Entering Gaussian System, Link 0=g09 Input=/work/bw1911/demonstrating/JS_Mg3_THF_OPT.com Output=/work/bw1911/demonstrating/JS_Mg3_THF_OPT.log Initial command: /apps/gaussian/g09_b01_nbo/g09/l1.exe /tmp/pbs.5772077.cx1b/Gau-18809.inp -scrdir=/tmp/pbs.5772077.cx1b/ Entering Link 1 = /apps/gaussian/g09_b01_nbo/g09/l1.exe PID= 18810. 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. 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 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: EM64L-G09RevB.01 12-Aug-2010 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7Gb %chk=JS_Mg3_THF_OPT.chk -------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read -------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- JSMg2THFNBO ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -1.72494 1.33299 -0.24938 Mg 1.83462 1.30351 0.25067 Cl 0.2907 0.98081 -1.70258 Cl -0.189 1.07144 1.71789 C 3.33047 2.76227 0.46647 H 3.87999 2.68529 1.41639 H 4.08699 2.73608 -0.33222 H 2.91633 3.77967 0.44628 C -3.1756 2.82156 -0.55008 O -2.63816 -0.53504 -0.15942 O 2.68267 -0.58836 0.25588 C -2.42648 -1.59914 0.80929 C -3.83032 -2.09322 1.13484 C 2.13506 -1.81028 -0.33091 H 1.39071 -2.21691 0.35986 H 1.6416 -1.52306 -1.26195 C 3.33494 -2.74614 -0.54217 C -3.91577 -0.72825 -0.84673 C -4.52887 -1.99296 -0.2317 H -3.67311 2.75948 -1.52903 H -3.97599 2.80367 0.20504 H -2.74478 3.83101 -0.50044 C 4.10636 -0.75525 0.50544 C 4.54102 -1.79091 -0.52289 H 4.67736 -1.31606 -1.50005 H 5.47515 -2.28685 -0.24715 H 3.41019 -3.46742 0.27809 H 3.25142 -3.30807 -1.47568 H 4.57039 0.22637 0.40035 H 4.24479 -1.11517 1.5327 H -1.87788 -1.16897 1.64804 H -1.81922 -2.38401 0.34031 H -4.30439 -1.42903 1.86501 H -3.8307 -3.10746 1.5425 H -5.61632 -1.92011 -0.15337 H -4.29385 -2.87058 -0.84288 H -4.51669 0.16722 -0.67036 H -3.71791 -0.82036 -1.91827 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -1.724941 1.332994 -0.249380 2 12 0 1.834619 1.303506 0.250667 3 17 0 0.290695 0.980814 -1.702575 4 17 0 -0.188998 1.071441 1.717885 5 6 0 3.330468 2.762272 0.466466 6 1 0 3.879993 2.685288 1.416390 7 1 0 4.086992 2.736078 -0.332216 8 1 0 2.916329 3.779670 0.446283 9 6 0 -3.175603 2.821559 -0.550075 10 8 0 -2.638160 -0.535038 -0.159423 11 8 0 2.682666 -0.588361 0.255882 12 6 0 -2.426482 -1.599144 0.809292 13 6 0 -3.830317 -2.093220 1.134840 14 6 0 2.135062 -1.810275 -0.330905 15 1 0 1.390708 -2.216910 0.359861 16 1 0 1.641599 -1.523061 -1.261950 17 6 0 3.334943 -2.746139 -0.542167 18 6 0 -3.915768 -0.728247 -0.846729 19 6 0 -4.528865 -1.992964 -0.231697 20 1 0 -3.673109 2.759475 -1.529028 21 1 0 -3.975988 2.803671 0.205039 22 1 0 -2.744782 3.831010 -0.500442 23 6 0 4.106358 -0.755245 0.505442 24 6 0 4.541020 -1.790906 -0.522893 25 1 0 4.677359 -1.316060 -1.500052 26 1 0 5.475155 -2.286848 -0.247146 27 1 0 3.410192 -3.467415 0.278085 28 1 0 3.251418 -3.308071 -1.475681 29 1 0 4.570390 0.226373 0.400352 30 1 0 4.244785 -1.115167 1.532698 31 1 0 -1.877879 -1.168973 1.648040 32 1 0 -1.819224 -2.384005 0.340312 33 1 0 -4.304393 -1.429034 1.865014 34 1 0 -3.830700 -3.107465 1.542497 35 1 0 -5.616319 -1.920114 -0.153369 36 1 0 -4.293848 -2.870583 -0.842880 37 1 0 -4.516694 0.167219 -0.670358 38 1 0 -3.717906 -0.820360 -1.918274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.594633 0.000000 3 Cl 2.509700 2.510575 0.000000 4 Cl 2.509514 2.510300 3.455122 0.000000 5 C 5.302116 2.100507 4.137457 4.100195 0.000000 6 H 6.001564 2.729796 5.051360 4.387720 1.100118 7 H 5.979471 2.732252 4.401216 5.025736 1.100412 8 H 5.292595 2.709197 4.398311 4.312138 1.098643 9 C 2.100158 5.296036 4.090455 4.138401 6.585274 10 O 2.081251 4.853264 3.641060 3.479002 6.847519 11 O 4.834656 2.073251 3.466899 3.624755 3.419172 12 C 3.195368 5.185983 4.510954 3.600542 7.230626 13 C 4.252954 6.664159 5.872252 4.859447 8.677521 14 C 4.978595 3.181843 3.615708 4.231203 4.793014 15 H 4.762380 3.549973 3.960948 3.892679 5.344744 16 H 4.529452 3.211658 2.878972 4.354531 4.919734 17 C 6.505957 4.390807 4.950169 5.665678 5.599996 18 C 3.066800 6.196713 4.620356 4.868772 8.149610 19 C 4.350207 7.182849 5.851068 5.659142 9.212427 20 H 2.732710 5.968436 4.348045 5.052814 7.282314 21 H 2.727013 6.001311 5.016611 4.430645 7.311249 22 H 2.709832 5.284255 4.333920 4.366718 6.243859 23 C 6.239755 3.076388 4.737987 4.822539 3.602284 24 C 7.006842 4.183107 5.209544 5.965500 4.814114 25 H 7.040676 4.243620 4.955751 6.303706 4.723780 26 H 8.058824 5.137311 6.298771 6.871832 5.531956 27 H 7.049237 5.024427 5.782821 5.968954 6.233044 28 H 6.914293 5.123889 5.216502 6.419926 6.373951 29 H 6.424792 2.943988 4.827761 5.010170 2.823572 30 H 6.693797 3.647257 5.522224 4.947118 4.123998 31 H 3.143793 4.674232 4.533312 2.806537 6.631567 32 H 3.764666 5.191950 4.466224 4.061459 7.281443 33 H 4.330477 6.910887 6.296816 4.817727 8.821229 34 H 5.230939 7.295295 6.650595 5.545810 9.321694 35 H 5.072943 8.128435 6.760787 6.473547 10.117012 36 H 4.962014 7.495130 6.048997 6.240742 9.569412 37 H 3.054528 6.517562 4.983814 5.024965 8.342938 38 H 3.375507 6.328163 4.399959 5.408674 8.258439 6 7 8 9 10 6 H 0.000000 7 H 1.761548 0.000000 8 H 1.751407 1.750885 0.000000 9 C 7.325776 7.266365 6.246786 0.000000 10 O 7.439086 7.480490 7.059457 3.421724 0.000000 11 O 3.673847 3.656485 4.378418 6.826158 5.337276 12 C 7.648304 7.907119 7.590062 4.685262 1.454489 13 C 9.075367 9.389257 8.971186 5.236663 2.350380 14 C 5.129124 4.947662 5.697533 7.050183 4.943610 15 H 5.598601 5.681638 6.188211 6.860419 4.396604 16 H 5.467551 4.998461 5.715064 6.525942 4.528586 17 C 5.799433 5.537541 6.613505 8.566594 6.380707 18 C 8.806124 8.735585 8.286781 3.638265 1.463558 19 C 9.762742 9.828883 9.445310 5.011219 2.388627 20 H 8.107425 7.851883 6.954376 1.099871 3.714936 21 H 7.949706 8.081142 6.965257 1.100515 3.615189 22 H 6.991035 6.921005 5.739957 1.098664 4.380643 23 C 3.566277 3.590457 4.688830 8.181357 6.780786 24 C 4.922813 4.553689 5.883047 8.990097 7.297256 25 H 5.015198 4.258192 5.732008 8.927002 7.478242 26 H 5.480331 5.211911 6.620504 10.051030 8.300748 27 H 6.274728 6.270076 7.265840 9.143836 6.735934 28 H 6.684275 6.207853 7.351347 8.929485 6.641489 29 H 2.748680 2.658749 3.919687 8.224276 7.270233 30 H 3.819694 4.281926 5.186957 8.654358 7.111593 31 H 6.932682 7.399360 6.994120 4.737103 2.060782 32 H 7.703035 7.845440 7.773518 5.452564 2.083043 33 H 9.171319 9.622438 9.015665 5.017406 2.770182 34 H 9.645034 10.017554 9.703438 6.321498 3.306972 35 H 10.670230 10.764123 10.278774 5.347704 3.284494 36 H 10.138229 10.096232 9.893152 5.808329 2.943329 37 H 9.011079 8.985365 8.339456 2.976326 2.069567 38 H 9.007642 8.722400 8.412163 3.928057 2.083463 11 12 13 14 15 11 O 0.000000 12 C 5.237494 0.000000 13 C 6.742115 1.523432 0.000000 14 C 1.461938 4.706624 6.149326 0.000000 15 H 2.081379 3.892886 5.279677 1.093880 0.000000 16 H 2.064291 4.565645 6.000962 1.092173 1.781753 17 C 2.391308 6.027940 7.387801 1.536290 2.207666 18 C 6.691386 2.391410 2.407710 6.168420 5.641867 19 C 7.363207 2.378816 1.538000 6.667169 5.953271 20 H 7.402012 5.100919 5.538010 7.486853 7.346738 21 H 7.473027 4.706471 4.986511 7.675980 7.350621 22 H 7.039890 5.594934 6.240916 7.460946 7.376973 23 C 1.455002 6.594125 8.073235 2.387168 3.087461 24 C 2.346505 7.096307 8.539248 2.413684 3.299273 25 H 2.755295 7.475143 8.940200 2.841554 3.882381 26 H 3.306946 8.001554 9.409526 3.374961 4.129898 27 H 2.969636 6.151372 7.419394 2.177829 2.376713 28 H 3.273929 6.354532 7.644714 2.190926 2.832329 29 H 2.061108 7.242649 8.745963 3.257836 4.010193 30 H 2.085186 6.727804 8.143841 2.899504 3.276452 31 H 4.803518 1.090647 2.220275 4.520087 3.666229 32 H 4.847523 1.097593 2.181817 4.051676 3.214338 33 H 7.219074 2.161027 1.095009 6.814249 5.943098 34 H 7.101070 2.187339 1.093104 6.386130 5.427229 35 H 8.415118 3.347357 2.208903 7.754192 7.032064 36 H 7.422100 2.798801 2.174978 6.535844 5.847055 37 H 7.297918 3.111011 2.973119 6.947774 6.453125 38 H 6.763734 3.116712 3.309730 