.648689 4.457386 19 C 6.178480 3.638061 3.911752 4.818756 5.729259 20 H 7.141383 4.364902 4.410616 5.644971 6.473764 21 H 6.268768 3.878443 4.232888 4.975874 5.917680 22 H 6.131335 4.072769 4.515407 5.082175 6.051509 16 17 18 19 20 16 C 0.000000 17 H 1.072301 0.000000 18 O 1.386267 2.089415 0.000000 19 C 2.417281 2.540452 1.439218 0.000000 20 H 3.285377 3.578453 2.023365 1.077688 0.000000 21 H 2.730662 2.573075 2.090293 1.083421 1.765765 22 H 2.726793 2.609172 2.092264 1.083589 1.764176 21 22 21 H 0.000000 22 H 1.766863 0.000000 Stoichiometry C8H12O2 Framework group C1[X(C8H12O2)] 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 0.098001 -0.859726 0.889458 2 1 0 -0.194004 -1.764427 0.384236 3 1 0 -0.423281 -0.676573 1.805693 4 6 0 1.378448 -0.379395 0.701099 5 1 0 1.847439 0.229601 1.444756 6 6 0 2.293081 -1.093752 -0.198596 7 1 0 1.789075 -1.798723 -0.861496 8 8 0 3.495625 -0.943877 -0.248222 9 6 0 1.225795 1.377736 -0.684236 10 1 0 0.961809 0.687682 -1.460839 11 1 0 2.237502 1.732339 -0.727235 12 6 0 -1.006772 1.571717 0.210879 13 1 0 -1.675430 2.066693 0.887228 14 6 0 0.260559 2.089146 -0.022048 15 1 0 0.545058 2.980310 0.504904 16 6 0 -1.353403 0.304482 -0.188113 17 1 0 -0.972363 -0.116920 -1.097540 18 8 0 -2.571930 -0.195352 0.244432 19 6 0 -3.155282 -1.274868 -0.507694 20 1 0 -4.079723 -1.520220 -0.011083 21 1 0 -3.359996 -0.973949 -1.528155 22 1 0 -2.508221 -2.144023 -0.514641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1274856 0.7742600 0.6255799 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 519.5020780194 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=22345845. SCF Done: E(RHF) = -456.944143332 A.U. after 15 cycles Convg = 0.8937D-08 -V/T = 2.0022 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.48325 -20.44337 -11.26713 -11.25996 -11.23799 Alpha occ. eigenvalues -- -11.18861 -11.18422 -11.18205 -11.17507 -11.17288 Alpha occ. eigenvalues -- -1.39861 -1.38863 -1.12061 -1.06085 -1.01047 Alpha occ. eigenvalues -- -0.94091 -0.87513 -0.85468 -0.78071 -0.75267 Alpha occ. eigenvalues -- -0.70410 -0.66654 -0.66023 -0.64443 -0.63900 Alpha occ. eigenvalues -- -0.62826 -0.59188 -0.57557 -0.55206 -0.53852 Alpha occ. eigenvalues -- -0.53513 -0.52262 -0.50792 -0.48643 -0.45165 Alpha occ. eigenvalues -- -0.40456 -0.32227 -0.30112 Alpha virt. eigenvalues -- 0.10140 0.14120 0.21910 0.23791 0.26252 Alpha virt. eigenvalues -- 0.27640 0.29383 0.30843 0.32248 0.32478 Alpha virt. eigenvalues -- 0.33302 0.34698 0.36152 0.37901 0.38934 Alpha virt. eigenvalues -- 0.39978 0.43217 0.47132 0.49972 0.53677 Alpha virt. eigenvalues -- 0.55232 0.59892 0.62492 0.67514 0.85851 Alpha virt. eigenvalues -- 0.89699 0.91164 0.92831 0.94332 0.95288 Alpha virt. eigenvalues -- 0.96025 1.00319 1.01348 1.03272 1.05407 Alpha virt. eigenvalues -- 1.05623 1.06363 1.09068 1.11082 1.13862 Alpha virt. eigenvalues -- 1.16640 1.19280 1.24695 1.27829 1.28839 Alpha virt. eigenvalues -- 1.29291 1.30777 1.31738 1.31883 1.33092 Alpha virt. eigenvalues -- 1.36771 1.38676 1.41515 1.41881 1.43131 Alpha virt. eigenvalues -- 1.43944 1.51584 1.58353 1.60804 1.65929 Alpha virt. eigenvalues -- 1.75796 1.82794 1.88332 1.92295 1.93928 Alpha virt. eigenvalues -- 1.95808 1.96804 1.98655 2.07070 2.11431 Alpha virt. eigenvalues -- 2.27459 2.34907 2.45088 2.86228 3.52313 Alpha virt. eigenvalues -- 3.60632 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.48325 -20.44337 -11.26713 -11.25996 -11.23799 1 1 C 1S 0.00014 0.00001 -0.00240 -0.00522 0.00008 2 2S 0.00086 -0.00024 -0.00180 -0.00606 0.00002 3 2PX -0.00049 -0.00111 -0.00109 0.00098 -0.00023 4 2PY 0.00030 0.00015 0.00014 -0.00035 0.00012 5 2PZ 0.00016 0.00059 0.00068 0.00032 -0.00013 6 3S -0.00237 -0.00849 0.00118 0.01990 0.00115 7 3PX 0.00331 -0.00064 0.00201 -0.00690 0.00144 8 3PY -0.00166 -0.00301 0.00077 0.00629 -0.00030 9 3PZ -0.00115 -0.00090 -0.00150 -0.00510 0.00028 10 2 H 1S 0.00027 -0.00044 -0.00048 -0.00171 0.00061 11 2S -0.00073 0.00039 0.00036 -0.00216 -0.00213 12 3 H 1S 0.00065 0.00054 0.00003 -0.00238 0.00001 13 2S 0.00117 0.00149 0.00154 -0.00074 0.00021 14 4 C 1S 0.00001 0.00006 -0.00152 0.00069 0.00000 15 2S -0.00003 -0.00005 -0.00169 0.00105 0.00010 16 2PX 0.00030 0.00077 -0.00010 0.00020 0.00014 17 2PY -0.00012 0.00049 0.00087 0.00042 0.00002 18 2PZ 0.00006 0.00070 0.00041 -0.00022 0.00012 19 3S -0.00150 -0.00027 0.01668 -0.00453 -0.00161 20 3PX -0.00127 -0.01332 0.00569 0.00484 -0.00013 21 3PY 0.00112 -0.00500 -0.00888 -0.00274 0.00019 22 3PZ 0.00013 -0.00355 -0.00852 0.00192 -0.00060 23 5 H 1S 0.00003 0.00157 -0.00045 0.00032 0.00015 24 2S 0.00009 0.00480 0.00328 -0.00046 0.00037 25 6 C 1S 0.00001 0.00010 0.98679 -0.00379 -0.00009 26 2S 0.00016 0.00051 0.09643 -0.00021 0.00001 27 2PX -0.00013 0.00212 0.00047 -0.00014 -0.00001 28 2PY -0.00005 -0.00056 0.00065 0.00028 -0.00001 29 2PZ -0.00003 -0.00060 -0.00028 0.00009 -0.00006 30 3S 0.00091 0.02227 -0.05663 -0.00050 -0.00006 31 3PX 0.00100 0.02345 0.01529 -0.00076 0.00015 32 3PY 0.00080 0.00896 -0.00296 -0.00114 0.00024 33 3PZ 0.00094 0.00439 -0.00344 -0.00160 0.00056 34 7 H 1S 0.00019 0.00067 -0.00086 -0.00003 -0.00004 35 2S 0.00052 0.00474 0.01360 -0.00126 0.00057 36 8 O 1S 0.00118 0.98376 0.00007 -0.00001 0.00000 37 2S 0.00034 0.10001 0.00087 -0.00009 0.00002 38 2PX -0.00002 -0.00464 0.00065 -0.00001 0.00001 39 2PY 0.00001 -0.00044 -0.00018 -0.00003 0.00000 40 2PZ 0.00003 0.00030 -0.00019 -0.00002 0.00002 41 3S -0.00106 -0.05656 -0.00168 0.00061 -0.00010 42 3PX 0.00031 0.01586 0.00394 -0.00018 0.00001 43 3PY -0.00008 0.00097 0.00192 0.00015 -0.00002 44 3PZ -0.00020 -0.00149 0.00068 0.00021 -0.00014 45 9 C 1S -0.00001 0.00001 -0.00123 -0.00369 -0.00036 46 2S -0.00009 0.00026 -0.00064 -0.00266 -0.00024 47 2PX 0.00051 0.00019 -0.00073 0.00075 0.00013 48 2PY 0.00025 -0.00066 0.00117 0.00082 0.00019 49 2PZ -0.00005 -0.00011 -0.00013 -0.00021 0.00001 50 3S -0.00089 0.00201 -0.00392 0.00938 0.00207 51 3PX -0.00263 -0.00123 0.00502 -0.00549 -0.00226 52 3PY -0.00083 0.00366 -0.00528 -0.00217 -0.00003 53 3PZ 0.00012 0.00203 -0.00129 0.00195 0.00076 54 10 H 1S -0.00063 0.00055 -0.00137 -0.00090 -0.00037 55 2S 0.00103 0.00120 0.00206 -0.00221 0.00053 56 11 H 1S 0.00034 0.00017 -0.00054 -0.00014 0.00013 57 2S 0.00148 -0.00090 -0.00062 0.00219 0.00077 58 12 C 1S 0.00008 -0.00001 -0.00042 -0.00048 -0.00109 59 2S 0.00017 -0.00009 -0.00041 -0.00316 -0.00110 60 2PX -0.00026 -0.00004 -0.00022 0.00070 -0.00045 61 2PY 0.00037 0.00010 -0.00007 0.00139 -0.00009 62 2PZ 0.00038 0.00007 -0.00006 0.00075 0.00011 63 3S -0.00157 -0.00053 0.00227 0.02806 0.01222 64 3PX 0.00990 0.00080 0.00229 -0.00377 0.00308 65 3PY 0.00310 -0.00058 0.00105 -0.01898 -0.00581 66 3PZ -0.00452 -0.00090 0.00023 -0.00627 -0.00327 67 13 H 1S 0.00101 0.00023 -0.00004 -0.00095 0.00018 68 2S 0.00362 0.00045 0.00019 0.00290 0.00180 69 14 C 1S 0.00004 0.00006 -0.00070 -0.00147 0.00025 70 2S 0.00002 0.00039 -0.00068 -0.00086 0.00035 71 2PX 0.00027 0.00011 0.00000 0.00056 0.00024 72 2PY 0.00041 0.00002 -0.00004 0.00071 0.00009 73 2PZ 0.00006 -0.00007 0.00005 0.00007 -0.00006 74 3S -0.00716 -0.00388 0.00447 -0.00339 -0.00534 75 3PX 0.00327 -0.00212 0.00420 -0.00368 0.00055 76 3PY 0.00076 0.00083 -0.00102 0.00353 0.00304 77 3PZ -0.00017 0.00124 -0.00284 0.00281 0.00117 78 15 H 1S 0.00017 0.00019 -0.00014 -0.00040 -0.00012 79 2S 0.00017 -0.00009 0.00003 0.00024 -0.00059 80 16 C 1S -0.00063 -0.00006 0.00380 0.98763 0.00601 81 2S -0.00217 -0.00028 0.00054 0.10167 -0.00058 82 2PX -0.00136 0.00015 0.00034 0.00097 0.00070 83 2PY -0.00079 -0.00009 -0.00005 -0.00108 0.00123 84 2PZ -0.00035 -0.00016 0.00000 0.00075 0.00049 85 3S 0.01865 0.00089 0.00060 -0.08318 -0.00191 86 3PX -0.01305 -0.00107 -0.00207 -0.01020 -0.00633 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21 H 1S -0.00016 -0.00007 0.00003 0.00001 -0.00022 112 2S 0.00019 0.00091 0.00012 0.00015 -0.00052 113 22 H 1S -0.00011 0.00059 -0.00013 -0.00002 -0.00032 114 2S -0.00018 -0.00274 0.00063 0.00006 -0.00060 11 12 13 14 15 O O O O O Eigenvalues -- -1.39861 -1.38863 -1.12061 -1.06085 -1.01047 1 1 C 1S -0.00437 -0.00322 -0.05603 -0.12850 0.02807 2 2S 0.00682 0.00605 0.06313 0.13301 -0.03309 3 2PX -0.00210 0.00797 0.02478 0.08706 0.01205 4 2PY 0.00195 -0.00063 0.01735 0.00917 -0.00335 5 2PZ -0.00208 -0.00343 -0.00983 -0.01067 0.00174 6 3S -0.00405 0.02734 0.11777 0.28793 -0.06864 7 3PX -0.01244 -0.00165 0.00526 -0.00185 -0.00685 8 3PY -0.00421 0.01131 -0.00008 0.00404 0.01102 9 3PZ 0.00424 0.00843 -0.00012 0.00159 -0.00097 10 2 H 1S 0.00204 0.00350 0.02702 0.06489 -0.01955 11 2S 0.00353 0.00071 -0.00245 0.00746 0.00239 12 3 H 1S 0.00212 -0.00082 0.02713 0.05365 -0.02248 13 2S 0.00039 -0.00943 -0.00280 -0.00616 -0.00550 14 4 C 1S -0.00177 -0.01969 -0.06192 -0.15458 -0.00384 15 2S 0.00084 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-0.00001 -0.00020 -0.00509 114 2S 0.03455 0.04217 -0.00003 -0.00639 -0.01725 111 112 113 114 111 21 H 1S 0.19248 112 2S 0.10074 0.15956 113 22 H 1S -0.00026 -0.00758 0.19304 114 2S -0.00775 -0.02657 0.10260 0.16561 Gross orbital populations: 1 1 1 C 1S 1.98882 2 2S 0.37552 3 2PX 0.55853 4 2PY 0.49176 5 2PZ 0.51446 6 3S 1.04691 7 3PX 0.35672 8 3PY 0.53594 9 3PZ 0.58579 10 2 H 1S 