6.144665 5.765257 16 17 18 19 20 16 H 0.000000 17 C 2.209394 0.000000 18 C 5.629251 7.532427 0.000000 19 C 6.273504 7.905893 1.534165 0.000000 20 H 6.830634 8.966520 3.562109 5.000106 0.000000 21 H 7.240853 9.209149 3.685687 4.848105 1.760874 22 H 6.963211 8.956768 4.719952 6.097036 1.751561 23 C 3.128618 2.378282 8.135330 8.754564 8.775673 24 C 3.004095 1.538656 8.529442 9.076808 9.444056 25 H 3.052111 2.182831 8.637950 9.317805 9.291993 26 H 4.038484 2.208731 9.538248 10.008348 10.526126 27 H 3.046332 1.094858 7.901768 8.090891 9.602758 28 H 2.413184 1.092791 7.643273 7.988104 9.206901 29 H 3.794942 3.354176 8.630260 9.387299 8.837103 30 H 3.840965 2.791585 8.509172 8.992250 9.331670 31 H 4.580409 5.870091 3.251323 3.352626 5.361839 32 H 3.909701 5.241693 2.923371 2.796831 5.778123 33 H 6.718747 8.117188 2.827664 2.182797 5.427859 34 H 6.349907 7.471467 3.372879 2.208464 6.624205 35 H 7.352821 8.997698 2.189331 1.092702 5.250434 36 H 6.100899 7.635730 2.175445 1.094985 5.705582 37 H 6.413392 8.375696 1.092739 2.204305 2.858101 38 H 5.445075 7.439420 1.093546 2.208438 3.601213 21 22 23 24 25 21 H 0.000000 22 H 1.751855 0.000000 23 C 8.836314 8.305640 0.000000 24 C 9.704610 9.202682 1.522826 0.000000 25 H 9.734471 9.087339 2.159297 1.094946 0.000000 26 H 10.744392 10.249864 2.187648 1.092979 1.774452 27 H 9.689557 9.578978 2.809307 2.175091 3.065259 28 H 9.613200 9.374006 3.342558 2.207412 2.449900 29 H 8.928672 8.204668 1.090845 2.218706 2.449914 30 H 9.203319 8.800703 1.097251 2.183995 3.070025 31 H 4.718709 5.510656 6.106373 6.804558 7.273463 32 H 5.619779 6.339553 6.147573 6.445897 6.836157 33 H 4.558416 5.974599 8.546529 9.169208 9.592096 34 H 6.062296 7.314045 8.342980 8.722664 9.211585 35 H 5.013311 6.437516 9.814347 10.164880 10.398954 36 H 5.778956 6.886815 8.766760 8.906345 9.128580 37 H 2.830117 4.073317 8.751598 9.268127 9.349819 38 H 4.208166 4.959079 8.191321 8.432017 8.420279 26 27 28 29 30 26 H 0.000000 27 H 2.435914 0.000000 28 H 2.738102 1.768133 0.000000 29 H 2.748478 3.873639 4.213251 0.000000 30 H 2.460588 2.793505 3.853044 1.785485 0.000000 31 H 7.675186 5.926492 6.375191 6.714454 6.123987 32 H 7.318641 5.340828 5.464718 6.902525 6.309036 33 H 10.041744 8.135611 8.472385 9.145894 8.561390 34 H 9.511844 7.359268 7.701041 9.110285 8.317620 35 H 11.097931 9.168326 9.072579 10.425116 10.036540 36 H 9.804543 7.808009 7.584383 9.471614 9.035104 37 H 10.297505 8.771866 8.548085 9.150137 9.124773 38 H 9.458098 7.914586 7.413236 8.669921 8.683350 31 32 33 34 35 31 H 0.000000 32 H 1.786028 0.000000 33 H 2.450037 3.068021 0.000000 34 H 2.753616 2.452484 1.773565 0.000000 35 H 4.217253 3.857051 2.456864 2.733898 0.000000 36 H 3.864850 2.785761 3.067713 2.441443 1.768544 37 H 3.758154 3.847927 3.003532 4.011343 2.415246 38 H 4.028129 3.339340 3.876560 4.149760 2.815727 36 37 38 36 H 0.000000 37 H 3.050847 0.000000 38 H 2.385707 1.780637 0.000000 Stoichiometry C10H22Cl2Mg2O2 Framework group C1[X(C10H22Cl2Mg2O2)] Deg. of freedom 108 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 12 0 -1.724941 1.332994 -0.249380 2 12 0 1.834619 1.303506 0.250667 3 17 0 0.290695 0.980814 -1.702575 4 17 0 -0.188998 1.071441 1.717885 5 6 0 3.330468 2.762272 0.466466 6 1 0 3.879993 2.685288 1.416390 7 1 0 4.086992 2.736078 -0.332216 8 1 0 2.916329 3.779670 0.446283 9 6 0 -3.175603 2.821559 -0.550075 10 8 0 -2.638160 -0.535038 -0.159423 11 8 0 2.682666 -0.588361 0.255882 12 6 0 -2.426482 -1.599144 0.809292 13 6 0 -3.830317 -2.093220 1.134840 14 6 0 2.135062 -1.810275 -0.330905 15 1 0 1.390708 -2.216910 0.359861 16 1 0 1.641599 -1.523061 -1.261950 17 6 0 3.334943 -2.746139 -0.542167 18 6 0 -3.915768 -0.728247 -0.846729 19 6 0 -4.528865 -1.992964 -0.231697 20 1 0 -3.673109 2.759475 -1.529028 21 1 0 -3.975988 2.803671 0.205039 22 1 0 -2.744782 3.831010 -0.500442 23 6 0 4.106358 -0.755245 0.505442 24 6 0 4.541020 -1.790906 -0.522893 25 1 0 4.677359 -1.316060 -1.500052 26 1 0 5.475155 -2.286848 -0.247146 27 1 0 3.410192 -3.467415 0.278085 28 1 0 3.251418 -3.308071 -1.475681 29 1 0 4.570390 0.226373 0.400352 30 1 0 4.244785 -1.115167 1.532698 31 1 0 -1.877879 -1.168973 1.648040 32 1 0 -1.819224 -2.384005 0.340312 33 1 0 -4.304393 -1.429034 1.865014 34 1 0 -3.830700 -3.107465 1.542497 35 1 0 -5.616319 -1.920114 -0.153369 36 1 0 -4.293848 -2.870583 -0.842880 37 1 0 -4.516694 0.167219 -0.670358 38 1 0 -3.717906 -0.820360 -1.918274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4667238 0.1974457 0.1646511 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 2 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. ====================================================================================================== There are 310 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 310 basis functions, 538 primitive gaussians, 322 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 897.7233382385 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 35801 LenC2= 7018 LenP2D= 19745. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 310 RedAO= T NBF= 310 NBsUse= 310 1.00D-06 NBFU= 310 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -576.581129129 A.U. after 11 cycles Convg = 0.4167D-08 -V/T = 2.0425 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20047 -19.19989 -10.25891 -10.25864 -10.25775 Alpha occ. eigenvalues -- -10.25752 -10.21340 -10.21265 -10.21203 -10.21068 Alpha occ. eigenvalues -- -10.09602 -10.09546 -1.07381 -1.07344 -0.81625 Alpha occ. eigenvalues -- -0.81492 -0.77120 -0.76998 -0.75875 -0.74721 Alpha occ. eigenvalues -- -0.62860 -0.62776 -0.62566 -0.62457 -0.61127 Alpha occ. eigenvalues -- -0.61037 -0.53625 -0.53589 -0.53012 -0.52802 Alpha occ. eigenvalues -- -0.47348 -0.47233 -0.45445 -0.45201 -0.43669 Alpha occ. eigenvalues -- -0.43614 -0.40011 -0.39884 -0.38507 -0.38351 Alpha occ. eigenvalues -- -0.37439 -0.37336 -0.36312 -0.36178 -0.33729 Alpha occ. eigenvalues -- -0.33279 -0.33120 -0.32930 -0.32754 -0.32517 Alpha occ. eigenvalues -- -0.31395 -0.30390 -0.30281 -0.29295 -0.28610 Alpha occ. eigenvalues -- -0.27821 -0.20999 -0.20707 Alpha virt. eigenvalues -- 0.02436 0.03846 0.04065 0.04962 0.06066 Alpha virt. eigenvalues -- 0.06892 0.07212 0.07717 0.07985 0.09882 Alpha virt. eigenvalues -- 0.10326 0.11070 0.11723 0.11968 0.12060 Alpha virt. eigenvalues -- 0.12675 0.13220 0.14084 0.14346 0.14729 Alpha virt. eigenvalues -- 0.16298 0.17071 0.17436 0.18257 0.18361 Alpha virt. eigenvalues -- 0.18560 0.18955 0.19096 0.19743 0.20551 Alpha virt. eigenvalues -- 0.20898 0.21186 0.21431 0.21960 0.23197 Alpha virt. eigenvalues -- 0.24621 0.25312 0.25521 0.26724 0.27719 Alpha virt. eigenvalues -- 0.28478 0.29449 0.32139 0.33944 0.35325 Alpha virt. eigenvalues -- 0.36221 0.48744 0.49522 0.50229 0.51165 Alpha virt. eigenvalues -- 0.51845 0.52039 0.52314 0.53518 0.53549 Alpha virt. eigenvalues -- 0.54292 0.54952 0.55940 0.60581 0.62166 Alpha virt. eigenvalues -- 0.62555 0.63202 0.63652 0.64453 0.64544 Alpha virt. eigenvalues -- 0.65623 0.66098 0.68652 0.69184 0.71492 Alpha virt. eigenvalues -- 0.71933 0.73773 0.74503 0.75217 0.75563 Alpha virt. eigenvalues -- 0.77062 0.78268 0.79139 0.79499 0.81520 Alpha virt. eigenvalues -- 0.82263 0.82612 0.83015 0.83661 0.84393 Alpha virt. eigenvalues -- 0.85678 0.87031 0.87612 0.87945 0.88659 Alpha virt. eigenvalues -- 0.89193 0.89654 0.90352 0.91523 0.92336 Alpha virt. eigenvalues -- 0.92795 0.93266 0.93682 0.95593 0.96818 Alpha virt. eigenvalues -- 0.97365 0.98565 0.99257 0.99748 1.04130 Alpha virt. eigenvalues -- 1.05702 1.06176 1.08453 1.09074 1.12119 Alpha virt. eigenvalues -- 1.15172 1.16797 1.19068 1.19830 1.23301 Alpha virt. eigenvalues -- 1.31498 1.34568 1.35762 1.37066 1.39109 Alpha virt. eigenvalues -- 1.39971 1.41429 1.46333 1.47547 1.49160 Alpha virt. eigenvalues -- 1.50882 1.52100 1.52367 1.54981 1.55504 Alpha virt. eigenvalues -- 1.60040 1.60120 1.61322 1.61742 1.68201 Alpha virt. eigenvalues -- 1.68487 1.74830 1.75247 1.76649 1.77306 Alpha virt. eigenvalues -- 1.79790 1.80562 1.81280 1.81453 1.83908 Alpha virt. eigenvalues -- 1.84491 1.89173 1.89273 1.91012 1.91164 Alpha virt. eigenvalues -- 1.93226 1.93455 1.93748 1.94241 1.97282 Alpha virt. eigenvalues -- 1.97989 1.99128 1.99333 2.01569 2.01720 Alpha virt. eigenvalues -- 2.07632 2.08245 2.11007 2.11091 2.11783 Alpha virt. eigenvalues -- 2.11820 2.14787 2.15448 2.15500 2.16899 Alpha virt. eigenvalues -- 2.18185 2.18647 2.19408 2.19622 2.23513 Alpha virt. eigenvalues -- 2.23779 2.28601 2.29637 2.31712 2.31872 Alpha virt. eigenvalues -- 2.32767 2.32965 2.33487 2.33878 2.35420 Alpha virt. eigenvalues -- 2.35730 2.39829 2.40082 2.41280 2.41652 Alpha virt. eigenvalues -- 2.42963 2.43621 2.48428 2.48832 2.52343 Alpha virt. eigenvalues -- 2.52613 2.57257 2.58049 2.64257 2.64622 Alpha virt. eigenvalues -- 2.65232 2.65784 2.69587 2.69817 2.70859 Alpha virt. eigenvalues -- 2.71356 2.73791 2.74191 2.74528 2.74695 Alpha virt. eigenvalues -- 2.76380 2.77364 2.79544 2.79708 2.83103 Alpha virt. eigenvalues -- 2.83173 2.85703 2.85876 2.85962 2.86031 Alpha virt. eigenvalues -- 2.91172 2.91497 2.94575 2.94714 2.97060 Alpha virt. eigenvalues -- 2.97712 3.18516 3.19306 3.21822 3.22986 Alpha virt. eigenvalues -- 3.24177 3.25026 3.27209 3.27471 3.28730 Alpha virt. eigenvalues -- 3.29558 3.40142 3.40477 3.44599 3.45323 Alpha virt. eigenvalues -- 3.46244 3.46388 3.48039 3.48327 3.49936 Alpha virt. eigenvalues -- 3.50147 3.51399 3.51905 4.68508 4.97527 Alpha virt. eigenvalues -- 6.89890 9.73287 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20047 -19.19989 -10.25891 -10.25864 -10.25775 1 1 Mg 1S 0.00077 0.00003 0.00021 -0.00020 0.00013 2 2S 0.00018 -0.00038 0.00047 0.00052 -0.00041 3 3PX -0.00041 0.00008 -0.00097 0.00040 0.00020 4 3PY -0.00061 -0.00003 0.00042 0.00002 -0.00027 5 3PZ 0.00021 0.00004 -0.00044 0.00033 0.00006 6 4PX 0.00029 -0.00020 0.00078 -0.00065 -0.00057 7 4PY 0.00002 -0.00003 -0.00048 -0.00050 0.00063 8 4PZ -0.00005 -0.00006 0.00042 -0.00004 -0.00008 9 2 Mg 1S 0.00002 0.00078 -0.00008 -0.00001 -0.00020 10 2S -0.00029 0.00029 -0.00046 0.00005 0.00054 11 3PX -0.00010 0.00041 0.00008 -0.00007 -0.00067 12 3PY -0.00007 -0.00067 0.00001 -0.00015 -0.00017 13 3PZ -0.00003 -0.00015 0.00000 -0.00004 -0.00028 14 4PX 0.00014 -0.00053 0.00039 0.00008 0.00019 15 4PY 0.00004 -0.00002 0.00016 0.00036 -0.00043 16 4PZ 0.00002 -0.00001 0.00003 -0.00003 0.00003 17 3 Cl 1S 0.00009 0.00018 -0.00003 0.00002 0.00013 18 2S -0.00018 -0.00040 0.00011 0.00002 -0.00027 19 3PX -0.00006 0.00010 -0.00004 -0.00002 0.00008 20 3PY -0.00004 -0.00005 -0.00003 -0.00004 -0.00010 21 3PZ 0.00001 0.00008 -0.00004 0.00002 0.00000 22 4PX 0.00014 -0.00027 0.00006 0.00004 -0.00031 23 4PY 0.00010 0.00011 0.00007 0.00009 0.00027 24 4PZ -0.00005 -0.00024 0.00015 -0.00005 -0.00013 25 4 Cl 1S 0.00019 0.00013 -0.00003 0.00015 0.00002 26 2S -0.00036 -0.00028 0.00008 -0.00033 0.00002 27 3PX -0.00012 0.00007 -0.00004 -0.00010 0.00004 28 3PY -0.00007 -0.00006 -0.00001 -0.00008 -0.00003 29 3PZ -0.00008 -0.00003 0.00008 0.00003 -0.00004 30 4PX 0.00032 -0.00017 0.00006 0.00036 -0.00012 31 4PY 0.00015 0.00015 0.00004 0.00026 0.00006 32 4PZ 0.00024 0.00009 -0.00029 0.00001 0.00012 33 5 C 1S 0.00000 0.00001 0.00000 -0.00001 -0.00002 34 2S -0.00004 0.00019 -0.00001 -0.00004 -0.00012 35 2PX 0.00001 0.00001 0.00000 0.00000 0.00001 36 2PY 0.00001 -0.00012 0.00000 0.00000 -0.00003 37 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 38 3S 0.00010 -0.00036 0.00009 0.00022 0.00049 39 3PX -0.00005 -0.00025 0.00001 -0.00001 -0.00018 40 3PY -0.00006 0.00063 0.00003 0.00000 -0.00009 41 3PZ 0.00000 0.00006 0.00001 0.00002 0.00009 42 4D 0 0.00000 -0.00003 0.00000 0.00000 -0.00002 43 4D+1 0.00000 0.00001 0.00000 0.00000 0.00001 44 4D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 46 4D-2 0.00001 -0.00003 0.00000 0.00000 0.00003 47 6 H 1S -0.00001 0.00005 0.00001 0.00000 -0.00002 48 2S -0.00001 0.00020 -0.00009 -0.00011 -0.00012 49 3PX 0.00000 0.00001 0.00000 0.00001 0.00001 50 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 51 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00007 0.00001 0.00001 0.00002 53 2S 0.00000 0.00025 -0.00009 -0.00012 -0.00006 54 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3PX 0.00465 206 3PY 0.00332 207 3PZ 0.00434 208 22 H 1S 0.51838 209 2S 0.36884 210 3PX 0.00404 211 3PY 0.00584 212 3PZ 0.00244 213 23 C 1S 1.99637 214 2S 0.67973 215 2PX 0.53023 216 2PY 0.75858 217 2PZ 0.74064 218 3S 0.50454 219 3PX 0.12969 220 3PY 0.28245 221 3PZ 0.25941 222 4D 0 0.01418 223 4D+1 0.01013 224 4D-1 0.00729 225 4D+2 0.01627 226 4D-2 0.01072 227 24 C 1S 1.99665 228 2S 0.66420 229 2PX 0.70842 230 2PY 0.69023 231 2PZ 0.70995 232 3S 0.57299 233 3PX 0.27032 234 3PY 0.26734 235 3PZ 0.30024 236 4D 0 0.00853 237 4D+1 0.00394 238 4D-1 0.00944 239 4D+2 0.00609 240 4D-2 0.00878 241 25 H 1S 0.53150 242 2S 0.32512 243 3PX 0.00227 244 3PY 0.00305 245 3PZ 0.00596 246 26 H 1S 0.53043 247 2S 0.33953 248 3PX 0.00574 249 3PY 0.00323 250 3PZ 0.00249 251 27 H 1S 0.53327 252 2S 0.33861 253 3PX 0.00218 254 3PY 0.00431 255 3PZ 0.00482 256 28 H 1S 0.53065 257 2S 0.33443 258 3PX 0.00222 259 3PY 0.00348 260 3PZ 0.00579 261 29 H 1S 0.53230 262 2S 0.29660 263 3PX 0.00241 264 3PY 0.00667 265 3PZ 0.00228 266 30 H 1S 0.53824 267 2S 0.33265 268 3PX 0.00147 269 3PY 0.00270 270 3PZ 0.00657 271 31 H 1S 0.53102 272 2S 0.30281 273 3PX 0.00381 274 3PY 0.00263 275 3PZ 0.00517 276 32 H 1S 0.53940 277 2S 0.34218 278 3PX 0.00378 279 3PY 0.00440 280 3PZ 0.00255 281 33 H 1S 0.53137 282 2S 0.32624 283 3PX 0.00303 284 3PY 0.00394 285 3PZ 0.00432 286 34 H 1S 0.53054 287 2S 0.34079 288 3PX 0.00220 289 3PY 0.00639 290 3PZ 0.00289 291 35 H 1S 0.53037 292 2S 0.33328 293 3PX 0.00700 294 3PY 0.00222 295 3PZ 0.00228 296 36 H 1S 0.53309 297 2S 0.33796 298 3PX 0.00245 299 3PY 0.00522 300 3PZ 0.00365 301 37 H 1S 0.53514 302 2S 0.29977 303 3PX 0.00312 304 3PY 0.00582 305 3PZ 0.00212 306 38 H 1S 0.53764 307 2S 0.31961 308 3PX 0.00160 309 3PY 0.00233 310 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.466034 -0.018383 0.150271 0.141715 -0.001117 0.000607 2 Mg -0.018383 0.451954 0.143124 0.148283 0.342070 -0.011204 3 Cl 0.150271 0.143124 7.293558 -0.030089 -0.002860 0.000018 4 Cl 0.141715 0.148283 -0.030089 7.297951 -0.003286 -0.000117 5 C -0.001117 0.342070 -0.002860 -0.003286 5.297860 0.367239 6 H 0.000607 -0.011204 0.000018 -0.000117 0.367239 0.613799 7 H 0.000514 -0.014545 -0.000082 0.000018 0.365737 -0.034498 8 H -0.002052 -0.015380 -0.000055 -0.000146 0.371671 -0.027733 9 C 0.343490 -0.001154 -0.003569 -0.002850 0.000000 0.000000 10 O 0.083893 -0.001947 -0.003445 -0.004122 0.000000 0.000000 11 O -0.001083 0.080395 -0.004437 -0.003421 -0.006575 0.000087 12 C -0.006168 0.000189 -0.000094 -0.005362 0.000000 0.000000 13 C 0.002921 -0.000117 -0.000002 0.000149 0.000000 0.000000 14 C 0.001035 -0.007597 -0.004436 -0.000156 0.000105 -0.000003 15 H 0.001160 -0.002451 -0.000179 0.000545 -0.000006 0.000000 16 H 0.001153 -0.002015 0.009874 -0.000269 0.000004 0.000001 17 C -0.000177 0.001360 0.000147 0.000006 -0.000005 0.000000 18 C -0.007065 0.000245 -0.000149 0.000030 0.000000 0.000000 19 C -0.001086 -0.000164 -0.000003 -0.000010 0.000000 0.000000 20 H -0.012586 0.000559 -0.000143 0.000018 0.000000 0.000000 21 H -0.014762 0.000580 0.000019 -0.000076 0.000000 0.000000 22 H -0.017481 -0.002390 -0.000142 -0.000070 0.000000 0.000000 23 C 0.000154 -0.009032 0.000002 -0.000040 -0.002230 -0.000277 24 C -0.000057 0.000639 -0.000019 -0.000004 0.000038 0.000023 25 H 0.000030 0.002818 -0.000010 0.000000 0.000015 -0.000004 26 H 0.000003 -0.000151 0.000000 0.000000 0.000001 0.000000 27 H 0.000006 0.000068 -0.000003 0.000000 0.000000 0.000000 28 H -0.000007 0.000069 0.000004 0.000000 0.000000 0.000000 29 H 0.000057 -0.000194 -0.000030 -0.000026 0.004532 -0.000063 30 H 0.000040 0.002397 -0.000006 0.000006 0.000045 -0.000146 31 H -0.003010 0.000534 -0.000154 0.011169 0.000000 0.000000 32 H -0.002673 0.001155 0.000021 