0.47430 11 2S 0.30793 12 3 H 1S 0.47203 13 2S 0.26611 14 4 C 1S 1.98959 15 2S 0.37334 16 2PX 0.59732 17 2PY 0.48990 18 2PZ 0.50877 19 3S 1.02999 20 3PX 0.33308 21 3PY 0.52663 22 3PZ 0.54043 23 5 H 1S 0.47170 24 2S 0.26036 25 6 C 1S 1.98765 26 2S 0.42602 27 2PX 0.61997 28 2PY 0.45298 29 2PZ 0.47026 30 3S 0.72617 31 3PX 0.08831 32 3PY 0.42882 33 3PZ 0.42024 34 7 H 1S 0.49001 35 2S 0.34199 36 8 O 1S 1.98714 37 2S 0.42970 38 2PX 0.66869 39 2PY 0.69204 40 2PZ 0.71009 41 3S 1.55110 42 3PX 0.77020 43 3PY 0.87153 44 3PZ 0.88412 45 9 C 1S 1.98884 46 2S 0.38321 47 2PX 0.59373 48 2PY 0.48014 49 2PZ 0.48539 50 3S 1.03237 51 3PX 0.46746 52 3PY 0.48854 53 3PZ 0.50962 54 10 H 1S 0.47886 55 2S 0.29572 56 11 H 1S 0.47495 57 2S 0.27806 58 12 C 1S 1.98820 59 2S 0.39562 60 2PX 0.59242 61 2PY 0.55610 62 2PZ 0.49109 63 3S 0.90564 64 3PX 0.41116 65 3PY 0.33455 66 3PZ 0.59865 67 13 H 1S 0.47271 68 2S 0.27143 69 14 C 1S 1.98809 70 2S 0.39390 71 2PX 0.59495 72 2PY 0.54356 73 2PZ 0.48851 74 3S 0.89699 75 3PX 0.27577 76 3PY 0.50972 77 3PZ 0.54868 78 15 H 1S 0.47714 79 2S 0.28646 80 16 C 1S 1.98877 81 2S 0.39517 82 2PX 0.43071 83 2PY 0.56646 84 2PZ 0.51328 85 3S 0.84935 86 3PX 0.22878 87 3PY 0.36062 88 3PZ 0.48993 89 17 H 1S 0.48372 90 2S 0.27793 91 18 O 1S 1.98621 92 2S 0.40830 93 2PX 0.64454 94 2PY 0.69902 95 2PZ 0.75420 96 3S 1.52090 97 3PX 0.82245 98 3PY 0.88125 99 3PZ 0.96195 100 19 C 1S 1.98745 101 2S 0.36974 102 2PX 0.55091 103 2PY 0.47956 104 2PZ 0.53757 105 3S 1.03639 106 3PX 0.50424 107 3PY 0.35343 108 3PZ 0.45117 109 20 H 1S 0.48355 110 2S 0.28241 111 21 H 1S 0.48552 112 2S 0.31552 113 22 H 1S 0.48667 114 2S 0.32112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485558 0.394498 0.389633 0.304127 -0.028429 -0.059463 2 H 0.394498 0.474382 -0.021271 -0.058830 0.001751 -0.000354 3 H 0.389633 -0.021271 0.423945 -0.037502 -0.001674 0.001738 4 C 0.304127 -0.058830 -0.037502 5.870882 0.389549 0.176377 5 H -0.028429 0.001751 -0.001674 0.389549 0.410202 -0.033301 6 C -0.059463 -0.000354 0.001738 0.176377 -0.033301 4.673236 7 H 0.015761 0.002752 0.000027 -0.133415 0.002751 0.360791 8 O 0.002155 -0.000003 -0.000013 -0.073711 0.000268 0.519240 9 C -0.027699 0.001158 0.001178 0.054190 -0.007570 -0.015478 10 H -0.003444 0.000123 0.000012 -0.016337 0.000513 -0.005135 11 H 0.000547 -0.000006 -0.000010 -0.008038 0.000336 0.001332 12 C -0.030700 0.000795 -0.006391 -0.025321 0.000449 -0.000029 13 H 0.000510 -0.000014 0.000208 0.000034 0.000001 0.000001 14 C -0.023146 0.000116 0.000941 -0.031611 -0.003302 0.000355 15 H -0.000084 0.000000 0.000008 0.000649 0.000027 -0.000011 16 C 0.067620 -0.012232 -0.015993 -0.018477 0.000495 0.000892 17 H -0.022727 -0.002110 0.001245 -0.004030 -0.000004 0.000245 18 O -0.011122 0.000148 0.002130 0.000576 -0.000001 -0.000003 19 C -0.000276 0.000336 -0.000048 0.000023 0.000000 0.000000 20 H -0.000029 0.000006 -0.000013 0.000000 0.000000 0.000000 21 H -0.000134 -0.000013 0.000019 0.000008 0.000000 0.000000 22 H 0.001297 0.000997 -0.000039 -0.000104 0.000000 0.000004 7 8 9 10 11 12 1 C 0.015761 0.002155 -0.027699 -0.003444 0.000547 -0.030700 2 H 0.002752 -0.000003 0.001158 0.000123 -0.000006 0.000795 3 H 0.000027 -0.000013 0.001178 0.000012 -0.000010 -0.006391 4 C -0.133415 -0.073711 0.054190 -0.016337 -0.008038 -0.025321 5 H 0.002751 0.000268 -0.007570 0.000513 0.000336 0.000449 6 C 0.360791 0.519240 -0.015478 -0.005135 0.001332 -0.000029 7 H 0.640424 -0.058482 0.000583 0.000709 0.000290 0.000011 8 O -0.058482 8.175330 -0.001711 -0.000242 0.001736 0.000001 9 C 0.000583 -0.001711 5.352494 0.399644 0.386557 -0.099178 10 H 0.000709 -0.000242 0.399644 0.471411 -0.021575 0.001053 11 H 0.000290 0.001736 0.386557 -0.021575 0.432183 0.002985 12 C 0.000011 0.000001 -0.099178 0.001053 0.002985 5.295353 13 H 0.000000 0.000000 0.002076 0.000037 -0.000031 0.394974 14 C -0.000090 0.000046 0.446737 -0.057547 -0.041055 0.400120 15 H 0.000000 0.000000 -0.036834 0.001789 -0.002350 -0.036805 16 C -0.000342 -0.000001 -0.027527 -0.000633 0.000131 0.472359 17 H 0.000237 0.000001 0.000640 0.004219 -0.000019 -0.059682 18 O 0.000000 0.000000 0.000042 -0.000002 0.000000 -0.038687 19 C -0.000002 0.000000 0.000004 -0.000006 0.000000 0.002137 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000253 22 H 0.000000 0.000000 -0.000009 0.000000 0.000000 -0.000276 13 14 15 16 17 18 1 C 0.000510 -0.023146 -0.000084 0.067620 -0.022727 -0.011122 2 H -0.000014 0.000116 0.000000 -0.012232 -0.002110 0.000148 3 H 0.000208 0.000941 0.000008 -0.015993 0.001245 0.002130 4 C 0.000034 -0.031611 0.000649 -0.018477 -0.004030 0.000576 5 H 0.000001 -0.003302 0.000027 0.000495 -0.000004 -0.000001 6 C 0.000001 0.000355 -0.000011 0.000892 0.000245 -0.000003 7 H 0.000000 -0.000090 0.000000 -0.000342 0.000237 0.000000 8 O 0.000000 0.000046 0.000000 -0.000001 0.000001 0.000000 9 C 0.002076 0.446737 -0.036834 -0.027527 0.000640 0.000042 10 H 0.000037 -0.057547 0.001789 -0.000633 0.004219 -0.000002 11 H -0.000031 -0.041055 -0.002350 0.000131 -0.000019 0.000000 12 C 0.394974 0.400120 -0.036805 0.472359 -0.059682 -0.038687 13 H 0.414537 -0.029684 -0.001731 -0.038868 0.002250 -0.000174 14 C -0.029684 5.265572 0.404246 -0.097898 0.004415 0.002101 15 H -0.001731 0.404246 0.432228 0.002428 0.000047 -0.000009 16 C -0.038868 -0.097898 0.002428 4.975632 0.374454 0.216868 17 H 0.002250 0.004415 0.000047 0.374454 0.497798 -0.036561 18 O -0.000174 0.002101 -0.000009 0.216868 -0.036561 8.410606 19 C -0.000003 -0.000140 0.000000 -0.070738 -0.003614 0.223874 20 H -0.000008 0.000001 0.000000 0.003540 -0.000219 -0.023890 21 H 0.000016 -0.000003 0.000000 -0.003814 0.003255 -0.033134 22 H 0.000004 0.000013 0.000000 -0.004810 0.001816 -0.033946 19 20 21 22 1 C -0.000276 -0.000029 -0.000134 0.001297 2 H 0.000336 0.000006 -0.000013 0.000997 3 H -0.000048 -0.000013 0.000019 -0.000039 4 C 0.000023 0.000000 0.000008 -0.000104 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000004 7 H -0.000002 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000004 0.000000 0.000000 -0.000009 10 H -0.000006 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.002137 -0.000014 0.000253 -0.000276 13 H -0.000003 -0.000008 0.000016 0.000004 14 C -0.000140 0.000001 -0.000003 0.000013 15 H 0.000000 0.000000 0.000000 0.000000 16 C -0.070738 0.003540 -0.003814 -0.004810 17 H -0.003614 -0.000219 0.003255 0.001816 18 O 0.223874 -0.023890 -0.033134 -0.033946 19 C 5.035836 0.381183 0.351819 0.350071 20 H 0.381183 0.462917 -0.028587 -0.028924 21 H 0.351819 -0.028587 0.553517 -0.042159 22 H 0.350071 -0.028924 -0.042159 0.563848 Mulliken atomic charges: 1 1 C -0.454455 2 H 0.217771 3 H 0.261869 4 C -0.389036 5 H 0.267939 6 C 0.379563 7 H 0.167995 8 O -0.564614 9 C -0.429298 10 H 0.225411 11 H 0.246986 12 C -0.273409 13 H 0.255864 14 C -0.240185 15 H 0.236403 16 C 0.176915 17 H 0.238343 18 O -0.678818 19 C -0.270455 20 H 0.234036 21 H 0.198958 22 H 0.192216 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025185 4 C -0.121096 6 C 0.547558 8 O -0.564614 9 C 0.043100 12 C -0.017545 14 C -0.003782 16 C 0.415258 18 O -0.678818 19 C 0.354754 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1831.3559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8872 Y= -0.7995 Z= -0.9628 Tot= 4.0837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.9879 YY= -58.0293 ZZ= -60.1502 XY= 9.7654 XZ= 3.8437 YZ= 3.8775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2654 YY= 6.6931 ZZ= 4.5723 XY= 9.7654 XZ= 3.8437 YZ= 3.8775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.5831 YYY= -8.2708 ZZZ= -0.0247 XYY= -6.7205 XXY= 2.5508 XXZ= -4.1673 XZZ= -0.7151 YZZ= -2.9752 YYZ= 5.3512 XYZ= -5.1129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1772.3628 YYYY= -596.6346 ZZZZ= -180.6391 XXXY= 137.5766 XXXZ= 43.1138 YYYX= 11.6677 YYYZ= 29.6663 ZZZX= -4.0876 ZZZY= 9.7977 XXYY= -341.3436 XXZZ= -282.4049 YYZZ= -138.9724 XXYZ= 4.6203 YYXZ= -4.4465 ZZXY= 0.9190 N-N= 5.195020780194D+02 E-N=-2.107831389864D+03 KE= 4.559591125784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.483247 28.926790 2 O -20.443370 28.929773 3 O -11.267135 15.870843 4 O -11.259961 15.880784 5 O -11.237993 15.874343 6 O -11.188608 15.877903 7 O -11.184215 15.877060 8 O -11.182052 15.877601 9 O -11.175067 15.873173 10 O -11.172879 15.872435 11 O -1.398611 2.519300 12 O -1.388635 2.692575 13 O -1.120614 1.477949 14 O -1.060849 1.565780 15 O -1.010475 1.562066 16 O -0.940912 1.564382 17 O -0.875133 1.582634 18 O -0.854684 1.468253 19 O -0.780715 1.262394 20 O -0.752666 1.307597 21 O -0.704098 1.302950 22 O -0.666537 1.286885 23 O -0.660228 1.373724 24 O -0.644431 1.369614 25 O -0.638999 1.652589 26 O -0.628260 1.276051 27 O -0.591876 1.351976 28 O -0.575565 1.746254 29 O -0.552060 1.217163 30 O -0.538525 1.208535 31 O -0.535125 1.306884 32 O -0.522617 1.386382 33 O -0.507916 1.585198 34 O -0.486426 1.855864 35 O -0.451655 1.565757 36 O -0.404555 2.068361 37 O -0.322266 1.215734 38 O -0.301124 1.345998 39 V 0.101405 1.468433 40 V 0.141203 1.407294 41 V 0.219100 1.445277 42 V 0.237909 1.023714 43 V 0.262523 1.058647 44 V 0.276402 1.075920 45 V 0.293834 1.074130 46 V 0.308429 1.047056 47 V 0.322485 1.079873 48 V 0.324780 1.586661 49 V 0.333025 1.182450 