0.000093 0.000000 0.000000 33 H 0.001621 0.000056 0.000000 0.000024 0.000000 0.000000 34 H -0.000416 0.000000 0.000000 -0.000001 0.000000 0.000000 35 H 0.000447 0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.000171 0.000015 0.000000 0.000000 0.000000 0.000000 37 H -0.003015 -0.000035 -0.000037 -0.000018 0.000000 0.000000 38 H 0.002583 0.000190 0.000080 -0.000005 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.000514 -0.002052 0.343490 0.083893 -0.001083 -0.006168 2 Mg -0.014545 -0.015380 -0.001154 -0.001947 0.080395 0.000189 3 Cl -0.000082 -0.000055 -0.003569 -0.003445 -0.004437 -0.000094 4 Cl 0.000018 -0.000146 -0.002850 -0.004122 -0.003421 -0.005362 5 C 0.365737 0.371671 0.000000 0.000000 -0.006575 0.000000 6 H -0.034498 -0.027733 0.000000 0.000000 0.000087 0.000000 7 H 0.624042 -0.026921 0.000000 0.000000 -0.000011 0.000000 8 H -0.026921 0.598483 0.000000 0.000000 0.000047 0.000000 9 C 0.000000 0.000000 5.294112 -0.006868 0.000000 0.000139 10 O 0.000000 0.000000 -0.006868 8.337053 0.000000 0.221326 11 O -0.000011 0.000047 0.000000 0.000000 8.339088 -0.000001 12 C 0.000000 0.000000 0.000139 0.221326 -0.000001 4.746682 13 C 0.000000 0.000000 -0.000029 -0.044638 0.000000 0.375021 14 C -0.000013 0.000001 0.000000 -0.000001 0.219748 -0.000044 15 H 0.000000 0.000000 0.000000 -0.000017 -0.037357 0.000178 16 H -0.000002 0.000000 0.000000 -0.000006 -0.034102 -0.000016 17 C 0.000001 0.000000 0.000000 0.000000 -0.043609 0.000001 18 C 0.000000 0.000000 -0.000420 0.216789 0.000000 -0.060581 19 C 0.000000 0.000000 0.000095 -0.043154 0.000000 -0.055299 20 H 0.000000 0.000000 0.367654 -0.000016 0.000000 -0.000004 21 H 0.000000 0.000000 0.365568 -0.000191 0.000000 -0.000031 22 H 0.000000 0.000000 0.371375 0.000046 0.000000 0.000001 23 C -0.000879 0.000108 0.000000 0.000000 0.221035 0.000000 24 C -0.000014 -0.000001 0.000000 0.000000 -0.047077 0.000000 25 H -0.000024 0.000000 0.000000 0.000000 0.000408 0.000000 26 H -0.000002 0.000000 0.000000 0.000000 0.003096 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000698 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.002613 0.000000 29 H 0.001161 -0.000123 0.000000 0.000000 -0.031013 0.000000 30 H -0.000013 -0.000001 0.000000 0.000000 -0.039835 0.000000 31 H 0.000000 0.000000 0.000009 -0.028601 -0.000002 0.387238 32 H 0.000000 0.000000 -0.000008 -0.041013 -0.000001 0.382776 33 H 0.000000 0.000000 -0.000008 0.000186 0.000000 -0.034494 34 H 0.000000 0.000000 0.000000 0.003065 0.000000 -0.028512 35 H 0.000000 0.000000 0.000003 0.002625 0.000000 0.004767 36 H 0.000000 0.000000 -0.000002 0.000535 0.000000 0.000316 37 H 0.000000 0.000000 0.002294 -0.038606 0.000000 0.003221 38 H 0.000000 0.000000 -0.000125 -0.035271 0.000000 0.002734 13 14 15 16 17 18 1 Mg 0.002921 0.001035 0.001160 0.001153 -0.000177 -0.007065 2 Mg -0.000117 -0.007597 -0.002451 -0.002015 0.001360 0.000245 3 Cl -0.000002 -0.004436 -0.000179 0.009874 0.000147 -0.000149 4 Cl 0.000149 -0.000156 0.000545 -0.000269 0.000006 0.000030 5 C 0.000000 0.000105 -0.000006 0.000004 -0.000005 0.000000 6 H 0.000000 -0.000003 0.000000 0.000001 0.000000 0.000000 7 H 0.000000 -0.000013 0.000000 -0.000002 0.000001 0.000000 8 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 9 C -0.000029 0.000000 0.000000 0.000000 0.000000 -0.000420 10 O -0.044638 -0.000001 -0.000017 -0.000006 0.000000 0.216789 11 O 0.000000 0.219748 -0.037357 -0.034102 -0.043609 0.000000 12 C 0.375021 -0.000044 0.000178 -0.000016 0.000001 -0.060581 13 C 4.941158 0.000001 0.000000 0.000000 0.000000 -0.057922 14 C 0.000001 4.742761 0.385409 0.387982 0.373588 0.000000 15 H 0.000000 0.385409 0.611615 -0.045266 -0.036029 0.000001 16 H 0.000000 0.387982 -0.045266 0.559087 -0.026812 0.000000 17 C 0.000000 0.373588 -0.036029 -0.026812 4.959940 0.000000 18 C -0.057922 0.000000 0.000001 0.000000 0.000000 4.743233 19 C 0.360375 0.000000 0.000000 0.000000 0.000000 0.370642 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000142 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000715 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000049 23 C 0.000000 -0.059629 0.002548 0.003332 -0.058176 0.000000 24 C 0.000000 -0.058924 0.004498 -0.001721 0.364431 0.000000 25 H 0.000000 0.000170 -0.000011 0.000890 -0.038204 0.000000 26 H 0.000000 0.004878 -0.000075 -0.000141 -0.027985 0.000000 27 H 0.000000 -0.033943 -0.009101 0.004251 0.387306 0.000000 28 H 0.000000 -0.029341 0.003129 -0.006292 0.382666 0.000000 29 H 0.000000 0.004216 -0.000294 0.000013 0.005101 0.000000 30 H 0.000000 0.001112 0.001387 -0.000339 -0.005905 0.000000 31 H -0.024379 -0.000030 0.000056 -0.000016 0.000000 0.004158 32 H -0.043328 0.000024 0.000675 0.000008 -0.000001 0.001870 33 H 0.389807 0.000000 0.000000 0.000000 0.000000 0.000799 34 H 0.379383 0.000000 0.000000 0.000000 0.000000 0.004997 35 H -0.023683 0.000000 0.000000 0.000000 0.000000 -0.029123 36 H -0.038507 0.000000 0.000000 0.000000 0.000000 -0.033417 37 H -0.002987 0.000000 0.000000 0.000000 0.000000 0.386555 38 H 0.004741 0.000000 0.000000 0.000000 0.000000 0.390385 19 20 21 22 23 24 1 Mg -0.001086 -0.012586 -0.014762 -0.017481 0.000154 -0.000057 2 Mg -0.000164 0.000559 0.000580 -0.002390 -0.009032 0.000639 3 Cl -0.000003 -0.000143 0.000019 -0.000142 0.000002 -0.000019 4 Cl -0.000010 0.000018 -0.000076 -0.000070 -0.000040 -0.000004 5 C 0.000000 0.000000 0.000000 0.000000 -0.002230 0.000038 6 H 0.000000 0.000000 0.000000 0.000000 -0.000277 0.000023 7 H 0.000000 0.000000 0.000000 0.000000 -0.000879 -0.000014 8 H 0.000000 0.000000 0.000000 0.000000 0.000108 -0.000001 9 C 0.000095 0.367654 0.365568 0.371375 0.000000 0.000000 10 O -0.043154 -0.000016 -0.000191 0.000046 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.221035 -0.047077 12 C -0.055299 -0.000004 -0.000031 0.000001 0.000000 0.000000 13 C 0.360375 0.000000 0.000001 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 -0.059629 -0.058924 15 H 0.000000 0.000000 0.000000 0.000000 0.002548 0.004498 16 H 0.000000 0.000000 0.000000 0.000000 0.003332 -0.001721 17 C 0.000000 0.000000 0.000000 0.000000 -0.058176 0.364431 18 C 0.370642 -0.000142 -0.000715 0.000049 0.000000 0.000000 19 C 4.963030 0.000017 0.000000 -0.000001 0.000000 0.000000 20 H 0.000017 0.614840 -0.034018 -0.026985 0.000000 0.000000 21 H 0.000000 -0.034018 0.623248 -0.026233 0.000000 0.000000 22 H -0.000001 -0.026985 -0.026233 0.601404 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 4.748834 0.373231 24 C 0.000000 0.000000 0.000000 0.000000 0.373231 4.943095 25 H 0.000000 0.000000 0.000000 0.000000 -0.032607 0.388570 26 H 0.000000 0.000000 0.000000 0.000000 -0.027603 0.378781 27 H 0.000000 0.000000 0.000000 0.000000 0.000464 -0.037849 28 H 0.000000 0.000000 0.000000 0.000000 0.004777 -0.023556 29 H 0.000000 0.000000 0.000000 0.000000 0.388371 -0.022402 30 H 0.000000 0.000000 0.000000 0.000000 0.387850 -0.044544 31 H 0.004788 0.000002 -0.000005 0.000000 0.000000 0.000000 32 H -0.006515 0.000000 -0.000001 0.000000 0.000000 0.000000 33 H -0.038678 -0.000001 -0.000011 0.000000 0.000000 0.000000 34 H -0.027832 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.383103 -0.000001 -0.000002 0.000000 0.000000 0.000000 36 H 0.387229 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.024141 0.000248 0.000998 -0.000027 0.000000 0.000000 38 H -0.034810 -0.000287 -0.000035 0.000003 0.000000 0.000000 25 26 27 28 29 30 1 Mg 0.000030 0.000003 0.000006 -0.000007 0.000057 0.000040 2 Mg 0.002818 -0.000151 0.000068 0.000069 -0.000194 0.002397 3 Cl -0.000010 0.000000 -0.000003 0.000004 -0.000030 -0.000006 4 Cl 0.000000 0.000000 0.000000 0.000000 -0.000026 0.000006 5 C 0.000015 0.000001 0.000000 0.000000 0.004532 0.000045 6 H -0.000004 0.000000 0.000000 0.000000 -0.000063 -0.000146 7 H -0.000024 -0.000002 0.000000 0.000000 0.001161 -0.000013 8 H 0.000000 0.000000 0.000000 0.000000 -0.000123 -0.000001 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000408 0.003096 0.000698 0.002613 -0.031013 -0.039835 