50 V 0.346977 1.535475 51 V 0.361525 1.066182 52 V 0.379008 1.224641 53 V 0.389340 1.193699 54 V 0.399780 1.195969 55 V 0.432171 1.319369 56 V 0.471317 1.557113 57 V 0.499716 1.933348 58 V 0.536774 2.142019 59 V 0.552325 1.703002 60 V 0.598916 1.728637 61 V 0.624918 1.900986 62 V 0.675145 1.929684 63 V 0.858513 2.247871 64 V 0.896987 2.150660 65 V 0.911643 2.402771 66 V 0.928313 2.520030 67 V 0.943325 2.558611 68 V 0.952884 2.374660 69 V 0.960246 2.570255 70 V 1.003186 2.400199 71 V 1.013478 2.701890 72 V 1.032717 2.525465 73 V 1.054069 2.766021 74 V 1.056231 2.617179 75 V 1.063633 2.554652 76 V 1.090676 2.789815 77 V 1.110818 3.015646 78 V 1.138620 3.283697 79 V 1.166397 2.834176 80 V 1.192799 2.989361 81 V 1.246947 2.954895 82 V 1.278288 2.949256 83 V 1.288389 3.142348 84 V 1.292914 3.281990 85 V 1.307766 3.114297 86 V 1.317382 3.182343 87 V 1.318828 3.236764 88 V 1.330920 3.187018 89 V 1.367706 3.217319 90 V 1.386761 3.136360 91 V 1.415147 3.083133 92 V 1.418807 2.940755 93 V 1.431306 2.987688 94 V 1.439438 3.138899 95 V 1.515843 2.884943 96 V 1.583530 3.030227 97 V 1.608040 2.902267 98 V 1.659288 2.906521 99 V 1.757960 3.029669 100 V 1.827940 3.462151 101 V 1.883316 3.599732 102 V 1.922953 4.642849 103 V 1.939276 4.449405 104 V 1.958083 3.917869 105 V 1.968036 4.763479 106 V 1.986549 4.066255 107 V 2.070704 4.699924 108 V 2.114311 4.389298 109 V 2.274586 3.474829 110 V 2.349069 3.642928 111 V 2.450882 5.385981 112 V 2.862277 4.007185 113 V 3.523128 6.708688 114 V 3.606315 6.674026 Total kinetic energy from orbitals= 4.559591125784D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 40576 in NPA, 52819 in NBO ( 33552941 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99860 -11.02078 2 C 1 S Val( 2S) 1.05175 -0.26336 3 C 1 S Ryd( 3S) 0.00187 2.07551 4 C 1 px Val( 2p) 1.09142 -0.07412 5 C 1 px Ryd( 3p) 0.00424 1.04517 6 C 1 py Val( 2p) 1.11625 -0.06892 7 C 1 py Ryd( 3p) 0.00474 1.16274 8 C 1 pz Val( 2p) 1.18137 -0.07830 9 C 1 pz Ryd( 3p) 0.00486 1.22090 10 H 2 S Val( 1S) 0.77680 0.14700 11 H 2 S Ryd( 2S) 0.00109 0.99946 12 H 3 S Val( 1S) 0.74205 0.19841 13 H 3 S Ryd( 2S) 0.00126 0.94370 14 C 4 S Cor( 1S) 1.99840 -11.01174 15 C 4 S Val( 2S) 1.00477 -0.24435 16 C 4 S Ryd( 3S) 0.00147 2.11418 17 C 4 px Val( 2p) 1.11938 -0.08026 18 C 4 px Ryd( 3p) 0.00627 1.17744 19 C 4 py Val( 2p) 1.10780 -0.07881 20 C 4 py Ryd( 3p) 0.00338 1.26302 21 C 4 pz Val( 2p) 1.14152 -0.07740 22 C 4 pz Ryd( 3p) 0.00466 1.28231 23 H 5 S Val( 1S) 0.73327 0.21821 24 H 5 S Ryd( 2S) 0.00151 0.92512 25 C 6 S Cor( 1S) 1.99899 -11.12322 26 C 6 S Val( 2S) 0.91724 -0.20700 27 C 6 S Ryd( 3S) 0.00474 1.66024 28 C 6 px Val( 2p) 0.80765 0.04572 29 C 6 px Ryd( 3p) 0.02172 1.05033 30 C 6 py Val( 2p) 0.91136 -0.03836 31 C 6 py Ryd( 3p) 0.00370 1.10063 32 C 6 pz Val( 2p) 0.92749 -0.04028 33 C 6 pz Ryd( 3p) 0.00317 1.05995 34 H 7 S Val( 1S) 0.85647 0.09246 35 H 7 S Ryd( 2S) 0.00372 0.94216 36 O 8 S Cor( 1S) 1.99965 -20.10457 37 O 8 S Val( 2S) 1.70147 -1.19024 38 O 8 S Ryd( 3S) 0.00018 3.48211 39 O 8 px Val( 2p) 1.60531 -0.41228 40 O 8 px Ryd( 3p) 0.00024 1.90394 41 O 8 py Val( 2p) 1.60878 -0.34166 42 O 8 py Ryd( 3p) 0.00108 1.96246 43 O 8 pz Val( 2p) 1.63978 -0.34982 44 O 8 pz Ryd( 3p) 0.00122 1.96895 45 C 9 S Cor( 1S) 1.99866 -11.02683 46 C 9 S Val( 2S) 1.04919 -0.25403 47 C 9 S Ryd( 3S) 0.00135 2.05072 48 C 9 px Val( 2p) 1.20230 -0.07523 49 C 9 px Ryd( 3p) 0.00421 1.18763 50 C 9 py Val( 2p) 1.05783 -0.06048 51 C 9 py Ryd( 3p) 0.00599 1.18742 52 C 9 pz Val( 2p) 1.07742 -0.06790 53 C 9 pz Ryd( 3p) 0.00318 1.08085 54 H 10 S Val( 1S) 0.77985 0.15114 55 H 10 S Ryd( 2S) 0.00115 1.02080 56 H 11 S Val( 1S) 0.75376 0.18748 57 H 11 S Ryd( 2S) 0.00105 0.91840 58 C 12 S Cor( 1S) 1.99845 -10.98966 59 C 12 S Val( 2S) 0.93872 -0.16467 60 C 12 S Ryd( 3S) 0.00101 1.85821 61 C 12 px Val( 2p) 1.14001 -0.05400 62 C 12 px Ryd( 3p) 0.00414 1.19166 63 C 12 py Val( 2p) 1.08533 -0.05706 64 C 12 py Ryd( 3p) 0.00662 1.13686 65 C 12 pz Val( 2p) 1.12463 -0.07440 66 C 12 pz Ryd( 3p) 0.00403 1.22748 67 H 13 S Val( 1S) 0.74580 0.20248 68 H 13 S Ryd( 2S) 0.00126 0.89285 69 C 14 S Cor( 1S) 1.99853 -10.99364 70 C 14 S Val( 2S) 0.93266 -0.16013 71 C 14 S Ryd( 3S) 0.00079 1.85613 72 C 14 px Val( 2p) 1.07729 -0.03622 73 C 14 px Ryd( 3p) 0.00596 1.08257 74 C 14 py Val( 2p) 1.15801 -0.06004 75 C 14 py Ryd( 3p) 0.00429 1.31282 76 C 14 pz Val( 2p) 1.08854 -0.06916 77 C 14 pz Ryd( 3p) 0.00360 1.16896 78 H 15 S Val( 1S) 0.75892 0.19433 79 H 15 S Ryd( 2S) 0.00076 0.88570 80 C 16 S Cor( 1S) 1.99837 -11.11645 81 C 16 S Val( 2S) 0.95312 -0.22723 82 C 16 S Ryd( 3S) 0.00236 2.02907 83 C 16 px Val( 2p) 0.76439 0.00141 84 C 16 px Ryd( 3p) 0.00686 1.22447 85 C 16 py Val( 2p) 1.03107 -0.07387 86 C 16 py Ryd( 3p) 0.00435 1.11165 87 C 16 pz Val( 2p) 1.07435 -0.07266 88 C 16 pz Ryd( 3p) 0.00356 1.21574 89 H 17 S Val( 1S) 0.78054 0.13951 90 H 17 S Ryd( 2S) 0.00161 0.98614 91 O 18 S Cor( 1S) 1.99968 -20.21334 92 O 18 S Val( 2S) 1.60525 -1.14470 93 O 18 S Ryd( 3S) 0.00016 3.43753 94 O 18 px Val( 2p) 1.55391 -0.38389 95 O 18 px Ryd( 3p) 0.00096 2.13402 96 O 18 py Val( 2p) 1.64445 -0.40384 97 O 18 py Ryd( 3p) 0.00133 2.15622 98 O 18 pz Val( 2p) 1.77542 -0.45072 99 O 18 pz Ryd( 3p) 0.00154 2.00208 100 C 19 S Cor( 1S) 1.99876 -11.11210 101 C 19 S Val( 2S) 1.09798 -0.31570 102 C 19 S Ryd( 3S) 0.00055 1.93412 103 C 19 px Val( 2p) 1.14881 -0.10139 104 C 19 px Ryd( 3p) 0.00150 1.05965 105 C 19 py Val( 2p) 0.93418 -0.04898 106 C 19 py Ryd( 3p) 0.00136 0.97839 107 C 19 pz Val( 2p) 1.09516 -0.08224 108 C 19 pz Ryd( 3p) 0.00172 0.97731 109 H 20 S Val( 1S) 0.77368 0.14728 110 H 20 S Ryd( 2S) 0.00058 0.88728 111 H 21 S Val( 1S) 0.80284 0.11347 112 H 21 S Ryd( 2S) 0.00166 0.91958 113 H 22 S Val( 1S) 0.80835 0.10768 114 H 22 S Ryd( 2S) 0.00159 0.95299 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45510 1.99860 4.44079 0.01571 6.45510 H 2 0.22210 0.00000 0.77680 0.00109 0.77790 H 3 0.25668 0.00000 0.74205 0.00126 0.74332 C 4 -0.38765 1.99840 4.37347 0.01578 6.38765 H 5 0.26522 0.00000 0.73327 0.00151 0.73478 C 6 0.40394 1.99899 3.56374 0.03333 5.59606 H 7 0.13981 0.00000 0.85647 0.00372 0.86019 O 8 -0.55770 1.99965 6.55535 0.00271 8.55770 C 9 -0.40012 1.99866 4.38674 0.01473 6.40012 H 10 0.21900 0.00000 0.77985 0.00115 0.78100 H 11 0.24519 0.00000 0.75376 0.00105 0.75481 C 12 -0.30295 1.99845 4.28870 0.01580 6.30295 H 13 0.25294 0.00000 0.74580 0.00126 0.74706 C 14 -0.26968 1.99853 4.25651 0.01463 6.26968 H 15 0.24032 0.00000 0.75892 0.00076 0.75968 C 16 0.16158 1.99837 3.82293 0.01712 5.83842 H 17 0.21784 0.00000 0.78054 0.00161 0.78216 O 18 -0.58270 1.99968 6.57903 0.00399 8.58270 C 19 -0.28002 1.99876 4.27613 0.00512 6.28002 H 20 0.22573 0.00000 0.77368 0.00058 0.77427 H 21 0.19550 0.00000 0.80284 0.00166 0.80450 H 22 0.19006 0.00000 0.80835 0.00159 0.80994 ======================================================================= * Total * 0.00000 19.98809 55.85572 0.15619 76.00000 Natural Population -------------------------------------------------------- Core 19.98809 ( 99.9404% of 20) Valence 55.85572 ( 99.7424% of 56) Natural Minimal Basis 75.84381 ( 99.7945% of 76) Natural Rydberg Basis 0.15619 ( 0.2055% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.39)3p( 0.01) H 2 1S( 0.78) H 3 1S( 0.74) C 4 [core]2S( 1.00)2p( 3.37)3p( 0.01) H 5 1S( 0.73) C 6 [core]2S( 0.92)2p( 2.65)3p( 0.03) H 7 1S( 0.86) O 8 [core]2S( 1.70)2p( 4.85) C 9 [core]2S( 1.05)2p( 3.34)3p( 0.01) H 10 1S( 0.78) H 11 1S( 0.75) C 12 [core]2S( 0.94)2p( 3.35)3p( 0.01) H 13 1S( 0.75) C 14 [core]2S( 0.93)2p( 3.32)3p( 0.01) H 15 1S( 0.76) C 16 [core]2S( 0.95)2p( 2.87)3p( 0.01) H 17 1S( 0.78) O 18 [core]2S( 1.61)2p( 4.97) C 19 [core]2S( 1.10)2p( 3.18) H 20 1S( 0.77) H 21 1S( 0.80) H 22 1S( 0.81) 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 72.66999 3.33001 10 22 0 6 3 3 0.52 2(2) 1.90 72.66999 3.33001 10 22 0 6 3 3 0.52 3(1) 1.80 72.59666 3.40334 10 21 0 7 3 3 0.52 4(2) 1.80 72.59666 3.40334 10 21 0 7 3 3 0.52 5(1) 1.70 73.94720 2.05280 10 23 0 5 1 3 0.44 6(2) 1.70 73.94720 2.05280 10 23 0 5 1 3 0.44 7(1) 1.60 74.57018 1.42982 10 24 0 4 0 3 0.37 8(2) 1.60 74.57018 1.42982 10 24 0 4 0 3 0.37 9(1) 1.50 74.25493 1.74507 10 24 0 4 0 3 0.52 10(2) 1.50 73.80385 2.19615 10 23 0 5 1 3 0.48 11(3) 1.50 74.57018 1.42982 10 24 0 4 0 3 0.37 12(4) 1.50 74.25493 1.74507 10 24 0 4 0 3 0.52 13(5) 1.50 73.80385 2.19615 10 23 0 5 1 3 0.48 14(6) 1.50 74.57018 1.42982 10 24 0 4 0 3 0.37 15(1) 1.60 74.57018 1.42982 10 24 0 4 0 3 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 19.98807 ( 99.940% of 20) Valence Lewis 54.58211 ( 97.468% of 56) ================== ============================ Total Lewis 74.57018 ( 98.119% of 76) ----------------------------------------------------- Valence non-Lewis 1.32579 ( 1.744% of 76) Rydberg non-Lewis 0.10403 ( 0.137% of 76) ================== ============================ Total non-Lewis 1.42982 ( 1.881% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98307) BD ( 1) C 1 - H 2 ( 61.11%) 0.7818* C 1 s( 29.92%)p 2.34( 70.08%) -0.0001 0.5469 -0.0101 -0.2512 -0.0116 -0.6725 -0.0125 -0.4297 0.0215 ( 38.89%) 0.6236* H 2 s(100.00%) 1.0000 0.0011 2. (1.98358) BD ( 1) C 1 - H 3 ( 62.85%) 0.7928* C 1 s( 32.21%)p 2.10( 