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000170 0.004878 -0.033943 -0.029341 0.004216 0.001112 15 H -0.000011 -0.000075 -0.009101 0.003129 -0.000294 0.001387 16 H 0.000890 -0.000141 0.004251 -0.006292 0.000013 -0.000339 17 C -0.038204 -0.027985 0.387306 0.382666 0.005101 -0.005905 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.032607 -0.027603 0.000464 0.004777 0.388371 0.387850 24 C 0.388570 0.378781 -0.037849 -0.023556 -0.022402 -0.044544 25 H 0.580513 -0.030402 0.004924 -0.006532 -0.007599 0.004951 26 H -0.030402 0.588934 -0.006931 0.000791 0.000980 -0.002746 27 H 0.004924 -0.006931 0.604969 -0.033593 -0.000066 0.001998 28 H -0.006532 0.000791 -0.033593 0.582038 -0.000132 -0.000056 29 H -0.007599 0.000980 -0.000066 -0.000132 0.540187 -0.042423 30 H 0.004951 -0.002746 0.001998 -0.000056 -0.042423 0.617844 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 Mg -0.003010 -0.002673 0.001621 -0.000416 0.000447 0.000171 2 Mg 0.000534 0.001155 0.000056 0.000000 0.000001 0.000015 3 Cl -0.000154 0.000021 0.000000 0.000000 0.000000 0.000000 4 Cl 0.011169 0.000093 0.000024 -0.000001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000009 -0.000008 -0.000008 0.000000 0.000003 -0.000002 10 O -0.028601 -0.041013 0.000186 0.003065 0.002625 0.000535 11 O -0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 12 C 0.387238 0.382776 -0.034494 -0.028512 0.004767 0.000316 13 C -0.024379 -0.043328 0.389807 0.379383 -0.023683 -0.038507 14 C -0.000030 0.000024 0.000000 0.000000 0.000000 0.000000 15 H 0.000056 0.000675 0.000000 0.000000 0.000000 0.000000 16 H -0.000016 0.000008 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.004158 0.001870 0.000799 0.004997 -0.029123 -0.033417 19 C 0.004788 -0.006515 -0.038678 -0.027832 0.383103 0.387229 20 H 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 21 H -0.000005 -0.000001 -0.000011 0.000000 -0.000002 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.540851 -0.041283 -0.006850 0.001321 -0.000133 -0.000044 32 H -0.041283 0.635730 0.005131 -0.002968 -0.000080 0.002052 33 H -0.006850 0.005131 0.582457 -0.030413 -0.006460 0.004930 34 H 0.001321 -0.002968 -0.030413 0.590601 0.000646 -0.006823 35 H -0.000133 -0.000080 -0.006460 0.000646 0.579578 -0.033026 36 H -0.000044 0.002052 0.004930 -0.006823 -0.033026 0.603559 37 H 0.000061 -0.000448 0.000834 -0.000148 -0.006270 0.004296 38 H -0.000241 0.001081 -0.000033 -0.000090 0.002764 -0.008906 37 38 1 Mg -0.003015 0.002583 2 Mg -0.000035 0.000190 3 Cl -0.000037 0.000080 4 Cl -0.000018 -0.000005 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.002294 -0.000125 10 O -0.038606 -0.035271 11 O 0.000000 0.000000 12 C 0.003221 0.002734 13 C -0.002987 0.004741 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.386555 0.390385 19 C -0.024141 -0.034810 20 H 0.000248 -0.000287 21 H 0.000998 -0.000035 22 H -0.000027 0.000003 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000000 0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000061 -0.000241 32 H -0.000448 0.001081 33 H 0.000834 -0.000033 34 H -0.000148 -0.000090 35 H -0.006270 0.002764 36 H 0.004296 -0.008906 37 H 0.570180 -0.046995 38 H -0.046995 0.590411 Mulliken atomic charges: 1 1 Mg 0.893231 2 Mg 0.910060 3 Cl -0.547175 4 Cl -0.549943 5 C -0.733239 6 H 0.092271 7 H 0.085530 8 H 0.102102 9 C -0.729708 10 O -0.617622 11 O -0.618689 12 C 0.066019 13 C -0.217963 14 C 0.073089 15 H 0.119585 16 H 0.150403 17 C -0.237644 18 C 0.069781 19 C -0.237588 20 H 0.090847 21 H 0.085664 22 H 0.100451 23 C 0.059765 24 C -0.217137 25 H 0.132105 26 H 0.118570 27 H 0.116802 28 H 0.123423 29 H 0.159745 30 H 0.118382 31 H 0.154561 32 H 0.107702 33 H 0.131103 34 H 0.117189 35 H 0.124842 36 H 0.117621 37 H 0.154037 38 H 0.131827 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.893231 2 Mg 0.910060 3 Cl -0.547175 4 Cl -0.549943 5 C -0.453335 9 C -0.452746 10 O -0.617622 11 O -0.618689 12 C 0.328282 13 C 0.030329 14 C 0.343077 17 C 0.002580 18 C 0.355645 19 C 0.004875 23 C 0.337892 24 C 0.033538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6432.4025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4122 Y= -10.4401 Z= 0.0797 Tot= 10.4485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3560 YY= -123.0094 ZZ= -127.3562 XY= -0.2005 XZ= -0.9319 YZ= -0.2310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.8845 YY= -8.7689 ZZ= -13.1157 XY= -0.2005 XZ= -0.9319 YZ= -0.2310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1008 YYY= -61.9608 ZZZ= -0.5541 XYY= 2.7428 XXY= -114.8871 XXZ= -0.8976 XZZ= -3.7994 YZZ= -20.6498 YYZ= 1.2407 XYZ= -3.6929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5705.3566 YYYY= -2443.6224 ZZZZ= -880.4790 XXXY= -15.5128 XXXZ= -9.0790 YYYX= -0.6413 YYYZ= 0.8678 ZZZX= 8.7461 ZZZY= 2.1832 XXYY= -1533.5403 XXZZ= -1135.1180 YYZZ= -547.5920 XXYZ= 0.3144 YYXZ= -39.8447 ZZXY= 1.8637 N-N= 8.977233382385D+02 E-N=-3.125117973668D+03 KE= 5.530694934383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.200469 29.119932 2 O -19.199885 29.119891 3 O -10.258908 15.956411 4 O -10.258644 15.956272 5 O -10.257748 15.956445 6 O -10.257522 15.956218 7 O -10.213399 15.955615 8 O -10.212647 15.955651 9 O -10.212032 15.955096 10 O -10.210684 15.955124 11 O -10.096015 15.955504 12 O -10.095462 15.955511 13 O -1.073813 2.431569 14 O -1.073444 2.432522 15 O -0.816251 1.538150 16 O -0.814919 1.537004 17 O -0.771202 1.493102 18 O -0.769985 1.503624 19 O -0.758753 0.552141 20 O -0.747215 0.561654 21 O -0.628602 1.479076 22 O -0.627757 1.484036 23 O -0.625659 1.475861 24 O -0.624565 1.474118 25 O -0.611267 1.219998 26 O -0.610374 1.223769 27 O -0.536248 1.174279 28 O -0.535895 1.183810 29 O -0.530121 1.179646 30 O -0.528023 1.175108 31 O -0.473476 1.419608 32 O -0.472327 1.439793 33 O -0.454447 1.196083 34 O -0.452009 1.210715 35 O -0.436689 1.326543 36 O -0.436136 1.334969 37 O -0.400109 1.624751 38 O -0.398837 1.628464 39 O -0.385075 1.302617 40 O -0.383508 1.312667 41 O -0.374385 1.448126 42 O -0.373362 1.440135 43 O -0.363123 1.118756 44 O -0.361784 1.121308 45 O -0.337290 0.777542 46 O -0.332789 0.892950 47 O -0.331197 0.910761 48 O -0.329297 0.897727 49 O -0.327539 0.922093 50 O -0.325172 0.889464 51 O -0.313955 1.012715 52 O -0.303904 1.893339 53 O -0.302812 1.772080 54 O -0.292954 1.042302 55 O -0.286104 0.910221 56 O -0.278206 0.894790 57 O -0.209988 0.929190 58 O -0.207067 0.947900 59 V 0.024365 0.861033 60 V 0.038460 0.840794 61 V 0.040647 0.450323 62 V 0.049621 0.604227 63 V 0.060665 0.640066 64 V 0.068918 0.821192 65 V 0.072119 0.746692 66 V 0.077165 1.397707 67 V 0.079849 1.333813 68 V 0.098825 0.809156 69 V 0.103262 1.146938 70 V 0.110701 0.885787 71 V 0.117226 1.060010 72 V 0.119681 1.696039 73 V 0.120597 1.648870 74 V 0.126754 0.997644 75 V 0.132200 1.017822 76 V 0.140838 1.041700 77 V 0.143464 1.016649 78 V 0.147285 1.008572 79 V 0.162978 1.128571 80 V 0.170711 1.182315 81 V 0.174358 1.017981 82 V 0.182572 0.922282 83 V 0.183606 1.049056 84 V 0.185600 0.940154 85 V 0.189550 0.877240 86 V 0.190960 0.977929 87 V 0.197431 1.008468 88 V 0.205512 0.946807 89 V 0.208982 1.136801 90 V 0.211858 1.336398 91 V 0.214309 1.365934 92 V 0.219599 1.199231 93 V 0.231965 1.297881 94 V 0.246209 1.407986 95 V 0.253120 1.900628 96 V 0.255212 1.811812 97 V 0.267239 0.851105 98 V 0.277194 0.992290 99 V 0.284782 1.138480 100 V 0.294487 1.142992 101 V 0.321387 0.990761 102 V 0.339439 1.001128 103 V 0.353246 1.065147 104 V 0.362206 1.040106 105 V 0.487444 1.750871 106 V 0.495222 1.728797 107 V 0.502293 1.750209 108 V 0.511654 1.776238 109 V 0.518452 2.155290 110 V 0.520393 1.999790 111 V 0.523141 2.191080 112 V 0.535178 2.053353 113 V 0.535487 1.987730 114 V 0.542922 2.023892 115 V 0.549516 1.828778 116 V 0.559399 1.915339 117 V 0.605809 2.196289 118 V 0.621657 2.544821 119 V 0.625551 2.624181 120 V 0.632022 2.139249 121 V 0.636525 2.292185 122 V 0.644527 2.025382 123 V 0.645440 1.998655 124 V 0.656232 2.150253 125 V 0.660981 2.043921 126 V 0.686517 2.294265 127 V 0.691842 2.156441 128 V 0.714917 2.003136 129 V 0.719328 1.932931 130 V 0.737732 2.089611 131 V 0.745029 2.206761 132 V 0.752169 2.085151 133 V 0.755629 2.070539 134 V 0.770618 2.164536 135 V 0.782680 2.189075 136 V 0.791392 2.356130 137 V 0.794995 2.313196 138 V 0.815199 2.300759 139 V 0.822631 2.415625 140 V 0.826116 2.399791 141 V 0.830151 2.377663 142 V 0.836607 2.350494 143 V 0.843930 2.348982 144 V 0.856779 2.190674 145 V 0.870309 2.311476 146 V 0.876121 2.273700 147 V 0.879446 2.314784 148 V 0.886595 2.422015 149 V 0.891927 2.361984 150 V 0.896543 2.557816 151 V 0.903523 2.411793 152 V 0.915229 2.419438 153 V 0.923362 2.388657 154 V 0.927948 2.428263 155 V 0.932665 2.320477 156 V 0.936822 2.396588 157 V 0.955929 2.452807 158 V 0.968178 2.315315 159 V 0.973653 2.280739 160 V 0.985655 2.276754 161 V 0.992570 2.338077 162 V 0.997482 2.222208 163 V 1.041303 2.533956 164 V 1.057022 2.623080 165 V 1.061756 2.658441 166 V 1.084530 2.655950 167 V 1.090740 2.731808 168 V 1.121189 2.808680 169 V 1.151719 2.699984 170 V 1.167975 2.595945 171 V 1.190679 2.318635 172 V 1.198300 2.330849 173 V 1.233009 2.745883 174 V 1.314975 2.824270 175 V 1.345681 2.572892 176 V 1.357624 2.586984 177 V 1.370657 2.683696 178 V 1.391087 2.810010 179 V 1.399707 2.600966 180 V 1.414295 2.659339 181 V 1.463330 2.688364 182 V 1.475473 2.676442 183 V 1.491602 2.434250 184 V 1.508823 2.465370 185 V 1.521001 2.544421 186 V 1.523673 2.631043 187 V 1.549809 2.650715 188 V 1.555035 2.666955 189 V 1.600402 2.643367 190 V 1.601199 2.639327 191 V 1.613221 2.641451 192 V 1.617421 2.646136 193 V 1.682015 2.866316 194 V 1.684874 2.879415 195 V 1.748302 3.141626 196 V 1.752467 3.163948 197 V 1.766494 2.908559 198 V 1.773064 2.926290 199 V 1.797895 2.894207 200 V 1.805616 3.089215 201 V 1.812799 3.129750 202 V 1.814527 3.118534 203 V 1.839077 3.068782 204 V 1.844907 3.058696 205 V 1.891726 3.105450 206 V 1.892729 3.107443 207 V 1.910120 3.234110 208 V 1.911636 3.241473 209 V 1.932264 3.273424 210 V 1.934547 3.305874 211 V 1.937476 3.248263 212 V 1.942413 3.314140 213 V 1.972823 3.248878 214 V 1.979895 3.314485 215 V 1.991276 3.270350 216 V 1.993327 3.300755 217 V 2.015691 3.262512 218 V 2.017197 3.265719 219 V 2.076319 3.277976 220 V 2.082446 3.282550 221 V 2.110072 2.867540 222 V 2.110910 2.853121 223 V 2.117833 3.318917 224 V 2.118199 3.314836 225 V 2.147873 3.269827 226 V 2.154484 3.234951 227 V 2.154997 3.234652 228 V 2.168987 3.205604 229 V 2.181855 3.257449 230 V 2.186470 3.221589 231 V 2.194082 3.131571 232 V 2.196217 3.158403 233 V 2.235130 3.440985 234 V 2.237788 3.372071 235 V 2.286012 3.516969 236 V 2.296370 3.517685 237 V 2.317116 3.280659 238 V 2.318724 3.274361 239 V 2.327674 3.180886 240 V 2.329651 3.170837 241 V 2.334874 3.187035 242 V 2.338780 3.191500 243 V 2.354202 3.410125 244 V 2.357303 3.424602 245 V 2.398288 3.634339 246 V 2.400817 3.606213 247 V 2.412802 3.471161 248 V 2.416521 3.506662 249 V 2.429630 3.572142 250 V 2.436207 3.550351 251 V 2.484276 3.541963 252 V 2.488321 3.548222 253 V 2.523432 3.574128 254 V 2.526127 3.578622 255 V 2.572566 3.809827 256 V 2.580486 3.831631 257 V 2.642566 3.812499 258 V 2.646223 3.770472 259 V 2.652322 3.828295 260 V 2.657842 3.879391 261 V 2.695866 4.008781 262 V 2.698169 4.038028 263 V 2.708588 4.067433 264 V 2.713563 4.089324 265 V 2.737913 3.623970 266 V 2.741909 3.697158 267 V 2.745281 3.757175 268 V 2.746953 3.809834 269 V 2.763805 3.903785 270 V 2.773645 3.947224 271 V 2.795441 3.872869 272 V 2.797084 3.879103 273 V 2.831027 3.953960 274 V 2.831728 3.953461 275 V 2.857027 3.753546 276 V 2.858761 3.761354 277 V 2.859617 3.763137 278 V 2.860313 3.762024 279 V 2.911722 4.341168 280 V 2.914975 4.358858 281 V 2.945754 4.157200 282 V 2.947141 4.165872 283 V 2.970604 4.203721 284 V 2.977122 4.196168 285 V 3.185164 4.784374 286 V 3.193058 4.794735 287 V 3.218224 4.695823 288 V 3.229856 4.708945 289 V 3.241772 4.836200 290 V 3.250262 4.832054 291 V 3.272090 4.880545 292 V 3.274711 4.880700 293 V 3.287295 4.896606 294 V 3.295585 4.906099 295 V 3.401415 5.032230 296 V 3.404766 5.031674 297 V 3.445992 5.109646 298 V 3.453231 5.108686 299 V 3.462442 5.104165 300 V 3.463880 5.104788 301 V 3.480390 5.037202 302 V 3.483270 5.039999 303 V 3.499358 5.037370 304 V 3.501465 5.035741 305 V 3.513994 5.179566 306 V 3.519054 5.183684 307 V 4.685082 1.762948 308 V 4.975270 1.645903 309 V 6.898902 2.793569 310 V 9.732875 3.458971 Total kinetic energy from orbitals= 5.530694934383D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2009 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2009); http://www.chem.wisc.edu/~nbo5 Analyzing the SCF density Job title: JSMg2THFNBO Storage needed: 481794 in NPA, 386788 in NBO ( 939524096 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 Mg 1 s Val( 3s) 0.38221 0.21866 2 Mg 1 s Ryd( 4s) 0.00022 3.37109 3 Mg 1 px Ryd( 4p) 0.01170 0.63226 4 Mg 1 px Ryd( 3p) 0.00127 0.53051 5 Mg 1 py Ryd( 4p) 0.01332 0.41855 6 Mg 1 py Ryd( 3p) 0.00117 0.39621 7 Mg 1 pz Ryd( 4p) 0.00931 0.27815 8 Mg 1 pz Ryd( 3p) 0.00112 0.23929 9 Mg 2 s Val( 3s) 0.38020 0.22187 10 Mg 2 s Ryd( 4s) 0.00024 3.36455 11 Mg 2 px Ryd( 4p) 0.01149 0.64870 12 Mg 2 px Ryd( 3p) 0.00108 0.50064 13 Mg 2 py Ryd( 4p) 0.01248 0.43185 14 Mg 2 py Ryd( 3p) 0.00097 0.39958 15 Mg 2 pz Ryd( 4p) 0.01000 0.26897 16 Mg 2 pz Ryd( 3p) 0.00116 0.22924 17 Cl 3 s Val( 3s) 1.97171 -0.72949 18 Cl 3 s Ryd( 4s) 0.00022 7.94940 19 Cl 3 px Val( 3p) 1.92579 -0.29468 20 Cl 3 px Ryd( 4p) 0.00009 0.97058 21 Cl 3 py Val( 3p) 1.98332 -0.28578 22 Cl 3 py Ryd( 4p) 0.00008 0.87472 23 Cl 3 pz Val( 3p) 1.94795 -0.29629 24 Cl 3 pz Ryd( 4p) 0.00012 1.20308 25 Cl 4 s Val( 3s) 1.97157 -0.73094 26 Cl 4 s Ryd( 4s) 0.00022 8.01386 27 Cl 4 px Val( 3p) 1.92540 -0.29624 28 Cl 4 px Ryd( 4p) 0.00009 0.97217 29 Cl 4 py Val( 3p) 1.98407 -0.28705 30 Cl 4 py Ryd( 4p) 0.00007 0.87996 31 Cl 4 pz Val( 3p) 1.94720 -0.29779 32 Cl 4 pz Ryd( 4p) 0.00012 1.18694 33 C 5 s Cor( 1s) 1.99951 -9.98038 34 C 5 s Val( 2s) 1.30464 -0.27285 35 C 5 s Ryd( 3s) 0.00529 1.17562 36 C 5 px Val( 2p) 1.43407 -0.06057 37 C 5 px Ryd( 3p) 0.00474 0.81873 38 C 5 py Val( 2p) 1.44791 -0.06239 39 C 5 py Ryd( 3p) 0.00495 0.83595 40 C 5 pz Val( 2p) 1.23331 -0.03210 41 C 5 pz Ryd( 3p) 0.00311 0.65486 42 C 5 dxy Ryd( 3d) 0.00031 2.07877 43 C 5 dxz Ryd( 3d) 0.00138 2.46188 44 C 5 dyz Ryd( 3d) 0.00002 1.93915 45 C 5 dx2y2 Ryd( 3d) 0.00080 2.16254 46 C 5 dz2 Ryd( 3d) 0.00061 2.23465 47 H 6 s Val( 1s) 0.78103 0.12267 48 H 6 s Ryd( 2s) 0.00071 0.71746 49 H 6 px Ryd( 2p) 0.00018 2.53589 50 H 6 py Ryd( 2p) 0.00009 2.36477 51 H 6 pz Ryd( 2p) 0.00034 2.91964 52 H 7 s Val( 1s) 0.78237 0.12134 53 H 7 s Ryd( 2s) 0.00075 0.72235 54 H 7 px Ryd( 2p) 0.00025 2.70420 55 H 7 py Ryd( 2p) 0.00009 2.35883 56 H 7 pz Ryd( 2p) 0.00026 2.75350 57 H 8 s Val( 1s) 0.76699 0.13718 58 H 8 s Ryd( 2s) 0.00076 0.70549 59 H 8 px Ryd( 2p) 0.00012 2.46927 60 H 8 py Ryd( 2p) 0.00039 3.00497 61 H 8 pz Ryd( 2p) 0.00007 2.36051 62 C 9 s Cor( 1s) 1.99951 -9.97989 63 C 9 s Val( 2s) 1.30432 -0.27216 64 C 9 s Ryd( 3s) 0.00527 1.17770 65 C 9 px Val( 2p) 1.42231 -0.05807 66 C 9 px Ryd( 3p) 0.00477 0.80604 67 C 9 py Val( 2p) 1.45418 -0.06270 68 C 9 py Ryd( 3p) 0.00509 0.82762 69 C 9 pz Val( 2p) 1.23725 -0.03197 70 C 9 pz Ryd( 3p) 0.00305 0.65973 71 C 9 dxy Ryd( 3d) 0.00034 2.08873 72 C 9 dxz Ryd( 3d) 0.00129 2.43478 73 C 9 dyz Ryd( 3d) 0.00002 1.93992 74 C 9 dx2y2 Ryd( 3d) 0.00080 2.16344 75 C 9 dz2 Ryd( 3d) 0.00067 2.25329 76 O 10 s Cor( 1s) 1.99978 -19.00150 77 O 10 s Val( 2s) 1.63488 -0.92939 78 O 10 s Ryd( 3s) 0.00077 1.86187 79 O 10 px Val( 2p) 1.63959 -0.34710 80 O 10 px Ryd( 3p) 0.00254 1.22757 81 O 10 py Val( 2p) 1.74163 -0.36354 82 O 10 py Ryd( 3p) 0.00239 1.26802 83 O 10 pz Val( 2p) 1.67117 -0.33841 84 O 10 pz Ryd( 3p) 0.00218 1.17784 85 O 10 dxy Ryd( 3d) 0.00071 1.96256 86 O 10 dxz Ryd( 3d) 0.00099 2.10824 87 O 10 dyz Ryd( 3d) 0.00118 2.17404 88 O 10 dx2y2 Ryd( 3d) 0.00119 2.15959 89 O 10 dz2 Ryd( 3d) 0.00040 1.98811 