67.79%) -0.0001 0.5675 -0.0084 -0.4296 -0.0021 0.1909 -0.0197 0.6757 0.0051 ( 37.15%) 0.6095* H 3 s(100.00%) 1.0000 0.0011 3. (1.98766) BD ( 1) C 1 - C 4 ( 49.21%) 0.7015* C 1 s( 36.31%)p 1.75( 63.69%) 0.0003 0.6021 0.0257 0.7291 0.0467 0.2954 0.0163 -0.1246 0.0015 ( 50.79%) 0.7127* C 4 s( 36.31%)p 1.75( 63.69%) 0.0001 0.6023 0.0172 -0.7481 -0.0346 -0.2584 -0.0035 0.0918 0.0285 4. (1.71106) BD ( 2) C 1 - C 4 ( 48.45%) 0.6961* C 1 s( 1.57%)p62.71( 98.43%) -0.0005 -0.1241 0.0170 0.4658 -0.0159 -0.6503 0.0299 0.5854 -0.0260 ( 51.55%) 0.7180* C 4 s( 1.06%)p93.77( 98.94%) -0.0006 -0.1018 0.0138 0.2462 -0.0088 -0.7277 0.0281 0.6305 -0.0294 5. (1.97852) BD ( 1) C 4 - H 5 ( 63.37%) 0.7960* C 4 s( 31.35%)p 2.19( 68.65%) -0.0003 0.5598 -0.0103 0.3408 -0.0045 0.5149 -0.0100 0.5523 0.0038 ( 36.63%) 0.6052* H 5 s(100.00%) 1.0000 0.0021 6. (1.98541) BD ( 1) C 4 - C 6 ( 52.53%) 0.7248* C 4 s( 31.26%)p 2.20( 68.74%) 0.0002 0.5591 0.0007 0.5112 0.0302 -0.3708 -0.0083 -0.5363 0.0037 ( 47.47%) 0.6890* C 6 s( 37.51%)p 1.67( 62.49%) 0.0004 0.6124 -0.0011 -0.4482 -0.0032 0.4142 0.0070 0.5022 0.0145 7. (1.99152) BD ( 1) C 6 - H 7 ( 58.41%) 0.7643* C 6 s( 32.11%)p 2.11( 67.89%) -0.0002 0.5661 -0.0262 -0.3207 0.0323 -0.5474 0.0011 -0.5247 -0.0020 ( 41.59%) 0.6449* H 7 s(100.00%) 0.9999 0.0104 8. (1.99837) BD ( 1) C 6 - O 8 ( 33.70%) 0.5805* C 6 s( 29.95%)p 2.34( 70.05%) 0.0000 0.5450 0.0497 0.8106 0.0977 0.1665 -0.0009 -0.0776 -0.0084 ( 66.30%) 0.8142* O 8 s( 42.66%)p 1.34( 57.34%) 0.0000 0.6531 0.0087 -0.7560 0.0065 -0.0365 0.0002 -0.0222 -0.0005 9. (1.98692) BD ( 2) C 6 - O 8 ( 34.61%) 0.5883* C 6 s( 0.24%)p99.99( 99.76%) 0.0001 -0.0488 -0.0062 -0.1766 0.0008 0.7057 -0.0511 -0.6808 0.0477 ( 65.39%) 0.8086* O 8 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0499 -0.0012 -0.0581 -0.0008 0.7238 -0.0005 -0.6858 0.0004 10. (1.97994) BD ( 1) C 9 - H 10 ( 60.93%) 0.7806* C 9 s( 31.05%)p 2.22( 68.95%) 0.0000 0.5571 -0.0104 -0.2011 0.0204 -0.5992 0.0116 -0.5376 -0.0224 ( 39.07%) 0.6251* H 10 s(100.00%) 1.0000 0.0009 11. (1.98966) BD ( 1) C 9 - H 11 ( 62.29%) 0.7893* C 9 s( 30.75%)p 2.25( 69.25%) 0.0000 0.5545 -0.0064 0.7821 0.0035 0.2820 -0.0071 -0.0317 -0.0129 ( 37.71%) 0.6141* H 11 s(100.00%) 1.0000 0.0008 12. (1.98452) BD ( 1) C 9 - C 14 ( 49.56%) 0.7040* C 9 s( 36.28%)p 1.76( 63.72%) 0.0003 0.6019 0.0230 -0.5680 -0.0259 0.4340 0.0422 0.3513 0.0177 ( 50.44%) 0.7102* C 14 s( 35.46%)p 1.82( 64.54%) 0.0000 0.5954 0.0097 0.5510 0.0390 -0.3817 0.0065 -0.4410 -0.0099 13. (1.71462) BD ( 2) C 9 - C 14 ( 47.32%) 0.6879* C 9 s( 1.87%)p52.50( 98.13%) -0.0011 -0.1364 0.0096 -0.1537 0.0102 0.6091 -0.0347 -0.7645 0.0288 ( 52.68%) 0.7258* C 14 s( 0.01%)p 1.00( 99.99%) 0.0005 0.0100 -0.0005 -0.2551 0.0070 0.5582 -0.0205 -0.7887 0.0256 14. (1.97772) BD ( 1) C 12 - H 13 ( 62.64%) 0.7915* C 12 s( 30.04%)p 2.33( 69.96%) -0.0003 0.5479 -0.0165 -0.5046 0.0092 0.3939 -0.0008 0.5380 -0.0133 ( 37.36%) 0.6112* H 13 s(100.00%) 1.0000 0.0012 15. (1.97760) BD ( 1) C 12 - C 14 ( 50.30%) 0.7092* C 12 s( 35.74%)p 1.80( 64.26%) -0.0001 0.5978 0.0080 0.7003 0.0150 0.3343 0.0388 -0.1963 0.0143 ( 49.70%) 0.7050* C 14 s( 34.74%)p 1.88( 65.26%) 0.0001 0.5894 0.0086 -0.7603 -0.0319 -0.2609 0.0152 0.0687 0.0208 16. (1.98249) BD ( 1) C 12 - C 16 ( 50.13%) 0.7080* C 12 s( 34.25%)p 1.92( 65.75%) 0.0001 0.5851 0.0125 -0.2427 -0.0332 -0.7110 -0.0274 -0.3019 0.0054 ( 49.87%) 0.7062* C 16 s( 39.02%)p 1.56( 60.98%) 0.0001 0.6244 0.0197 0.1428 -0.0138 0.7407 0.0364 0.1978 0.0051 17. (1.67090) BD ( 2) C 12 - C 16 ( 53.47%) 0.7313* C 12 s( 0.00%)p 1.00(100.00%) -0.0005 -0.0009 0.0019 0.4406 -0.0119 -0.4746 0.0156 0.7614 -0.0237 ( 46.53%) 0.6821* C 16 s( 2.72%)p35.79( 97.28%) 0.0009 0.1644 -0.0129 0.5371 -0.0246 -0.4314 0.0228 0.7046 -0.0250 18. (1.98028) BD ( 1) C 14 - H 15 ( 62.04%) 0.7877* C 14 s( 29.82%)p 2.35( 70.18%) -0.0003 0.5458 -0.0154 0.2245 -0.0041 0.6883 -0.0090 0.4212 -0.0113 ( 37.96%) 0.6161* H 15 s(100.00%) 1.0000 0.0008 19. (1.97546) BD ( 1) C 16 - H 17 ( 61.24%) 0.7826* C 16 s( 34.28%)p 1.92( 65.72%) -0.0001 0.5851 -0.0224 0.3314 -0.0149 -0.3892 0.0096 -0.6289 -0.0066 ( 38.76%) 0.6226* H 17 s(100.00%) 1.0000 0.0039 20. (1.99396) BD ( 1) C 16 - O 18 ( 32.58%) 0.5708* C 16 s( 23.88%)p 3.19( 76.12%) -0.0001 0.4883 0.0198 -0.7610 -0.0311 -0.3356 -0.0022 0.2608 0.0220 ( 67.42%) 0.8211* O 18 s( 32.08%)p 2.12( 67.92%) 0.0000 0.5664 0.0017 0.7264 -0.0078 0.2821 0.0008 -0.2679 0.0094 21. (1.99466) BD ( 1) O 18 - C 19 ( 68.17%) 0.8256* O 18 s( 28.24%)p 2.54( 71.76%) 0.0001 -0.5314 -0.0014 0.3369 0.0076 0.6309 -0.0073 0.4536 -0.0127 ( 31.83%) 0.5642* C 19 s( 19.33%)p 4.17( 80.67%) -0.0002 -0.4393 -0.0187 -0.3950 0.0139 -0.6733 -0.0151 -0.4429 -0.0279 22. (1.99466) BD ( 1) C 19 - H 20 ( 61.39%) 0.7835* C 19 s( 27.07%)p 2.69( 72.93%) 0.0000 0.5203 0.0026 -0.7288 0.0088 -0.1797 0.0066 0.4070 0.0000 ( 38.61%) 0.6214* H 20 s(100.00%) 1.0000 0.0001 23. (1.99722) BD ( 1) C 19 - H 21 ( 60.25%) 0.7762* C 19 s( 26.84%)p 2.73( 73.16%) -0.0002 -0.5180 0.0060 0.1431 0.0122 -0.2712 0.0053 0.7984 0.0014 ( 39.75%) 0.6305* H 21 s(100.00%) -1.0000 -0.0030 24. (1.99695) BD ( 1) C 19 - H 22 ( 59.97%) 0.7744* C 19 s( 26.76%)p 2.74( 73.24%) 0.0002 0.5173 -0.0058 0.5403 -0.0101 -0.6634 -0.0103 0.0138 0.0014 ( 40.03%) 0.6327* H 22 s(100.00%) 1.0000 0.0027 25. (1.99859) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0003 0.0000 26. (1.99839) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0007 0.0000 27. (1.99900) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0003 0.0000 28. (1.99964) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 29. (1.99865) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0009 0.0000 30. (1.99845) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0006 0.0000 31. (1.99853) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0006 0.0000 32. (1.99837) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0005 0.0000 0.0002 0.0000 -0.0007 0.0000 33. (1.99968) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99876) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.98358) LP ( 1) O 8 s( 57.09%)p 0.75( 42.91%) -0.0005 0.7555 -0.0051 0.6493 0.0057 0.0839 0.0001 -0.0214 -0.0004 36. (1.91306) LP ( 2) O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0049 0.0021 0.0587 -0.0004 -0.6839 -0.0007 -0.7272 -0.0011 37. (1.97122) LP ( 1) O 18 s( 39.59%)p 1.53( 60.41%) -0.0002 0.6292 -0.0015 -0.3860 -0.0042 0.3028 -0.0001 0.6029 0.0023 38. (1.89751) LP ( 2) O 18 s( 0.05%)p99.99( 99.95%) 0.0000 0.0227 -0.0002 0.4581 0.0034 -0.6562 -0.0049 0.5992 0.0050 39. (0.00475) RY*( 1) C 1 s( 1.56%)p62.97( 98.44%) 0.0000 0.0025 0.1250 -0.0078 0.2679 -0.0107 -0.5195 -0.0107 -0.8015 40. (0.00239) RY*( 2) C 1 s( 14.71%)p 5.80( 85.29%) 0.0000 0.0014 0.3835 -0.0600 0.4876 -0.0077 0.7390 -0.0075 -0.2555 41. (0.00152) RY*( 3) C 1 s( 13.07%)p 6.65( 86.93%) 0.0000 0.0272 0.3605 -0.0021 -0.8245 0.0291 0.2296 -0.0211 -0.3682 42. (0.00026) RY*( 4) C 1 s( 70.65%)p 0.42( 29.35%) 0.0000 -0.0164 0.8404 -0.0096 0.0900 -0.0095 -0.3599 0.0075 0.3945 43. (0.00110) RY*( 1) H 2 s(100.00%) -0.0011 1.0000 44. (0.00126) RY*( 1) H 3 s(100.00%) -0.0011 1.0000 45. (0.00411) RY*( 1) C 4 s( 5.27%)p17.97( 94.73%) 0.0000 -0.0064 0.2295 0.0370 -0.9552 0.0042 -0.1575 -0.0261 -0.0898 46. (0.00363) RY*( 2) C 4 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0099 0.0128 0.0247 -0.1709 0.0031 0.6309 -0.0031 0.7562 47. (0.00170) RY*( 3) C 4 s( 19.41%)p 4.15( 80.59%) 0.0000 0.0231 0.4400 -0.0121 0.0459 0.0321 0.6894 -0.0210 -0.5717 48. (0.00041) RY*( 4) C 4 s( 75.32%)p 0.33( 24.68%) 0.0000 -0.0140 0.8678 0.0105 0.2326 0.0056 -0.3177 0.0127 0.3024 49. (0.00152) RY*( 1) H 5 s(100.00%) -0.0021 1.0000 50. (0.01538) RY*( 1) C 6 s( 8.04%)p11.43( 91.96%) 0.0000 -0.0706 0.2747 -0.0836 0.9471 0.0036 0.0914 0.0163 -0.0835 51. (0.00269) RY*( 2) C 6 s( 0.21%)p99.99( 99.79%) 0.0000 -0.0043 0.0454 0.0097 -0.0293 -0.0003 0.7637 -0.0152 0.6430 52. (0.00132) RY*( 3) C 6 s( 91.33%)p 0.09( 8.67%) 0.0000 0.0075 0.9556 -0.0281 -0.2628 -0.0236 -0.1140 -0.0143 0.0561 53. (0.00096) RY*( 4) C 6 s( 0.61%)p99.99( 99.39%) 0.0000 0.0058 0.0781 -0.0125 -0.1499 0.0496 0.6267 -0.0468 -0.7575 54. (0.00381) RY*( 1) H 7 s(100.00%) -0.0104 0.9999 55. (0.00212) RY*( 1) O 8 s( 0.45%)p99.99( 99.55%) 0.0000 0.0009 0.0671 0.0006 -0.0805 -0.0006 0.6771 -0.0009 0.7284 56. (0.00019) RY*( 2) O 8 s( 0.17%)p99.99( 99.83%) 0.0000 0.0005 0.0411 0.0003 -0.1422 0.0007 0.7145 -0.0001 -0.6838 57. (0.00010) RY*( 3) O 8 s( 0.01%)p99.99( 99.99%) 0.0000 0.0085 -0.0074 -0.0013 -0.9865 -0.0001 -0.1585 0.0006 0.0391 58. (0.00001) RY*( 4) O 8 s( 99.37%)p 0.01( 0.63%) 59. (0.00412) RY*( 1) C 9 s( 1.88%)p52.10( 98.12%) 0.0000 0.0187 0.1359 -0.0105 -0.6859 -0.0184 -0.7055 0.0045 -0.1114 60. (0.00211) RY*( 2) C 9 s( 0.76%)p99.99( 99.24%) 0.0000 0.0255 0.0833 -0.0245 0.7175 0.0002 -0.6876 0.0441 0.0474 61. (0.00133) RY*( 3) C 9 s( 29.04%)p 2.44( 70.96%) 0.0000 0.0074 0.5389 0.0283 -0.0741 -0.0410 0.0446 -0.0044 0.8364 62. (0.00010) RY*( 4) C 9 s( 68.36%)p 0.46( 31.64%) 63. (0.00115) RY*( 1) H 10 s(100.00%) -0.0009 1.0000 64. (0.00105) RY*( 1) H 11 s(100.00%) -0.0008 1.0000 65. (0.00481) RY*( 1) C 12 s( 1.17%)p84.82( 98.83%) 0.0000 0.0086 0.1076 0.0320 0.2055 0.0171 -0.7799 -0.0070 -0.5801 66. (0.00399) RY*( 2) C 12 s( 0.08%)p99.99( 99.92%) 0.0000 -0.0025 0.0286 0.0251 -0.7340 0.0380 -0.5147 0.0219 0.4393 67. (0.00103) RY*( 3) C 12 s( 14.55%)p 5.87( 85.45%) 0.0000 0.0010 0.3814 -0.0016 0.5963 -0.0152 -0.2745 0.0257 0.6502 68. (0.00027) RY*( 4) C 12 s( 84.16%)p 0.19( 15.84%) 0.0000 -0.0047 0.9174 -0.0166 -0.2486 0.0180 0.2216 0.0034 -0.2163 69. (0.00126) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 70. (0.00529) RY*( 1) C 14 s( 0.59%)p99.99( 99.41%) 0.0000 0.0065 0.0764 -0.0174 -0.0866 -0.0158 -0.8057 -0.0042 -0.5804 71. (0.00330) RY*( 2) C 14 s( 0.23%)p99.99( 99.77%) 0.0000 -0.0021 0.0478 -0.0457 0.9923 0.0060 -0.0324 0.0255 -0.0958 72. (0.00076) RY*( 3) C 14 s( 15.68%)p 5.38( 84.32%) 0.0000 0.0026 0.3959 0.0208 0.0378 -0.0092 -0.5139 0.0248 0.7593 73. (0.00019) RY*( 4) C 14 s( 83.47%)p 0.20( 16.53%) 0.0000 -0.0042 0.9136 -0.0002 -0.0612 0.0233 0.2914 -0.0010 -0.2758 74. (0.00076) RY*( 1) H 15 s(100.00%) -0.0008 1.0000 75. (0.00607) RY*( 1) C 16 s( 0.85%)p99.99( 99.15%) 0.0000 -0.0345 0.0853 0.0217 -0.8567 0.0077 -0.0160 -0.0136 0.5066 76. (0.00289) RY*( 2) C 16 s( 0.44%)p99.99( 99.56%) 0.0000 -0.0253 0.0612 -0.0104 0.1664 -0.0203 0.9368 -0.0114 0.2994 77. (0.00141) RY*( 3) C 16 s( 56.82%)p 0.76( 43.18%) 0.0000 0.0136 0.7536 0.0399 0.3623 -0.0237 -0.2657 0.0039 0.4772 78. (0.00067) RY*( 4) C 16 s( 41.99%)p 1.38( 58.01%) 0.0000 -0.0193 0.6477 -0.0072 -0.3242 -0.0058 0.2226 -0.0233 -0.6518 79. (0.00163) RY*( 1) H 17 s(100.00%) -0.0039 1.0000 80. (0.00144) RY*( 1) O 18 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0082 0.0621 0.0038 -0.5007 0.0001 0.8606 0.0080 -0.0678 81. (0.00117) RY*( 2) O 18 s( 2.24%)p43.66( 97.76%) 0.0000 -0.0136 0.1490 -0.0038 0.0256 0.0081 0.0816 0.0046 0.9850 82. (0.00055) RY*( 3) O 18 s( 7.44%)p12.44( 92.56%) 0.0000 -0.0075 0.2727 -0.0024 -0.8234 -0.0010 -0.4972 0.0016 0.0212 83. (0.00008) RY*( 4) O 18 s( 89.96%)p 0.11( 10.04%) 84. (0.00164) RY*( 1) C 19 s( 8.78%)p10.39( 91.22%) 0.0000 -0.0096 0.2962 -0.0054 0.0824 -0.0252 0.6613 -0.0230 0.6833 85. (0.00116) RY*( 2) C 19 s( 9.74%)p 9.26( 90.26%) 0.0000 0.0145 0.3118 0.0177 0.8339 0.0064 0.1857 -0.0071 -0.4151 86. (0.00070) RY*( 3) C 19 s( 0.01%)p99.99( 99.99%) 0.0000 0.0001 0.0101 0.0025 -0.4486 -0.0027 0.6665 0.0021 -0.5953 87. (0.00001) RY*( 4) C 19 s( 81.46%)p 0.23( 18.54%) 88. (0.00058) RY*( 1) H 20 s(100.00%) -0.0001 1.0000 89. (0.00167) RY*( 1) H 21 s(100.00%) -0.0030 1.0000 90. (0.00159) RY*( 1) H 22 s(100.00%) -0.0027 1.0000 91. (0.00928) BD*( 1) C 1 - H 2 ( 38.89%) 0.6236* C 1 s( 29.92%)p 2.34( 70.08%) 0.0001 -0.5469 0.0101 0.2512 0.0116 0.6725 0.0125 0.4297 -0.0215 ( 61.11%) -0.7818* H 2 s(100.00%) -1.0000 -0.0011 92. (0.00815) BD*( 1) C 1 - H 3 ( 37.15%) 0.6095* C 1 s( 32.21%)p 2.10( 67.79%) 0.0001 -0.5675 0.0084 0.4296 0.0021 -0.1909 0.0197 -0.6757 -0.0051 ( 62.85%) -0.7928* H 3 s(100.00%) -1.0000 -0.0011 93. (0.01246) BD*( 1) C 1 - C 4 ( 50.79%) 0.7127* C 1 s( 36.31%)p 1.75( 63.69%) 0.0003 0.6021 0.0257 0.7291 0.0467 0.2954 0.0163 -0.1246 0.0015 ( 49.21%) -0.7015* C 4 s( 36.31%)p 1.75( 63.69%) 0.0001 0.6023 0.0172 -0.7481 -0.0346 -0.2584 -0.0035 0.0918 0.0285 94. (0.32773) BD*( 2) C 1 - C 4 ( 51.55%) 0.7180* C 1 s( 1.57%)p62.71( 98.43%) -0.0005 -0.1241 0.0170 0.4658 -0.0159 -0.6503 0.0299 0.5854 -0.0260 ( 48.45%) -0.6961* C 4 s( 1.06%)p93.77( 98.94%) -0.0006 -0.1018 0.0138 0.2462 -0.0088 -0.7277 0.0281 0.6305 -0.0294 95. (0.01338) BD*( 1) C 4 - H 5 ( 36.63%) 0.6052* C 4 s( 31.35%)p 2.19( 68.65%) 0.0003 -0.5598 0.0103 -0.3408 0.0045 -0.5149 0.0100 -0.5523 -0.0038 ( 63.37%) -0.7960* H 5 s(100.00%) -1.0000 -0.0021 96. (0.04492) BD*( 1) C 4 - C 6 ( 47.47%) 0.6890* C 4 s( 31.26%)p 2.20( 68.74%) -0.0002 -0.5591 -0.0007 -0.5112 -0.0302 0.3708 0.0083 0.5363 -0.0037 ( 52.53%) -0.7248* C 6 s( 37.51%)p 1.67( 62.49%) -0.0004 -0.6124 0.0011 0.4482 0.0032 -0.4142 -0.0070 -0.5022 -0.0145 97. (0.04824) BD*( 1) C 6 - H 7 ( 41.59%) 0.6449* C 6 s( 32.11%)p 2.11( 67.89%) 0.0002 -0.5661 0.0262 0.3207 -0.0323 0.5474 -0.0011 0.5247 0.0020 ( 58.41%) -0.7643* H 7 s(100.00%) -0.9999 -0.0104 98. (0.00411) BD*( 1) C 6 - O 8 ( 66.30%) 0.8142* C 6 s( 29.95%)p 2.34( 70.05%) 0.0000 0.5450 0.0497 0.8106 0.0977 0.1665 -0.0009 -0.0776 -0.0084 ( 33.70%) -0.5805* O 8 s( 42.66%)p 1.34( 57.34%) 0.0000 0.6531 0.0087 -0.7560 0.0065 -0.0365 0.0002 -0.0222 -0.0005 99. (0.09686) BD*( 2) C 6 - O 8 ( 65.39%) 0.8086* C 6 s( 0.24%)p99.99( 99.76%) 0.0001 -0.0488 -0.0062 -0.1766 0.0008 0.7057 -0.0511 -0.6808 0.0477 ( 34.61%) -0.5883* O 8 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0499 -0.0012 -0.0581 -0.0008 0.7238 -0.0005 -0.6858 0.0004 100. (0.01019) BD*( 1) C 9 - H 10 ( 39.07%) 0.6251* C 9 s( 31.05%)p 2.22( 68.95%) 0.0000 -0.5571 0.0104 0.2011 -0.0204 0.5992 -0.0116 0.5376 0.0224 ( 60.93%) -0.7806* H 10 s(100.00%) -1.0000 -0.0009 101. (0.00563) BD*( 1) C 9 - H 11 ( 37.71%) 0.6141* C 9 s( 30.75%)p 2.25( 69.25%) 0.0000 -0.5545 0.0064 -0.7821 -0.0035 -0.2820 0.0071 0.0317 0.0129 ( 62.29%) -0.7893* H 11 s(100.00%) -1.0000 -0.0008 102. (0.01338) BD*( 1) C 9 - C 14 ( 50.44%) 0.7102* C 9 s( 36.28%)p 1.76( 63.72%) 0.0003 0.6019 0.0230 -0.5680 -0.0259 0.4340 0.0422 0.3513 0.0177 ( 49.56%) -0.7040* C 14 s( 35.46%)p 1.82( 64.54%) 0.0000 0.5954 0.0097 0.5510 0.0390 -0.3817 0.0065 -0.4410 -0.0099 103. (0.26615) BD*( 2) C 9 - C 14 ( 52.68%) 0.7258* C 9 s( 1.87%)p52.50( 98.13%) -0.0011 -0.1364 0.0096 -0.1537 0.0102 0.6091 -0.0347 -0.7645 0.0288 ( 47.32%) -0.6879* C 14 s( 0.01%)p 1.00( 99.99%) 0.0005 0.0100 -0.0005 -0.2551 0.0070 0.5582 -0.0205 -0.7887 0.0256 104. (0.01109) BD*( 1) C 12 - H 13 ( 37.36%) 0.6112* C 12 s( 30.04%)p 2.33( 69.96%) 0.0003 -0.5479 0.0165 0.5046 -0.0092 -0.3939 0.0008 -0.5380 0.0133 ( 62.64%) -0.7915* H 13 s(100.00%) -1.0000 -0.0012 105. (0.01787) BD*( 1) C 12 - C 14 ( 49.70%) 0.7050* C 12 s( 35.74%)p 1.80( 64.26%) 0.0001 -0.5978 -0.0080 -0.7003 -0.0150 -0.3343 -0.0388 0.1963 -0.0143 ( 50.30%) -0.7092* C 14 s( 34.74%)p 1.88( 65.26%) -0.0001 -0.5894 -0.0086 0.7603 0.0319 0.2609 -0.0152 -0.0687 -0.0208 106. (0.01909) BD*( 1) C 12 - C 16 ( 49.87%) 0.7062* C 12 s( 34.25%)p 1.92( 65.75%) -0.0001 -0.5851 -0.0125 0.2427 0.0332 0.7110 0.0274 0.3019 -0.0054 ( 50.13%) -0.7080* C 16 s( 39.02%)p 1.56( 60.98%) -0.0001 -0.6244 -0.0197 -0.1428 0.0138 -0.7407 -0.0364 -0.1978 -0.0051 107. (0.32450) BD*( 2) C 12 - C 16 ( 46.53%) 0.6821* C 12 s( 0.00%)p 1.00(100.00%) 0.0005 0.0009 -0.0019 -0.4406 0.0119 0.4746 -0.0156 -0.7614 0.0237 ( 53.47%) -0.7313* C 16 s( 2.72%)p35.79( 97.28%) -0.0009 -0.1644 0.0129 -0.5371 0.0246 0.4314 -0.0228 -0.7046 0.0250 108. (0.01173) BD*( 1) C 14 - H 15 ( 37.96%) 0.6161* C 14 s( 29.82%)p 2.35( 70.18%) 0.0003 -0.5458 0.0154 -0.2245 0.0041 -0.6883 0.0090 -0.4212 0.0113 ( 62.04%) -0.7877* H 15 s(100.00%) -1.0000 -0.0008 109. (0.02421) BD*( 1) C 16 - H 17 ( 38.76%) 0.6226* C 16 s( 34.28%)p 1.92( 65.72%) 0.0001 -0.5851 0.0224 -0.3314 0.0149 0.3892 -0.0096 0.6289 0.0066 ( 61.24%) -0.7826* H 17 s(100.00%) -1.0000 -0.0039 110. (0.01645) BD*( 1) C 16 - O 18 ( 67.42%) 0.8211* C 16 s( 23.88%)p 3.19( 76.12%) -0.0001 0.4883 0.0198 -0.7610 -0.0311 -0.3356 -0.0022 0.2608 0.0220 ( 32.58%) -0.5708* O 18 s( 32.08%)p 2.12( 67.92%) 0.0000 0.5664 0.0017 0.7264 -0.0078 0.2821 0.0008 -0.2679 0.0094 111. (0.00487) BD*( 1) O 18 - C 19 ( 31.83%) 0.5642* O 18 s( 28.24%)p 2.54( 71.76%) -0.0001 0.5314 0.0014 -0.3369 -0.0076 -0.6309 0.0073 -0.4536 0.0127 ( 68.17%) -0.8256* C 19 s( 19.33%)p 4.17( 80.67%) 0.0002 0.4393 0.0187 0.3950 -0.0139 0.6733 0.0151 0.4429 0.0279 112. (0.00572) BD*( 1) C 19 - H 20 ( 38.61%) 0.6214* C 19 s( 27.07%)p 2.69( 72.93%) 0.0000 -0.5203 -0.0026 0.7288 -0.0088 0.1797 -0.0066 -0.4070 0.0000 ( 61.39%) -0.7835* H 20 s(100.00%) -1.0000 -0.0001 113. (0.01480) BD*( 1) C 19 - H 21 ( 39.75%) 0.6305* C 19 s( 26.84%)p 2.73( 73.16%) 0.0002 0.5180 -0.0060 -0.1431 -0.0122 0.2712 -0.0053 -0.7984 -0.0014 ( 60.25%) -0.7762* H 21 s(100.00%) 1.0000 0.0030 114. (0.01500) BD*( 1) C 19 - H 22 ( 40.03%) 0.6327* C 19 s( 26.76%)p 2.74( 73.24%) -0.0002 -0.5173 0.0058 -0.5403 0.0101 0.6634 0.0103 -0.0138 -0.0014 ( 59.97%) -0.7744* H 22 s(100.00%) -1.0000 -0.0027 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 118.0 252.1 119.1 249.0 2.9 -- -- -- 2. BD ( 1) C 1 - H 3 31.1 160.6 34.3 158.4 3.4 -- -- -- 3. BD ( 1) C 1 - C 4 97.8 20.6 98.4 21.9 1.4 81.7 198.5 2.1 4. BD ( 2) C 1 - C 4 97.8 20.6 126.1 125.9 97.6 129.1 108.7 96.3 5. BD ( 1) C 4 - H 5 45.9 52.4 47.5 56.3 3.3 -- -- -- 6. BD ( 1) C 4 - C 6 127.8 322.0 128.9 325.0 2.6 50.1 137.0 4.5 7. BD ( 1) C 6 - H 7 127.4 234.4 130.4 242.2 6.7 -- -- -- 8. BD ( 1) C 6 - O 8 92.3 7.1 95.3 10.3 4.4 91.7 182.8 5.9 9. BD ( 2) C 6 - O 8 92.3 7.1 47.0 285.0 85.8 46.6 274.7 86.6 10. BD ( 1) C 9 - H 10 136.4 249.1 132.3 252.9 4.9 -- -- -- 12. BD ( 1) C 9 - C 14 61.1 143.6 64.1 141.3 3.7 122.8 327.6 5.2 13. BD ( 2) C 9 - C 14 61.1 143.6 38.8 284.0 92.7 142.2 114.8 95.1 14. BD ( 1) C 12 - H 13 50.9 143.5 50.3 141.6 1.6 -- -- -- 15. BD ( 1) C 12 - C 14 99.7 22.2 102.7 27.5 6.1 83.8 197.2 6.0 16. BD ( 1) C 12 - C 16 106.9 254.7 110.6 249.5 6.2 75.6 80.6 6.2 17. BD ( 2) C 12 - C 16 106.9 254.7 40.4 313.0 84.0 44.0 321.4 93.0 19. BD ( 1) C 16 - H 17 148.0 312.1 142.1 309.8 6.0 -- -- -- 22. BD ( 1) C 19 - H 20 62.6 194.9 61.2 193.5 1.8 -- -- -- 23. BD ( 1) C 19 - H 21 160.4 124.2 158.9 120.3 2.0 -- -- -- 24. BD ( 1) C 19 - H 22 90.4 306.7 89.0 308.2 2.1 -- -- -- 35. LP ( 1) O 8 -- -- 91.9 7.3 -- -- -- -- 36. LP ( 2) O 8 -- -- 136.7 274.9 -- -- -- -- 37. LP ( 1) O 18 -- -- 39.2 142.2 -- -- -- -- 38. LP ( 2) O 18 -- -- 53.2 304.9 -- -- -- -- 94. BD*( 2) C 1 - C 4 97.8 20.6 126.1 125.9 97.6 129.1 108.7 96.3 103. BD*( 2) C 9 - C 14 61.1 143.6 38.8 284.0 92.7 142.2 114.8 95.1 107. BD*( 2) C 12 - C 16 106.9 254.7 40.4 313.0 84.0 44.0 321.4 93.