90 O 11 s Cor( 1s) 1.99978 -19.00058 91 O 11 s Val( 2s) 1.63495 -0.92910 92 O 11 s Ryd( 3s) 0.00078 1.86190 93 O 11 px Val( 2p) 1.50060 -0.34063 94 O 11 px Ryd( 3p) 0.00219 1.26709 95 O 11 py Val( 2p) 1.67832 -0.36398 96 O 11 py Ryd( 3p) 0.00214 1.29609 97 O 11 pz Val( 2p) 1.87319 -0.34321 98 O 11 pz Ryd( 3p) 0.00268 1.11824 99 O 11 dxy Ryd( 3d) 0.00073 2.09522 100 O 11 dxz Ryd( 3d) 0.00059 1.98844 101 O 11 dyz Ryd( 3d) 0.00093 2.03132 102 O 11 dx2y2 Ryd( 3d) 0.00137 2.28107 103 O 11 dz2 Ryd( 3d) 0.00085 2.00162 104 C 12 s Cor( 1s) 1.99913 -10.13943 105 C 12 s Val( 2s) 1.04099 -0.27361 106 C 12 s Ryd( 3s) 0.00164 1.21447 107 C 12 px Val( 2p) 1.11497 -0.10871 108 C 12 px Ryd( 3p) 0.00227 0.57319 109 C 12 py Val( 2p) 0.93638 -0.10063 110 C 12 py Ryd( 3p) 0.00420 0.66881 111 C 12 pz Val( 2p) 1.00337 -0.10365 112 C 12 pz Ryd( 3p) 0.00378 0.70778 113 C 12 dxy Ryd( 3d) 0.00121 2.23199 114 C 12 dxz Ryd( 3d) 0.00107 2.20324 115 C 12 dyz Ryd( 3d) 0.00189 2.30240 116 C 12 dx2y2 Ryd( 3d) 0.00094 2.12903 117 C 12 dz2 Ryd( 3d) 0.00098 2.07441 118 C 13 s Cor( 1s) 1.99917 -10.07723 119 C 13 s Val( 2s) 1.05078 -0.26957 120 C 13 s Ryd( 3s) 0.00060 1.34544 121 C 13 px Val( 2p) 1.06149 -0.10983 122 C 13 px Ryd( 3p) 0.00161 0.58874 123 C 13 py Val( 2p) 1.24906 -0.11220 124 C 13 py Ryd( 3p) 0.00387 0.82218 125 C 13 pz Val( 2p) 1.12666 -0.10609 126 C 13 pz Ryd( 3p) 0.00153 0.58127 127 C 13 dxy Ryd( 3d) 0.00056 2.07626 128 C 13 dxz Ryd( 3d) 0.00072 2.15562 129 C 13 dyz Ryd( 3d) 0.00107 2.23932 130 C 13 dx2y2 Ryd( 3d) 0.00102 2.23473 131 C 13 dz2 Ryd( 3d) 0.00068 2.14010 132 C 14 s Cor( 1s) 1.99914 -10.14038 133 C 14 s Val( 2s) 1.04538 -0.27557 134 C 14 s Ryd( 3s) 0.00164 1.21052 135 C 14 px Val( 2p) 1.08987 -0.10710 136 C 14 px Ryd( 3p) 0.00233 0.58992 137 C 14 py Val( 2p) 0.80427 -0.09265 138 C 14 py Ryd( 3p) 0.00512 0.60590 139 C 14 pz Val( 2p) 1.16283 -0.11049 140 C 14 pz Ryd( 3p) 0.00245 0.74317 141 C 14 dxy Ryd( 3d) 0.00131 2.25778 142 C 14 dxz Ryd( 3d) 0.00134 2.32233 143 C 14 dyz Ryd( 3d) 0.00133 2.14222 144 C 14 dx2y2 Ryd( 3d) 0.00087 2.05766 145 C 14 dz2 Ryd( 3d) 0.00108 2.14668 146 H 15 s Val( 1s) 0.76956 0.06595 147 H 15 s Ryd( 2s) 0.00176 0.62119 148 H 15 px Ryd( 2p) 0.00025 2.70866 149 H 15 py Ryd( 2p) 0.00012 2.41595 150 H 15 pz Ryd( 2p) 0.00025 2.61775 151 H 16 s Val( 1s) 0.75233 0.08326 152 H 16 s Ryd( 2s) 0.00199 0.64459 153 H 16 px Ryd( 2p) 0.00015 2.53743 154 H 16 py Ryd( 2p) 0.00014 2.36491 155 H 16 pz Ryd( 2p) 0.00040 2.84849 156 C 17 s Cor( 1s) 1.99919 -10.07908 157 C 17 s Val( 2s) 1.05336 -0.27138 158 C 17 s Ryd( 3s) 0.00061 1.35800 159 C 17 px Val( 2p) 1.02532 -0.10842 160 C 17 px Ryd( 3p) 0.00140 0.57995 161 C 17 py Val( 2p) 1.15391 -0.10824 162 C 17 py Ryd( 3p) 0.00168 0.59293 163 C 17 pz Val( 2p) 1.26126 -0.11266 164 C 17 pz Ryd( 3p) 0.00381 0.84627 165 C 17 dxy Ryd( 3d) 0.00099 2.25629 166 C 17 dxz Ryd( 3d) 0.00027 1.95854 167 C 17 dyz Ryd( 3d) 0.00138 2.39452 168 C 17 dx2y2 Ryd( 3d) 0.00043 2.01316 169 C 17 dz2 Ryd( 3d) 0.00094 2.21908 170 C 18 s Cor( 1s) 1.99915 -10.14161 171 C 18 s Val( 2s) 1.04596 -0.27657 172 C 18 s Ryd( 3s) 0.00159 1.20687 173 C 18 px Val( 2p) 0.80174 -0.09368 174 C 18 px Ryd( 3p) 0.00391 0.62722 175 C 18 py Val( 2p) 1.14100 -0.11159 176 C 18 py Ryd( 3p) 0.00248 0.62911 177 C 18 pz Val( 2p) 1.11505 -0.10844 178 C 18 pz Ryd( 3p) 0.00244 0.69540 179 C 18 dxy Ryd( 3d) 0.00124 2.24381 180 C 18 dxz Ryd( 3d) 0.00117 2.14270 181 C 18 dyz Ryd( 3d) 0.00066 2.07122 182 C 18 dx2y2 Ryd( 3d) 0.00119 2.13192 183 C 18 dz2 Ryd( 3d) 0.00169 2.33691 184 C 19 s Cor( 1s) 1.99918 -10.07956 185 C 19 s Val( 2s) 1.05261 -0.27184 186 C 19 s Ryd( 3s) 0.00062 1.35591 187 C 19 px Val( 2p) 1.21984 -0.11234 188 C 19 px Ryd( 3p) 0.00366 0.77118 189 C 19 py Val( 2p) 1.14027 -0.11171 190 C 19 py Ryd( 3p) 0.00186 0.63375 191 C 19 pz Val( 2p) 1.07990 -0.10774 192 C 19 pz Ryd( 3p) 0.00150 0.61125 193 C 19 dxy Ryd( 3d) 0.00057 2.06496 194 C 19 dxz Ryd( 3d) 0.00060 2.09359 195 C 19 dyz Ryd( 3d) 0.00097 2.21043 196 C 19 dx2y2 Ryd( 3d) 0.00118 2.33180 197 C 19 dz2 Ryd( 3d) 0.00069 2.13837 198 H 20 s Val( 1s) 0.78109 0.12376 199 H 20 s Ryd( 2s) 0.00072 0.71610 200 H 20 px Ryd( 2p) 0.00016 2.50337 201 H 20 py Ryd( 2p) 0.00009 2.36171 202 H 20 pz Ryd( 2p) 0.00035 2.95422 203 H 21 s Val( 1s) 0.78256 0.12192 204 H 21 s Ryd( 2s) 0.00078 0.71893 205 H 21 px Ryd( 2p) 0.00028 2.74850 206 H 21 py Ryd( 2p) 0.00009 2.35832 207 H 21 pz Ryd( 2p) 0.00023 2.71152 208 H 22 s Val( 1s) 0.76795 0.13687 209 H 22 s Ryd( 2s) 0.00077 0.70617 210 H 22 px Ryd( 2p) 0.00013 2.47733 211 H 22 py Ryd( 2p) 0.00039 2.99301 212 H 22 pz Ryd( 2p) 0.00007 2.36232 213 C 23 s Cor( 1s) 1.99913 -10.13834 214 C 23 s Val( 2s) 1.04142 -0.27226 215 C 23 s Ryd( 3s) 0.00163 1.22215 216 C 23 px Val( 2p) 0.70952 -0.08678 217 C 23 px Ryd( 3p) 0.00427 0.60606 218 C 23 py Val( 2p) 1.18749 -0.11313 219 C 23 py Ryd( 3p) 0.00426 0.72623 220 C 23 pz Val( 2p) 1.15796 -0.10933 221 C 23 pz Ryd( 3p) 0.00120 0.62990 222 C 23 dxy Ryd( 3d) 0.00097 2.16811 223 C 23 dxz Ryd( 3d) 0.00101 2.01679 224 C 23 dyz Ryd( 3d) 0.00099 2.21144 225 C 23 dx2y2 Ryd( 3d) 0.00165 2.23412 226 C 23 dz2 Ryd( 3d) 0.00149 2.31705 227 C 24 s Cor( 1s) 1.99917 -10.07584 228 C 24 s Val( 2s) 1.05080 -0.26823 229 C 24 s Ryd( 3s) 0.00056 1.34610 230 C 24 px Val( 2p) 1.15758 -0.10669 231 C 24 px Ryd( 3p) 0.00259 0.65871 232 C 24 py Val( 2p) 1.09562 -0.10748 233 C 24 py Ryd( 3p) 0.00225 0.65739 234 C 24 pz Val( 2p) 1.18333 -0.10970 235 C 24 pz Ryd( 3p) 0.00218 0.67831 236 C 24 dxy Ryd( 3d) 0.00097 2.27464 237 C 24 dxz Ryd( 3d) 0.00044 2.04825 238 C 24 dyz Ryd( 3d) 0.00113 2.25182 239 C 24 dx2y2 Ryd( 3d) 0.00060 2.04820 240 C 24 dz2 Ryd( 3d) 0.00091 2.23157 241 H 25 s Val( 1s) 0.74859 0.07627 242 H 25 s Ryd( 2s) 0.00192 0.63956 243 H 25 px Ryd( 2p) 0.00005 2.40166 244 H 25 py Ryd( 2p) 0.00014 2.45566 245 H 25 pz Ryd( 2p) 0.00038 2.89254 246 H 26 s Val( 1s) 0.74075 0.07659 247 H 26 s Ryd( 2s) 0.00103 0.61227 248 H 26 px Ryd( 2p) 0.00033 2.87567 249 H 26 py Ryd( 2p) 0.00015 2.47546 250 H 26 pz Ryd( 2p) 0.00008 2.41203 251 H 27 s Val( 1s) 0.75485 0.06861 252 H 27 s Ryd( 2s) 0.00161 0.62755 253 H 27 px Ryd( 2p) 0.00007 2.31502 254 H 27 py Ryd( 2p) 0.00022 2.68438 255 H 27 pz Ryd( 2p) 0.00028 2.74673 256 H 28 s Val( 1s) 0.73903 0.07853 257 H 28 s Ryd( 2s) 0.00091 0.60912 258 H 28 px Ryd( 2p) 0.00008 2.32826 259 H 28 py Ryd( 2p) 0.00015 2.57681 260 H 28 pz Ryd( 2p) 0.00034 2.85873 261 H 29 s Val( 1s) 0.74305 0.09041 262 H 29 s Ryd( 2s) 0.00097 0.69395 263 H 29 px Ryd( 2p) 0.00014 2.46799 264 H 29 py Ryd( 2p) 0.00045 2.92184 265 H 29 pz Ryd( 2p) 0.00006 2.37760 266 H 30 s Val( 1s) 0.77844 0.06009 267 H 30 s Ryd( 2s) 0.00200 0.61349 268 H 30 px Ryd( 2p) 0.00007 2.34843 269 H 30 py Ryd( 2p) 0.00009 2.44198 270 H 30 pz Ryd( 2p) 0.00047 2.94180 271 H 31 s Val( 1s) 0.74176 0.08844 272 H 31 s Ryd( 2s) 0.00161 0.64373 273 H 31 px Ryd( 2p) 0.00019 2.55708 274 H 31 py Ryd( 2p) 0.00015 2.44484 275 H 31 pz Ryd( 2p) 0.00032 2.75988 276 H 32 s Val( 1s) 0.78403 0.05345 277 H 32 s Ryd( 2s) 0.00211 0.62235 278 H 32 px Ryd( 2p) 0.00019 2.59047 279 H 32 py Ryd( 2p) 0.00027 2.67205 280 H 32 pz Ryd( 2p) 0.00016 2.46540 281 H 33 s Val( 1s) 0.74870 0.07497 282 H 33 s Ryd( 2s) 0.00188 0.63697 283 H 33 px Ryd( 2p) 0.00014 2.45049 284 H 33 py Ryd( 2p) 0.00020 2.62196 285 H 33 pz Ryd( 2p) 0.00023 2.67424 286 H 34 s Val( 1s) 0.74130 0.07448 287 H 34 s Ryd( 2s) 0.00101 0.61057 288 H 34 px Ryd( 2p) 0.00007 2.33932 289 H 34 py Ryd( 2p) 0.00039 2.94762 290 H 34 pz Ryd( 2p) 0.00011 2.47045 291 H 35 s Val( 1s) 0.73780 0.07852 292 H 35 s Ryd( 2s) 0.00089 0.60889 293 H 35 px Ryd( 2p) 0.00043 3.04678 294 H 35 py Ryd( 2p) 0.00007 2.36982 295 H 35 pz Ryd( 2p) 0.00007 2.34390 296 H 36 s Val( 1s) 0.75444 0.06805 297 H 36 s Ryd( 2s) 0.00164 0.62815 298 H 36 px Ryd( 2p) 0.00007 2.42743 299 H 36 py Ryd( 2p) 0.00031 2.77896 300 H 36 pz Ryd( 2p) 0.00019 2.53658 301 H 37 s Val( 1s) 0.75553 0.08114 302 H 37 s Ryd( 2s) 0.00137 0.67284 303 H 37 px Ryd( 2p) 0.00018 