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 45. RY*( 1) C 4 0.51 1.98 0.028 1. BD ( 1) C 1 - H 2 / 46. RY*( 2) C 4 2.10 2.05 0.059 1. BD ( 1) C 1 - H 2 / 93. BD*( 1) C 1 - C 4 1.82 1.55 0.047 1. BD ( 1) C 1 - H 2 / 94. BD*( 2) C 1 - C 4 0.85 0.88 0.027 1. BD ( 1) C 1 - H 2 / 95. BD*( 1) C 4 - H 5 4.35 1.48 0.072 2. BD ( 1) C 1 - H 3 / 45. RY*( 1) C 4 0.62 1.97 0.031 2. BD ( 1) C 1 - H 3 / 46. RY*( 2) C 4 1.60 2.04 0.051 2. BD ( 1) C 1 - H 3 / 93. BD*( 1) C 1 - C 4 2.84 1.54 0.059 2. BD ( 1) C 1 - H 3 / 94. BD*( 2) C 1 - C 4 0.50 0.87 0.020 2. BD ( 1) C 1 - H 3 / 96. BD*( 1) C 4 - C 6 4.40 1.41 0.071 3. BD ( 1) C 1 - C 4 / 50. RY*( 1) C 6 0.74 1.97 0.034 3. BD ( 1) C 1 - C 4 / 51. RY*( 2) C 6 1.42 2.11 0.049 3. BD ( 1) C 1 - C 4 / 52. RY*( 3) C 6 0.64 2.63 0.037 3. BD ( 1) C 1 - C 4 / 91. BD*( 1) C 1 - H 2 1.45 1.67 0.044 3. BD ( 1) C 1 - C 4 / 92. BD*( 1) C 1 - H 3 1.84 1.71 0.050 3. BD ( 1) C 1 - C 4 / 95. BD*( 1) C 4 - H 5 2.72 1.73 0.061 3. BD ( 1) C 1 - C 4 / 96. BD*( 1) C 4 - C 6 2.07 1.66 0.053 3. BD ( 1) C 1 - C 4 / 98. BD*( 1) C 6 - O 8 1.83 1.79 0.051 4. BD ( 2) C 1 - C 4 / 53. RY*( 4) C 6 0.85 1.36 0.033 4. BD ( 2) C 1 - C 4 / 99. BD*( 2) C 6 - O 8 27.49 0.52 0.112 5. BD ( 1) C 4 - H 5 / 39. RY*( 1) C 1 1.83 2.02 0.054 5. BD ( 1) C 4 - H 5 / 50. RY*( 1) C 6 1.31 1.72 0.042 5. BD ( 1) C 4 - H 5 / 91. BD*( 1) C 1 - H 2 3.58 1.42 0.064 5. BD ( 1) C 4 - H 5 / 93. BD*( 1) C 1 - C 4 3.06 1.54 0.061 5. BD ( 1) C 4 - H 5 / 96. BD*( 1) C 4 - C 6 0.52 1.41 0.024 5. BD ( 1) C 4 - H 5 / 97. BD*( 1) C 6 - H 7 2.57 1.39 0.054 5. BD ( 1) C 4 - H 5 / 98. BD*( 1) C 6 - O 8 0.50 1.54 0.025 6. BD ( 1) C 4 - C 6 / 39. RY*( 1) C 1 2.90 2.21 0.072 6. BD ( 1) C 4 - C 6 / 55. RY*( 1) O 8 1.64 2.93 0.062 6. BD ( 1) C 4 - C 6 / 92. BD*( 1) C 1 - H 3 2.12 1.65 0.053 6. BD ( 1) C 4 - C 6 / 93. BD*( 1) C 1 - C 4 3.09 1.73 0.065 6. BD ( 1) C 4 - C 6 / 94. BD*( 2) C 1 - C 4 0.51 1.06 0.023 6. BD ( 1) C 4 - C 6 / 95. BD*( 1) C 4 - H 5 0.86 1.66 0.034 6. BD ( 1) C 4 - C 6 / 98. BD*( 1) C 6 - O 8 0.65 1.73 0.030 7. BD ( 1) C 6 - H 7 / 45. RY*( 1) C 4 2.40 2.00 0.062 7. BD ( 1) C 6 - H 7 / 55. RY*( 1) O 8 1.55 2.77 0.059 7. BD ( 1) C 6 - H 7 / 95. BD*( 1) C 4 - H 5 3.35 1.51 0.063 8. BD ( 1) C 6 - O 8 / 46. RY*( 2) C 4 0.73 2.74 0.040 8. BD ( 1) C 6 - O 8 / 50. RY*( 1) C 6 1.97 2.42 0.062 8. BD ( 1) C 6 - O 8 / 93. BD*( 1) C 1 - C 4 0.92 2.24 0.041 8. BD ( 1) C 6 - O 8 / 96. BD*( 1) C 4 - C 6 0.78 2.11 0.036 9. BD ( 2) C 6 - O 8 / 94. BD*( 2) C 1 - C 4 6.12 0.66 0.062 25. CR ( 1) C 1 / 43. RY*( 1) H 2 1.51 12.02 0.120 25. CR ( 1) C 1 / 44. RY*( 1) H 3 1.68 11.96 0.126 25. CR ( 1) C 1 / 45. RY*( 1) C 4 4.00 12.28 0.198 25. CR ( 1) C 1 / 93. BD*( 1) C 1 - C 4 1.17 11.85 0.105 25. CR ( 1) C 1 / 94. BD*( 2) C 1 - C 4 1.39 11.18 0.122 25. CR ( 1) C 1 / 95. BD*( 1) C 4 - H 5 0.51 11.78 0.070 26. CR ( 1) C 4 / 40. RY*( 2) C 1 3.33 12.17 0.180 26. CR ( 1) C 4 / 41. RY*( 3) C 1 0.79 12.35 0.088 26. CR ( 1) C 4 / 49. RY*( 1) H 5 1.65 11.94 0.125 26. CR ( 1) C 4 / 50. RY*( 1) C 6 0.62 12.02 0.077 26. CR ( 1) C 4 / 51. RY*( 2) C 6 1.61 12.16 0.125 26. CR ( 1) C 4 / 52. RY*( 3) C 6 0.75 12.67 0.087 26. CR ( 1) C 4 / 93. BD*( 1) C 1 - C 4 1.03 11.84 0.099 26. CR ( 1) C 4 / 94. BD*( 2) C 1 - C 4 1.07 11.17 0.107 27. CR ( 1) C 6 / 46. RY*( 2) C 4 1.74 12.45 0.131 27. CR ( 1) C 6 / 48. RY*( 4) C 4 0.53 12.90 0.074 27. CR ( 1) C 6 / 50. RY*( 1) C 6 0.74 12.13 0.085 27. CR ( 1) C 6 / 54. RY*( 1) H 7 1.40 12.06 0.116 28. CR ( 1) O 8 / 50. RY*( 1) C 6 9.05 21.11 0.392 28. CR ( 1) O 8 / 57. RY*( 3) O 8 1.00 22.01 0.132 35. LP ( 1) O 8 / 50. RY*( 1) C 6 20.09 1.95 0.177 35. LP ( 1) O 8 / 52. RY*( 3) C 6 0.59 2.60 0.035 35. LP ( 1) O 8 / 96. BD*( 1) C 4 - C 6 1.05 1.64 0.037 35. LP ( 1) O 8 / 97. BD*( 1) C 6 - H 7 1.13 1.62 0.039 36. LP ( 2) O 8 / 96. BD*( 1) C 4 - C 6 24.84 1.13 0.151 36. LP ( 2) O 8 / 97. BD*( 1) C 6 - H 7 27.80 1.11 0.158 94. BD*( 2) C 1 - C 4 / 41. RY*( 3) C 1 1.13 1.19 0.081 94. BD*( 2) C 1 - C 4 / 47. RY*( 3) C 4 0.98 1.31 0.079 94. BD*( 2) C 1 - C 4 / 92. BD*( 1) C 1 - H 3 0.68 0.59 0.044 94. BD*( 2) C 1 - C 4 / 95. BD*( 1) C 4 - H 5 0.53 0.61 0.039 94. BD*( 2) C 1 - C 4 / 99. BD*( 2) C 6 - O 8 66.70 0.03 0.093 from unit 1 to unit 2 1. BD ( 1) C 1 - H 2 / 67. RY*( 3) C 12 0.18 1.93 0.017 1. BD ( 1) C 1 - H 2 / 76. RY*( 2) C 16 0.28 1.84 0.020 1. BD ( 1) C 1 - H 2 / 77. RY*( 3) C 16 0.60 2.53 0.035 1. BD ( 1) C 1 - H 2 / 79. RY*( 1) H 17 0.09 1.70 0.011 1. BD ( 1) C 1 - H 2 /106. BD*( 1) C 12 - C 16 0.19 1.57 0.016 1. BD ( 1) C 1 - H 2 /107. BD*( 2) C 12 - C 16 4.54 0.88 0.061 1. BD ( 1) C 1 - H 2 /110. BD*( 1) C 16 - O 18 0.10 1.27 0.010 1. BD ( 1) C 1 - H 2 /114. BD*( 1) C 19 - H 22 0.08 1.39 0.010 2. BD ( 1) C 1 - H 3 / 67. RY*( 3) C 12 0.10 1.93 0.013 2. BD ( 1) C 1 - H 3 / 75. RY*( 1) C 16 0.14 1.97 0.015 2. BD ( 1) C 1 - H 3 / 77. RY*( 3) C 16 0.65 2.53 0.036 2. BD ( 1) C 1 - H 3 /107. BD*( 2) C 12 - C 16 3.60 0.87 0.054 2. BD ( 1) C 1 - H 3 /110. BD*( 1) C 16 - O 18 0.25 1.26 0.016 3. BD ( 1) C 1 - C 4 / 59. RY*( 1) C 9 0.36 2.35 0.026 3. BD ( 1) C 1 - C 4 / 67. RY*( 3) C 12 0.07 2.18 0.011 3. BD ( 1) C 1 - C 4 / 72. RY*( 3) C 14 0.06 2.19 0.010 3. BD ( 1) C 1 - C 4 / 75. RY*( 1) C 16 0.32 2.22 0.024 3. BD ( 1) C 1 - C 4 / 76. RY*( 2) C 16 0.05 2.08 0.010 3. BD ( 1) C 1 - C 4 /103. BD*( 2) C 9 - C 14 0.79 1.14 0.029 3. BD ( 1) C 1 - C 4 /107. BD*( 2) C 12 - C 16 0.99 1.12 0.032 3. BD ( 1) C 1 - C 4 /109. BD*( 1) C 16 - H 17 0.05 1.67 0.008 4. BD ( 2) C 1 - C 4 / 59. RY*( 1) C 9 0.07 1.71 0.011 4. BD ( 2) C 1 - C 4 / 60. RY*( 2) C 9 0.43 1.39 0.024 4. BD ( 2) C 1 - C 4 / 61. RY*( 3) C 9 0.23 1.73 0.019 4. BD ( 2) C 1 - C 4 / 76. RY*( 2) C 16 0.06 1.44 0.009 4. BD ( 2) C 1 - C 4 / 77. RY*( 3) C 16 0.28 2.14 0.024 4. BD ( 2) C 1 - C 4 /100. BD*( 1) C 9 - H 10 0.43 1.04 0.020 4. BD ( 2) C 1 - C 4 /103. BD*( 2) C 9 - C 14 20.18 0.50 0.090 4. BD ( 2) C 1 - C 4 /107. BD*( 2) C 12 - C 16 27.05 0.49 0.103 4. BD ( 2) C 1 - C 4 /109. BD*( 1) C 16 - H 17 0.56 1.03 0.023 5. BD ( 1) C 4 - H 5 / 60. RY*( 2) C 9 0.20 1.77 0.017 5. BD ( 1) C 4 - H 5 / 61. RY*( 3) C 9 0.63 2.11 0.033 5. BD ( 1) C 4 - H 5 / 72. RY*( 3) C 14 0.10 1.93 0.013 5. BD ( 1) C 4 - H 5 /103. BD*( 2) C 9 - C 14 2.17 0.88 0.042 6. BD ( 1) C 4 - C 6 / 59. RY*( 1) C 9 0.25 2.29 0.021 6. BD ( 1) C 4 - C 6 / 60. RY*( 2) C 9 0.97 1.97 0.039 6. BD ( 1) C 4 - C 6 / 61. RY*( 3) C 9 0.24 2.30 0.021 6. BD ( 1) C 4 - C 6 / 62. RY*( 4) C 9 0.07 2.55 0.012 6. BD ( 1) C 4 - C 6 / 63. RY*( 1) H 10 0.16 1.92 0.016 6. BD ( 1) C 4 - C 6 / 72. RY*( 3) C 14 0.21 2.12 0.019 6. BD ( 1) C 4 - C 6 / 75. RY*( 1) C 16 0.05 2.16 0.009 6. BD ( 1) C 4 - C 6 /102. BD*( 1) C 9 - C 14 0.08 1.76 0.010 6. BD ( 1) C 4 - C 6 /103. BD*( 2) C 9 - C 14 2.43 1.07 0.049 7. BD ( 1) C 6 - H 7 / 63. RY*( 1) H 10 0.10 1.76 0.012 7. BD ( 1) C 6 - H 7 /100. BD*( 1) C 9 - H 10 0.11 1.46 0.011 9. BD ( 2) C 6 - O 8 / 64. RY*( 1) H 11 0.05 1.42 0.008 9. BD ( 2) C 6 - O 8 /102. BD*( 1) C 9 - C 14 0.24 1.36 0.016 9. BD ( 2) C 6 - O 8 /103. BD*( 2) C 9 - C 14 0.11 0.68 0.008 25. CR ( 1) C 1 / 77. RY*( 3) C 16 0.29 12.83 0.054 25. CR ( 1) C 1 /107. BD*( 2) C 12 - C 16 0.72 11.18 0.088 26. CR ( 1) C 4 / 59. RY*( 1) C 9 0.08 12.40 0.029 26. CR ( 1) C 4 / 60. RY*( 2) C 9 0.06 12.07 0.025 26. CR ( 1) C 4 / 61. RY*( 3) C 9 0.15 12.41 0.038 26. CR ( 1) C 4 /103. BD*( 2) C 9 - C 14 0.40 11.18 0.064 27. CR ( 1) C 6 / 60. RY*( 2) C 9 0.08 12.19 0.028 94. BD*( 2) C 1 - C 4 / 60. RY*( 2) C 9 0.07 0.91 0.018 94. BD*( 2) C 1 - C 4 /100. BD*( 1) C 9 - H 10 0.21 0.56 0.023 94. BD*( 2) C 1 - C 4 /103. BD*( 2) C 9 - C 14 179.18 0.02 0.088 94. BD*( 2) C 1 - C 4 /109. BD*( 1) C 16 - H 17 0.24 0.55 0.025 94. BD*( 2) C 1 - C 4 /110. BD*( 1) C 16 - O 18 0.37 0.39 0.026 from unit 2 to unit 1 10. BD ( 1) C 9 - H 10 / 45. RY*( 1) C 4 0.16 1.98 0.016 10. BD ( 1) C 9 - H 10 / 46. RY*( 2) C 4 0.12 2.05 0.014 10. BD ( 1) C 9 - H 10 / 47. RY*( 3) C 4 0.50 2.19 0.030 10. BD ( 1) C 9 - H 10 / 48. RY*( 4) C 4 0.11 2.50 0.015 10. BD ( 1) C 9 - H 10 / 53. RY*( 4) C 6 0.20 1.76 0.017 10. BD ( 1) C 9 - H 10 / 94. BD*( 2) C 1 - C 4 3.74 0.88 0.056 10. BD ( 1) C 9 - H 10 / 96. BD*( 1) C 4 - C 6 0.08 1.42 0.010 10. BD ( 1) C 9 - H 10 / 99. BD*( 2) C 6 - O 8 0.86 0.92 0.026 11. BD ( 1) C 9 - H 11 / 45. RY*( 1) C 4 0.17 1.98 0.016 11. BD ( 1) C 9 - H 11 / 47. RY*( 3) C 4 0.21 2.19 0.019 11. BD ( 1) C 9 - H 11 / 53. RY*( 4) C 6 0.12 1.75 0.013 11. BD ( 1) C 9 - H 11 / 93. BD*( 1) C 1 - C 4 0.08 1.55 0.010 11. BD ( 1) C 9 - H 11 / 94. BD*( 2) C 1 - C 4 1.17 0.87 0.031 12. BD ( 1) C 9 - C 14 / 45. RY*( 1) C 4 0.18 2.21 0.018 12. BD ( 1) C 9 - C 14 / 46. RY*( 2) C 4 0.27 2.28 0.022 12. BD ( 1) C 9 - C 14 / 47. RY*( 3) C 4 0.78 2.43 0.039 12. BD ( 1) C 9 - C 14 / 49. RY*( 1) H 5 0.09 1.88 0.012 12. BD ( 1) C 9 - C 14 / 53. RY*( 4) C 6 0.21 1.99 0.018 12. BD ( 1) C 9 - C 14 / 94. BD*( 2) C 1 - C 4 1.13 1.11 0.035 13. BD ( 2) C 9 - C 14 / 47. RY*( 3) C 4 0.65 1.80 0.033 13. BD ( 2) C 9 - C 14 / 94. BD*( 2) C 1 - C 4 31.55 0.48 0.111 13. BD ( 2) C 9 - C 14 / 95. BD*( 1) C 4 - H 5 0.12 1.09 0.011 13. BD ( 2) C 9 - C 14 / 99. BD*( 2) C 6 - O 8 0.44 0.52 0.014 15. BD ( 1) C 12 - C 14 / 39. RY*( 1) C 1 0.09 2.24 0.013 15. BD ( 1) C 12 - C 14 / 46. RY*( 2) C 4 0.12 2.25 0.015 16. BD ( 1) C 12 - C 16 / 39. RY*( 1) C 1 0.25 2.29 0.022 16. BD ( 1) C 12 - C 16 / 40. RY*( 2) C 1 0.85 2.14 0.038 16. BD ( 1) C 12 - C 16 / 41. RY*( 3) C 1 0.34 2.32 0.025 16. BD ( 1) C 12 - C 16 / 42. RY*( 4) C 1 0.07 2.65 0.012 16. BD ( 1) C 12 - C 16 / 44. RY*( 1) H 3 0.13 1.92 0.014 16. BD ( 1) C 12 - C 16 / 46. RY*( 2) C 4 0.09 2.30 0.013 16. BD ( 1) C 12 - C 16 / 94. BD*( 2) C 1 - C 4 1.75 1.13 0.043 17. BD ( 2) C 12 - C 16 / 40. RY*( 2) C 1 0.17 1.50 0.016 17. BD ( 2) C 12 - C 16 / 41. RY*( 3) C 1 1.23 1.67 0.044 17. BD ( 2) C 12 - C 16 / 92. BD*( 1) C 1 - H 3 0.27 1.08 0.017 17. BD ( 2) C 12 - C 16 / 94. BD*( 2) C 1 - C 4 43.60 0.49 0.130 17. BD ( 2) C 12 - C 16 / 99. BD*( 2) C 6 - O 8 0.12 0.52 0.008 19. BD ( 1) C 16 - H 17 / 39. RY*( 1) C 1 0.41 2.07 0.026 19. BD ( 1) C 16 - H 17 / 40. RY*( 2) C 1 0.28 1.92 0.021 19. BD ( 1) C 16 - H 17 / 41. RY*( 3) C 1 1.00 2.10 0.041 19. BD ( 1) C 16 - H 17 / 42. RY*( 4) C 1 0.09 2.44 0.013 19. BD ( 1) C 16 - H 17 / 43. RY*( 1) H 2 0.09 1.76 0.011 19. BD ( 1) C 16 - H 17 / 91. BD*( 1) C 1 - H 2 0.05 1.47 0.008 19. BD ( 1) C 16 - H 17 / 94. BD*( 2) C 1 - C 4 6.44 0.92 0.074 20. BD ( 1) C 16 - O 18 / 94. BD*( 2) C 1 - C 4 0.47 1.29 0.024 24. BD ( 1) C 19 - H 22 / 91. BD*( 1) C 1 - H 2 0.14 1.44 0.013 29. CR ( 1) C 9 / 47. RY*( 3) C 4 0.27 12.49 0.052 29. CR ( 1) C 9 / 94. BD*( 2) C 1 - C 4 0.46 11.18 0.070 32. CR ( 1) C 16 / 41. RY*( 3) C 1 0.34 12.46 0.058 32. CR ( 1) C 16 / 94. BD*( 2) C 1 - C 4 0.82 11.27 0.094 37. LP ( 1) O 18 / 92. BD*( 1) C 1 - H 3 0.07 1.52 0.009 38. LP ( 2) O 18 / 40. RY*( 2) C 1 0.12 1.64 0.013 38. LP ( 2) O 18 / 41. RY*( 3) C 1 0.19 1.82 0.017 38. LP ( 2) O 18 / 44. RY*( 1) H 3 0.07 1.42 0.009 38. LP ( 2) O 18 / 93. BD*( 1) C 1 - C 4 0.31 1.30 0.018 38. LP ( 2) O 18 / 94. BD*( 2) C 1 - C 4 0.16 0.63 0.010 103. BD*( 2) C 9 - C 14 / 95. BD*( 1) C 4 - H 5 0.08 0.59 0.016 103. BD*( 2) C 9 - C 14 / 96. BD*( 1) C 4 - C 6 0.27 0.53 0.027 103. BD*( 2) C 9 - C 14 / 99. BD*( 2) C 6 - O 8 7.85 0.02 0.025 107. BD*( 2) C 12 - C 16 / 41. RY*( 3) C 1 0.13 1.18 0.028 107. BD*( 2) C 12 - C 16 / 91. BD*( 1) C 1 - H 2 0.37 0.55 0.031 107. BD*( 2) C 12 - C 16 / 92. BD*( 1) C 1 - H 3 0.15 0.59 0.021 107. BD*( 2) C 12 - C 16 / 99. BD*( 2) C 6 - O 8 0.07 0.03 0.003 within unit 2 10. BD ( 1) C 9 - H 10 / 70. RY*( 1) C 14 0.51 2.17 0.030 10. BD ( 1) C 9 - H 10 / 71. RY*( 2) C 14 2.57 1.78 0.061 10. BD ( 1) C 9 - H 10 /102. BD*( 1) C 9 - C 14 2.10 1.58 0.052 10. BD ( 1) C 9 - H 10 /108. BD*( 1) C 14 - H 15 4.14 1.48 0.070 11. BD ( 1) C 9 - H 11 / 70. RY*( 1) C 14 1.74 2.16 0.055 11. BD ( 1) C 9 - H 11 /102. BD*( 1) C 9 - C 14 2.81 1.58 0.060 11. BD ( 1) C 9 - H 11 /103. BD*( 2) C 9 - C 14 0.57 0.89 0.022 11. BD ( 1) C 9 - H 11 /105. BD*( 1) C 12 - C 14 4.72 1.57 0.077 12. BD ( 1) C 9 - C 14 / 65. RY*( 1) C 12 3.78 2.31 0.084 12. BD ( 1) C 9 - C 14 /100. BD*( 1) C 9 - H 10 1.48 1.67 0.044 12. BD ( 1) C 9 - C 14 /101. BD*( 1) C 9 - H 11 1.96 1.70 0.052 12. BD ( 1) C 9 - C 14 /103. BD*( 2) C 9 - C 14 0.67 1.13 0.026 12. BD ( 1) C 9 - C 14 /104. BD*( 1) C 12 - H 13 2.25 1.71 0.055 12. BD ( 1) C 9 - C 14 /105. BD*( 1) C 12 - C 14 5.43 1.81 0.089 12. BD ( 1) C 9 - C 14 /108. BD*( 1) C 14 - H 15 2.28 1.71 0.056 13. BD ( 2) C 9 - C 14 / 67. RY*( 3) C 12 1.45 1.54 0.045 13. BD ( 2) C 9 - C 14 /107. BD*( 2) C 12 - C 16 38.36 0.49 0.123 14. BD ( 1) C 12 - H 13 / 70. RY*( 1) C 14 1.59 2.15 0.052 14. BD ( 1) C 12 - H 13 / 75. RY*( 1) C 16 1.19 1.96 0.043 14. BD ( 1) C 12 - H 13 / 76. RY*( 2) C 16 0.57 1.82 0.029 14. BD ( 1) C 12 - H 13 /102. BD*( 1) C 9 - C 14 4.02 1.56 0.071 14. BD ( 1) C 12 - H 13 /105. BD*( 1) C 12 - C 14 2.43 1.56 0.055 14. BD ( 1) C 12 - H 13 /106. BD*( 1) C 12 - C 16 2.21 1.55 0.052 14. BD ( 1) C 12 - H 13 /109. BD*( 1) C 16 - H 17 4.74 1.41 0.073 14. BD ( 1) C 12 - H 13 /110. BD*( 1) C 16 - O 18 2.10 1.25 0.046 15. BD ( 1) C 12 - C 14 / 59. RY*( 1) C 9 2.23 2.31 0.064 15. BD ( 1) C 12 - C 14 / 75. RY*( 1) C 16 2.09 2.19 0.061 15. BD ( 1) C 12 - C 14 / 76. RY*( 2) C 16 0.83 2.05 0.037 15. BD ( 1) C 12 - C 14 /101. BD*( 1) C 9 - H 11 2.02 1.67 0.052 15. BD ( 1) C 12 - C 14 /102. BD*( 1) C 9 - C 14 4.76 1.79 0.083 15. BD ( 1) C 12 - C 14 /104. BD*( 1) C 12 - H 13 2.15 1.69 0.054 15. BD ( 1) C 12 - C 14 /106. BD*( 1) C 12 - C 16 4.73 1.78 0.082 15. BD ( 1) C 12 - C 14 /108. BD*( 1) C 14 - H 15 1.73 1.68 0.048 15. BD ( 1) C 12 - C 14 /110. BD*( 1) C 16 - O 18 3.38 1.47 0.063 16. BD ( 1) C 12 - C 16 / 70. RY*( 1) C 14 2.89 2.42 0.075 16. BD ( 1) C 12 - C 16 / 71. RY*( 2) C 14 1.30 2.03 0.046 16. BD ( 1) C 12 - C 16 / 80. RY*( 1) O 18 0.59 2.97 0.038 16. BD ( 1) C 12 - C 16 /104. BD*( 1) C 12 - H 13 2.27 1.73 0.056 16. BD ( 1) C 12 - C 16 /105. BD*( 1) C 12 - C 14 5.12 1.83 0.086 16. BD ( 1) C 12 - C 16 /107. BD*( 2) C 12 - C 16 0.79 1.13 0.029 16. BD ( 1) C 12 - C 16 /108. BD*( 1) C 14 - H 15 1.95 1.73 0.052 16. BD ( 1) C 12 - C 16 /109. BD*( 1) C 16 - H 17 1.97 1.68 0.051 16. BD ( 1) C 12 - C 16 /111. BD*( 1) O 18 - C 19 2.11 1.44 0.049 17. BD ( 2) C 12 - C 16 / 72. RY*( 3) C 14 1.36 1.56 0.045 17. BD ( 2) C 12 - C 16 /103. BD*( 2) C 9 - C 14 38.06 0.50 0.126 17. BD ( 2) C 12 - C 16 /107. BD*( 2) C 12 - C 16 1.18 0.49 0.022 18. BD ( 1) C 14 - H 15 / 59. RY*( 1) C 9 1.50 2.09 0.050 18. BD ( 1) C 14 - H 15 / 65. RY*( 1) C 12 1.39 2.06 0.048 18. BD ( 1) C 14 - H 15 /100. BD*( 1) C 9 - H 10 4.25 1.42 0.069 18. BD ( 1) C 14 - H 15 /102. BD*( 1) C 9 - C 14 2.35 1.56 0.054 18. BD ( 1) C 14 - H 15 /105. BD*( 1) C 12 - C 14 2.11 1.56 0.051 18. BD ( 1) C 14 - H 15 /106. BD*( 1) C 12 - C 16 4.41 1.55 0.074 19. BD ( 1) C 16 - H 17 / 66. RY*( 2) C 12 3.19 1.91 0.070 19. BD ( 1) C 16 - H 17 / 85. RY*( 2) C 19 0.58 1.96 0.030 19. BD ( 1) C 16 - H 17 /104. BD*( 1) C 12 - H 13 3.34 1.52 0.064 19. BD ( 1) C 16 - H 17 /106. BD*( 1) C 12 - C 16 2.62 1.61 0.058 19. BD ( 1) C 16 - H 17 /110. BD*( 1) C 16 - O 18 1.20 1.31 0.035 20. BD ( 1) C 16 - O 18 / 65. RY*( 1) C 12 0.80 2.49 0.040 20. BD ( 1) C 16 - O 18 / 84. RY*( 1) C 19 0.76 2.14 0.036 20. BD ( 1) C 16 - O 18 / 85. RY*( 2) C 19 0.50 2.33 0.031 20. BD ( 1) C 16 - O 18 /105. BD*( 1) C 12 - C 14 2.08 1.99 0.058 20. BD ( 1) C 16 - O 18 /106. BD*( 1) C 12 - C 16 0.53 1.98 0.029 20. BD ( 1) C 16 - O 18 /112. BD*( 1) C 19 - H 20 0.78 1.84 0.034 21. BD ( 1) O 18 - C 19 / 75. RY*( 1) C 16 1.61 2.30 0.054 21. BD ( 1) O 18 - C 19 /106. BD*( 1) C 12 - C 16 2.05 1.88 0.056 22. BD ( 1) C 19 - H 20 / 82. RY*( 3) O 18 0.76 3.10 0.043 22. BD ( 1) C 19 - H 20 /110. BD*( 1) C 16 - O 18 2.98 1.28 0.055 23. BD ( 1) C 19 - H 21 /111. BD*( 1) O 18 - C 19 0.64 1.20 0.025 24. BD ( 1) C 19 - H 22 / 76. RY*( 2) C 16 0.54 1.85 0.028 24. BD ( 1) C 19 - H 22 / 80. RY*( 1) O 18 0.64 2.73 0.037 24. BD ( 1) C 19 - H 22 /111. BD*( 1) O 18 - C 19 0.63 1.20 0.025 29. CR ( 1) C 9 / 63. RY*( 1) H 10 1.55 12.05 0.122 29. CR ( 1) C 9 / 64. RY*( 1) H 11 1.69 11.94 0.127 29. CR ( 1) C 9 / 70. RY*( 1) C 14 1.08 12.47 0.104 29. CR ( 1) C 9 / 71. RY*( 2) C 14 2.55 12.08 0.157 29. CR ( 1) C 9 / 73. RY*( 4) C 14 0.54 12.72 0.074 29. CR ( 1) C 9 /102. BD*( 1) C 9 - C 14 1.22 11.88 0.108 29. CR ( 1) C 9 /103. BD*( 2) C 9 - C 14 0.61 11.20 0.079 29. CR ( 1) C 9 /105. BD*( 1) C 12 - C 14 0.54 11.88 0.071 30. CR ( 1) C 12 / 69. RY*( 1) H 13 1.68 11.88 0.126 30. CR ( 1) C 12 / 71. RY*( 2) C 14 2.61 12.05 0.158 30. CR ( 1) C 12 / 72. RY*( 3) C 14 0.69 12.21 0.082 30. CR ( 1) C 12 / 76. RY*( 2) C 16 4.54 12.11 0.209 30. CR ( 1) C 12 /106. BD*( 1) C 12 - C 16 0.73 11.84 0.083 30. CR ( 1) C 12 /109. BD*( 1) C 16 - H 17 0.59 11.69 0.074 31. CR ( 1) C 14 / 60. RY*( 2) C 9 2.67 12.06 0.160 31. CR ( 1) C 14 / 61. RY*( 3) C 9 1.80 12.40 0.133 31. CR ( 1) C 14 / 66. RY*( 2) C 12 2.53 12.14 0.157 31. CR ( 1) C 14 / 67. RY*( 3) C 12 0.78 12.20 0.087 31. CR ( 1) C 14 / 74. RY*( 1) H 15 1.59 11.88 0.123 31. CR ( 1) C 14 /102. BD*( 1) C 9 - C 14 0.77 11.85 0.085 32. CR ( 1) C 16 / 65. RY*( 1) C 12 2.31 12.47 0.152 32. CR ( 1) C 16 / 66. RY*( 2) C 12 1.42 12.26 0.118 32. CR ( 1) C 16 / 68. RY*( 4) C 12 0.53 12.81 0.074 32. CR ( 1) C 16 / 79. RY*( 1) H 17 1.52 12.10 0.121 32. CR ( 1) C 16 /106. BD*( 1) C 12 - C 16 2.37 11.96 0.151 32. CR ( 1) C 16 /107. BD*( 2) C 12 - C 16 0.53 11.27 0.075 32. CR ( 1) C 16 /110. BD*( 1) C 16 - O 18 2.39 11.66 0.150 32. CR ( 1) C 16 /111. BD*( 1) O 18 - C 19 0.75 11.58 0.083 33. CR ( 1) O 18 / 75. RY*( 1) C 16 2.94 21.47 0.225 33. CR ( 1) O 18 / 81. RY*( 2) O 18 0.54 22.26 0.098 33. CR ( 1) O 18 / 84. RY*( 1) C 19 1.61 21.22 0.165 34. CR ( 1) C 19 / 88. RY*( 1) H 20 1.70 12.00 0.127 34. CR ( 1) C 19 / 89. RY*( 1) H 21 1.51 12.03 0.120 34. CR ( 1) C 19 / 90. RY*( 1) H 22 1.50 12.06 0.120 34. CR ( 1) C 19 /110. BD*( 1) C 16 - O 18 0.67 11.66 0.079 34. CR ( 1) C 19 /111. BD*( 1) O 18 - C 19 2.19 11.58 0.142 37. LP ( 1) O 18 / 75. RY*( 1) C 16 3.64 2.03 0.077 37. LP ( 1) O 18 / 84. RY*( 1) C 19 2.06 1.79 0.055 37. LP ( 1) O 18 /106. BD*( 1) C 12 - C 16 1.37 1.62 0.042 37. LP ( 1) O 18 /109. BD*( 1) C 16 - H 17 6.99 1.48 0.091 37. LP ( 1) O 18 /112. BD*( 1) C 19 - H 20 2.57 1.48 0.055 37. LP ( 1) O 18 /113. BD*( 1) C 19 - H 21 1.13 1.45 0.036 37. LP ( 1) O 18 /114. BD*( 1) C 19 - H 22 1.60 1.45 0.043 38. LP ( 2) O 18 /106. BD*( 1) C 12 - C 16 1.48 1.32 0.040 38. LP ( 2) O 18 /107. BD*( 2) C 12 - C 16 31.63 0.63 0.134 38. LP ( 2) O 18 /113. BD*( 1) C 19 - H 21 7.34 1.15 0.084 38. LP ( 2) O 18 /114. BD*( 1) C 19 - H 22 6.78 1.15 0.081 103. BD*( 2) C 9 - C 14 / 61. RY*( 3) C 9 0.83 1.23 0.078 103. BD*( 2) C 9 - C 14 / 72. RY*( 3) C 14 1.43 1.05 0.095 103. BD*( 2) C 9 - C 14 /100. BD*( 1) C 9 - H 10 1.02 0.54 0.057 107. BD*( 2) C 12 - C 16 / 67. RY*( 3) C 12 2.03 1.05 0.102 107. BD*( 2) C 12 - C 16 / 77. RY*( 3) C 16 0.58 1.66 0.069 107. BD*( 2) C 12 - C 16 /103. BD*( 2) C 9 - C 14 411.67 0.01 0.117 107. BD*( 2) C 12 - C 16 /106. BD*( 1) C 12 - C 16 0.79 0.69 0.050 107. BD*( 2) C 12 - C 16 /109. BD*( 1) C 16 - H 17 1.96 0.55 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H4O) 1. BD ( 1) C 1 - H 2 1.98307 -0.72060 107(r),95(v),46(v),93(g) 94(g),77(r),45(v),76(r) 106(r),67(r),110(r),79(r) 114(r) 2. BD ( 1) C 1 - H 3 1.98358 -0.71614 96(v),107(r),93(g),46(v) 77(r),45(v),94(g),110(r) 75(r),67(r) 3. BD ( 1) C 1 - C 4 1.98766 -0.96556 95(g),96(g),92(g),98(v) 91(g),51(v),107(r),103(r) 50(v),52(v),59(r),75(r) 67(r),72(r),76(r),109(r) 4. BD ( 2) C 1 - C 4 1.71106 -0.32770 99(v),107(r),103(r),53(v) 109(r),100(r),60(r),77(r) 61(r),59(r),76(r) 5. BD ( 1) C 4 - H 5 1.97852 -0.71044 91(v),93(g),97(v),103(r) 39(v),50(v),61(r),96(g) 98(v),60(r),72(r) 6. BD ( 1) C 4 - C 6 1.98541 -0.90236 93(g),39(v),103(r),92(v) 55(v),60(r),95(g),98(g) 94(g),59(r),61(r),72(r) 63(r),102(r),62(r),75(r) 7. BD ( 1) C 6 - H 7 1.99152 -0.74314 95(v),45(v),55(v),100(r) 63(r) 8. BD ( 1) C 6 - O 8 1.99837 -1.41105 50(g),93(v),96(g),46(v) 9. BD ( 2) C 6 - O 8 1.98692 -0.50600 94(v),102(r),103(r),64(r) 25. CR ( 1) C 1 1.99859 -11.02061 45(v),44(v),94(g),43(v) 93(g),107(r),95(v),77(r) 109(r) 26. CR ( 1) C 4 1.99839 -11.01160 40(v),49(v),51(v),94(g) 93(g),41(v),52(v),50(v) 103(r),61(r),59(r),60(r) 27. CR ( 1) C 6 1.99900 -11.12305 46(v),54(v),50(g),48(v) 96(g),60(r) 28. CR ( 1) O 8 1.99964 -20.10629 50(v),57(g) 35. LP ( 1) O 8 1.98358 -0.94087 50(v),97(v),96(v),52(v) 36. LP ( 2) O 8 1.91306 -0.43183 97(v),96(v) 39. RY*( 1) C 1 0.00475 1.31135 40. RY*( 2) C 1 0.00239 1.16200 41. RY*( 3) C 1 0.00152 1.34100 42. RY*( 4) C 1 0.00026 1.67895 43. RY*( 1) H 2 0.00110 0.99866 44. RY*( 1) H 3 0.00126 0.94290 45. RY*( 1) C 4 0.00411 1.25729 46. RY*( 2) C 4 0.00363 1.32503 47. RY*( 3) C 4 0.00170 1.46779 48. RY*( 4) C 4 0.00041 1.77828 49. RY*( 1) H 5 0.00152 0.92356 50. RY*( 1) C 6 0.01538 1.00772 51. RY*( 2) C 6 0.00269 1.14809 52. RY*( 3) C 6 0.00132 1.66136 53. RY*( 4) C 6 0.00096 1.03461 54. RY*( 1) H 7 0.00381 0.93516 55. RY*( 1) O 8 0.00212 2.03056 56. RY*( 2) O 8 0.00019 1.91375 57. RY*( 3) O 8 0.00010 1.90344 58. RY*( 4) O 8 0.00001 3.46816 91. BD*( 1) C 1 - H 2 0.00928 0.70574 92. BD*( 1) C 1 - H 3 0.00815 0.74484 93. BD*( 1) C 1 - C 4 0.01246 0.82685 94. BD*( 2) C 1 - C 4 0.32773 0.15447 107(r),103(r),99(v),41(g) 47(g),92(g),95(g),110(r) 109(r),100(r),60(r) 95. BD*( 1) C 4 - H 5 0.01338 0.76224 96. BD*( 1) C 4 - C 6 0.04492 0.69574 97. BD*( 1) C 6 - H 7 0.04824 0.67635 98. BD*( 1) C 6 - O 8 0.00411 0.82879 99. BD*( 2) C 6 - O 8 0.09686 0.18922 ------------------------------- Total Lewis 29.49836 ( 97.9599%) Valence non-Lewis 0.56511 ( 1.8766%) Rydberg non-Lewis 0.04923 ( 0.1635%) ------------------------------- Total unit 1 30.11270 (100.0000%) Charge unit 1 -0.11270 Molecular unit 2 (C5H8O) 10. BD ( 1) C 9 - H 10 1.97994 -0.72641 94(r),108(v),71(v),102(g) 99(r),70(v),47(r),53(r) 45(r),46(r),48(r),96(r) 11. BD ( 1) C 9 - H 11 1.98966 -0.71901 105(v),102(g),70(v),94(r) 103(g),47(r),45(r),53(r) 93(r) 12. BD ( 1) C 9 - C 14 1.98452 -0.95734 105(g),65(v),108(g),104(v) 101(g),100(g),94(r),47(r) 103(g),46(r),53(r),45(r) 49(r) 13. BD ( 2) C 9 - C 14 1.71462 -0.32724 107(v),94(r),67(v),47(r) 99(r),95(r) 14. BD ( 1) C 12 - H 13 1.97772 -0.70336 109(v),102(v),105(g),106(g) 110(v),70(v),75(v),76(v) 15. BD ( 1) C 12 - C 14 1.97760 -0.92990 102(g),106(g),110(v),59(v) 104(g),75(v),101(v),108(g) 76(v),46(r),39(r) 16. BD ( 1) C 12 - C 16 1.98249 -0.97487 105(g),70(v),104(g),111(v) 94(r),109(g),108(v),71(v) 107(g),40(r),80(v),41(r) 39(r),44(r),46(r),42(r) 17. BD ( 2) C 12 - C 16 1.67090 -0.33395 94(r),103(v),72(v),41(r) 107(g),92(r),40(r),99(r) 18. BD ( 1) C 14 - H 15 1.98028 -0.70355 106(v),100(v),102(g),105(g) 59(v),65(v),107(v) 19. BD ( 1) C 16 - H 17 1.97546 -0.76243 94(r),104(v),66(v),106(g) 110(g),41(r),85(r),39(r) 40(r),43(r),42(r),91(r) 20. BD ( 1) C 16 - O 18 1.99396 -1.13317 105(v),65(v),112(v),84(v) 94(r),106(g),85(v) 21. BD ( 1) O 18 - C 19 1.99466 -1.03820 106(v),75(v) 22. BD ( 1) C 19 - H 20 1.99466 -0.73119 110(v),82(v) 23. BD ( 1) C 19 - H 21 1.99722 -0.73493 111(g) 24. BD ( 1) C 19 - H 22 1.99695 -0.73642 80(v),111(g),76(r),91(r) 29. CR ( 1) C 9 1.99865 -11.02630 71(v),64(v),63(v),102(g) 70(v),103(g),94(r),73(v) 105(v),47(r) 30. CR ( 1) C 12 1.99845 -10.98991 76(v),71(v),69(v),106(g) 72(v),109(v) 31. CR ( 1) C 14 1.99853 -10.99383 60(v),66(v),61(v),74(v) 67(v),102(g),106(v) 32. CR ( 1) C 16 1.99837 -11.11619 110(g),106(g),65(v),79(v) 66(v),94(r),111(v),107(g) 68(v),41(r) 33. CR ( 1) O 18 1.99968 -20.21391 75(v),84(v),81(g) 34. CR ( 1) C 19 1.99876 -11.11166 111(g),88(v),89(v),90(v) 110(v) 37. LP ( 1) O 18 1.97122 -0.77651 109(v),75(v),112(v),84(v) 114(v),106(v),113(v),92(r) 38. LP ( 2) O 18 1.89751 -0.47631 107(v),113(v),114(v),106(v) 93(r),41(r),94(r),40(r) 44(r) 59. RY*( 1) C 9 0.00412 1.38424 60. RY*( 2) C 9 0.00211 1.06315 61. RY*( 3) C 9 0.00133 1.40229 62. RY*( 4) C 9 0.00010 1.64678 63. RY*( 1) H 10 0.00115 1.02017 64. RY*( 1) H 11 0.00105 0.91784 65. RY*( 1) C 12 0.00481 1.35518 66. RY*( 2) C 12 0.00399 1.14310 67. RY*( 3) C 12 0.00103 1.21009 68. RY*( 4) C 12 0.00027 1.69439 69. RY*( 1) H 13 0.00126 0.89201 70. RY*( 1) C 14 0.00529 1.44295 71. RY*( 2) C 14 0.00330 1.05738 72. RY*( 3) C 14 0.00076 1.22186 73. RY*( 4) C 14 0.00019 1.68876 74. RY*( 1) H 15 0.00076 0.88515 75. RY*( 1) C 16 0.00607 1.25849 76. RY*( 2) C 16 0.00289 1.11583 77. RY*( 3) C 16 0.00141 1.81393 78. RY*( 4) C 16 0.00067 1.38383 79. RY*( 1) H 17 0.00163 0.98329 80. RY*( 1) O 18 0.00144 1.99663 81. RY*( 2) O 18 0.00117 2.04299 82. RY*( 3) O 18 0.00055 2.37214 83. RY*( 4) O 18 0.00008 3.31981 84. RY*( 1) C 19 0.00164 1.00866 85. RY*( 2) C 19 0.00116 1.20176 86. RY*( 3) C 19 0.00070 0.98974 87. RY*( 4) C 19 0.00001 1.74504 88. RY*( 1) H 20 0.00058 0.88724 89. RY*( 1) H 21 0.00167 0.91750 90. RY*( 1) H 22 0.00159 0.95112 100. BD*( 1) C 9 - H 10 0.01019 0.71340 101. BD*( 1) C 9 - H 11 0.00563 0.74280 102. BD*( 1) C 9 - C 14 0.01338 0.85837 103. BD*( 2) C 9 - C 14 0.26615 0.17048 107(v),94(r),99(r),72(g) 100(g),61(g),96(r),95(r) 104. BD*( 1) C 12 - H 13 0.01109 0.75717 105. BD*( 1) C 12 - C 14 0.01787 0.85584 106. BD*( 1) C 12 - C 16 0.01909 0.84651 107. BD*( 2) C 12 - C 16 0.32450 0.15822 94(r),103(v),67(g),109(g) 106(g),77(g),91(r),92(r) 41(r),99(r) 108. BD*( 1) C 14 - H 15 0.01173 0.75326 109. BD*( 1) C 16 - H 17 0.02421 0.70491 110. BD*( 1) C 16 - O 18 0.01645 0.54491 111. BD*( 1) O 18 - C 19 0.00487 0.46691 112. BD*( 1) C 19 - H 20 0.00572 0.70496 113. BD*( 1) C 19 - H 21 0.01480 0.67386 114. BD*( 1) C 19 - H 22 0.01500 0.67113 ------------------------------- Total Lewis 45.07182 ( 98.2229%) Valence non-Lewis 0.76068 ( 1.6577%) Rydberg non-Lewis 0.05480 ( 0.1194%) ------------------------------- Total unit 2 45.88730 (100.0000%) Charge unit 2 0.11270 1|1|UNPC-CHWS-130|SP|RHF|3-21G|C8H12O2|JG1009|23-Mar-2012|0||# rhf/3-2 1g pop=(nbo,full) geom=connectivity||Title Card Required||0,1|C,0,0.09 800144,-0.85972584,0.88945769|H,0,-0.1940038,-1.76442675,0.38423596|H, 0,-0.42328069,-0.67657327,1.8056933|C,0,1.3784483,-0.37939499,0.701099 |H,0,1.84743947,0.2296014,1.44475636|C,0,2.29308083,-1.09375236,-0.198 59609|H,0,1.7890752,-1.79872321,-0.86149637|O,0,3.49562524,-0.94387704 ,-0.24822234|C,0,1.22579539,1.37773618,-0.68423598|H,0,0.9618087,0.687 68232,-1.46083897|H,0,2.23750233,1.7323394,-0.72723495|C,0,-1.00677187 ,1.571717,0.2108793|H,0,-1.67542999,2.06669323,0.88722793|C,0,0.260559 1,2.08914577,-0.02204813|H,0,0.5450581,2.98030978,0.50490434|C,0,-1.35 340288,0.30448238,-0.18811283|H,0,-0.9723634,-0.11691953,-1.09754018|O ,0,-2.5719299,-0.19535178,0.24443218|C,0,-3.15528184,-1.27486833,-0.50 769411|H,0,-4.07972291,-1.52022041,-0.01108323|H,0,-3.35999565,-0.9739 4875,-1.52815518|H,0,-2.50822093,-2.14402256,-0.51464079||Version=IA32 W-G09RevB.01|State=1-A|HF=-456.9441433|RMSD=8.937e-009|Dipole=-1.52933 42,-0.3145571,-0.3787892|Quadrupole=-8.3755509,4.9761793,3.3993716,7.2 603457,2.8576686,2.8828151|PG=C01 [X(C8H12O2)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 14:33:35 2012.