2.53624 304 H 37 py Ryd( 2p) 0.00042 2.81242 305 H 37 pz Ryd( 2p) 0.00006 2.40126 306 H 38 s Val( 1s) 0.76299 0.07064 307 H 38 s Ryd( 2s) 0.00142 0.60713 308 H 38 px Ryd( 2p) 0.00009 2.35494 309 H 38 py Ryd( 2p) 0.00006 2.36473 310 H 38 pz Ryd( 2p) 0.00049 3.02063 [ 40 electrons found in the effective core potential] Population inversion found on atom Mg 1 Population inversion found on atom Mg 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Mg 1 1.57967 10.00000 0.38221 0.03812 10.42033 Mg 2 1.58238 10.00000 0.38020 0.03742 10.41762 Cl 3 -0.82929 10.00000 7.82878 0.00051 17.82929 Cl 4 -0.82873 10.00000 7.82823 0.00049 17.82873 C 5 -1.44066 1.99951 5.41994 0.02121 7.44066 H 6 0.21765 0.00000 0.78103 0.00132 0.78235 H 7 0.21628 0.00000 0.78237 0.00135 0.78372 H 8 0.23166 0.00000 0.76699 0.00135 0.76834 C 9 -1.43884 1.99951 5.41804 0.02129 7.43884 O 10 -0.69941 1.99978 6.68727 0.01236 8.69941 O 11 -0.69909 1.99978 6.68706 0.01225 8.69909 C 12 -0.11282 1.99913 4.09571 0.01798 6.11282 C 13 -0.49881 1.99917 4.48798 0.01166 6.49881 C 14 -0.11896 1.99914 4.10234 0.01747 6.11896 H 15 0.22805 0.00000 0.76956 0.00239 0.77195 H 16 0.24499 0.00000 0.75233 0.00268 0.75501 C 17 -0.50454 1.99919 4.49385 0.01151 6.50454 C 18 -0.11926 1.99915 4.10375 0.01637 6.11926 C 19 -0.50345 1.99918 4.49261 0.01165 6.50345 H 20 0.21759 0.00000 0.78109 0.00132 0.78241 H 21 0.21605 0.00000 0.78256 0.00138 0.78395 H 22 0.23069 0.00000 0.76795 0.00136 0.76931 C 23 -0.11299 1.99913 4.09640 0.01746 6.11299 C 24 -0.49814 1.99917 4.48734 0.01163 6.49814 H 25 0.24892 0.00000 0.74859 0.00249 0.75108 H 26 0.25765 0.00000 0.74075 0.00160 0.74235 H 27 0.24297 0.00000 0.75485 0.00218 0.75703 H 28 0.25950 0.00000 0.73903 0.00147 0.74050 H 29 0.25533 0.00000 0.74305 0.00161 0.74467 H 30 0.21893 0.00000 0.77844 0.00263 0.78107 H 31 0.25596 0.00000 0.74176 0.00228 0.74404 H 32 0.21324 0.00000 0.78403 0.00273 0.78676 H 33 0.24886 0.00000 0.74870 0.00244 0.75114 H 34 0.25712 0.00000 0.74130 0.00158 0.74288 H 35 0.26073 0.00000 0.73780 0.00146 0.73927 H 36 0.24336 0.00000 0.75444 0.00220 0.75664 H 37 0.24244 0.00000 0.75553 0.00202 0.75756 H 38 0.23496 0.00000 0.76299 0.00206 0.76504 ==================================================================== * Total * 0.00000 63.99184 91.70685 0.30130 156.00000 Natural Population -------------------------------------------------------- Effective Core 40.00000 Core 23.99184 ( 99.9660% of 24) Valence 91.70685 ( 99.6814% of 92) Natural Minimal Basis 155.69870 ( 99.8069% of 156) Natural Rydberg Basis 0.30130 ( 0.1931% of 156) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mg 1 [core]3s( 0.38)4p( 0.03) Mg 2 [core]3s( 0.38)4p( 0.03) Cl 3 [core]3s( 1.97)3p( 5.86) Cl 4 [core]3s( 1.97)3p( 5.86) C 5 [core]2s( 1.30)2p( 4.12)3s( 0.01)3p( 0.01) H 6 1s( 0.78) H 7 1s( 0.78) H 8 1s( 0.77) C 9 [core]2s( 1.30)2p( 4.11)3s( 0.01)3p( 0.01) O 10 [core]2s( 1.63)2p( 5.05)3p( 0.01) O 11 [core]2s( 1.63)2p( 5.05)3p( 0.01) C 12 [core]2s( 1.04)2p( 3.05)3p( 0.01)3d( 0.01) C 13 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 14 [core]2s( 1.05)2p( 3.06)3p( 0.01)3d( 0.01) H 15 1s( 0.77) H 16 1s( 0.75) C 17 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 18 [core]2s( 1.05)2p( 3.06)3p( 0.01)3d( 0.01) C 19 [core]2s( 1.05)2p( 3.44)3p( 0.01) H 20 1s( 0.78) H 21 1s( 0.78) H 22 1s( 0.77) C 23 [core]2s( 1.04)2p( 3.05)3p( 0.01)3d( 0.01) C 24 [core]2s( 1.05)2p( 3.44)3p( 0.01) H 25 1s( 0.75) H 26 1s( 0.74) H 27 1s( 0.75) H 28 1s( 0.74) H 29 1s( 0.74) H 30 1s( 0.78) H 31 1s( 0.74) H 32 1s( 0.78) H 33 1s( 0.75) H 34 1s( 0.74) H 35 1s( 0.74) H 36 1s( 0.75) H 37 1s( 0.76) H 38 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) 1.90 155.05446 0.94554 12 34 0 12 0 2 0.13 2(2) 1.90 155.05446 0.94554 12 34 0 12 0 2 0.13 3(1) 1.80 155.05446 0.94554 12 34 0 12 0 2 0.13 4(2) 1.80 155.05446 0.94554 12 34 0 12 0 2 0.13 5(1) 1.70 154.61891 1.38109 12 32 0 14 0 2 0.36 6(2) 1.70 154.61891 1.38109 12 32 0 14 0 2 0.36 7(1) 1.60 154.61891 1.38109 12 32 0 14 0 2 0.36 8(2) 1.60 154.61891 1.38109 12 32 0 14 0 2 0.36 9(1) 1.50 154.61891 1.38109 12 32 0 14 0 2 0.36 10(2) 1.50 154.61891 1.38109 12 32 0 14 0 2 0.36 11(1) 1.90 155.05446 0.94554 12 34 0 12 0 2 0.13 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Effective Core 40.00000 Core 23.99185 ( 99.966% of 24) Valence Lewis 91.06261 ( 98.981% of 92) ================== ============================ Total Lewis 155.05446 ( 99.394% of 156) ----------------------------------------------------- Valence non-Lewis 0.74321 ( 0.476% of 156) Rydberg non-Lewis 0.20233 ( 0.130% of 156) ================== ============================ Total non-Lewis 0.94554 ( 0.606% of 156) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.99299) BD ( 1)Mg 1- C 9 ( 11.91%) 0.3451*Mg 1 s( 96.37%)p 0.04( 3.63%) 0.9817 0.0048 -0.1136 -0.0286 0.1471 0.0152 -0.0263 -0.0080 ( 88.09%) 0.9386* C 9 s( 21.38%)p 3.68( 78.61%)d 0.00( 0.00%) 0.0000 0.4604 -0.0431 0.6040 -0.0423 -0.6344 0.0449 0.1224 -0.0080 -0.0054 0.0012 -0.0011 -0.0003 -0.0033 2. (1.99259) BD ( 1)Mg 2- C 5 ( 11.83%) 0.3439*Mg 2 s( 96.39%)p 0.04( 3.61%) -0.9818 -0.0045 -0.1184 -0.0291 -0.1440 -0.0131 -0.0159 -0.0053 ( 88.17%) 0.9390* C 5 s( 21.44%)p 3.66( 78.55%)d 0.00( 0.00%) 0.0000 -0.4611 0.0433 0.6207 -0.0429 0.6229 -0.0443 0.0920 -0.0062 -0.0055 -0.0008 -0.0008 0.0000 0.0034 3. (1.99782) BD ( 1) C 5- H 6 ( 60.91%) 0.7804* C 5 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) 0.0001 0.5116 0.0200 0.3905 0.0121 -0.1224 -0.0022 0.7540 0.0306 -0.0009 0.0226 -0.0004 0.0074 0.0159 ( 39.09%) 0.6252* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0119 -0.0005 -0.0198 4. (1.99752) BD ( 1) C 5- H 7 ( 60.84%) 0.7800* C 5 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) 0.0001 0.5109 0.0199 0.5572 0.0187 -0.0818 -0.0005 -0.6477 -0.0270 0.0006 -0.0247 -0.0013 0.0131 0.0060 ( 39.16%) 0.6258* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0160 -0.0016 0.0163 5. (1.99691) BD ( 1) C 5- H 8 ( 61.60%) 0.7848* C 5 s( 26.32%)p 2.80( 73.60%)d 0.00( 0.08%) 0.0001 0.5126 0.0201 -0.3849 -0.0148 0.7658 0.0249 -0.0239 -0.0011 -0.0141 0.0000 -0.0005 -0.0201 -0.0135 ( 38.40%) 0.6197* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 0.0073 -0.0216 0.0002 6. (1.99792) BD ( 1) C 9- H 20 ( 60.91%) 0.7804* C 9 s( 26.27%)p 2.80( 73.65%)d 0.00( 0.08%) 0.0001 0.5121 0.0200 -0.3499 -0.0108 -0.1116 -0.0024 -0.7750 -0.0309 0.0005 0.0213 -0.0002 0.0062 0.0180 ( 39.09%) 0.6252* H 20 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 0.0108 -0.0007 0.0204 7. (1.99769) BD ( 1) C 9- H 21 ( 60.83%) 0.7799* C 9 s( 26.15%)p 2.82( 73.77%)d 0.00( 0.08%) 0.0001 0.5110 0.0199 -0.5931 -0.0207 -0.0755 -0.0012 0.6157 0.0253 -0.0011 -0.0243 0.0015 0.0144 0.0037 ( 39.17%) 0.6258* H 21 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 0.0170 -0.0016 -0.0153 8. (1.99708) BD ( 1) C 9- H 22 ( 61.55%) 0.7845* C 9 s( 26.31%)p 2.80( 73.61%)d 0.00( 0.08%) 0.0001 0.5125 0.0198 0.3966 0.0156 0.7586 0.0249 0.0501 0.0019 0.0148 0.0003 0.0015 -0.0196 -0.0135 ( 38.45%) 0.6201* H 22 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0076 -0.0215 -0.0008 9. (1.99306) BD ( 1) O 10- C 12 ( 69.82%) 0.8356* O 10 s( 29.88%)p 2.34( 70.02%)d 0.00( 0.10%) -0.0001 0.5466 0.0065 0.1564 0.0188 -0.6023 0.0022 0.5590 0.0100 0.0035 0.0017 -0.0269 -0.0153 0.0014 ( 30.18%) 0.5493* C 12 s( 17.97%)p 4.55( 81.80%)d 0.01( 0.23%) 0.0000 0.4226 0.0331 -0.1171 0.0196 0.6572 0.0420 -0.6079 -0.0237 -0.0093 0.0093 -0.0414 -0.0196 0.0077 10. (1.99322) BD ( 1) O 10- C 18 ( 69.70%) 0.8349* O 10 s( 28.77%)p 2.47( 71.13%)d 0.00( 0.10%) -0.0001 0.5363 0.0058 -0.7256 -0.0043 -0.0917 0.0143 -0.4195 -0.0144 0.0148 0.0185 0.0018 0.0181 -0.0111 ( 30.30%) 0.5504* C 18 s( 18.07%)p 4.52( 81.70%)d 0.01( 0.23%) 0.0000 0.4238 0.0325 0.7925 0.0418 0.1179 0.0239 0.4155 0.0046 0.0085 0.0348 0.0030 0.0305 -0.0079 11. (1.99340) BD ( 1) O 11- C 14 ( 69.76%) 0.8352* O 11 s( 29.06%)p 2.44( 70.84%)d 0.00( 0.10%) 0.0000 -0.5391 -0.0065 0.3477 0.0212 0.6924 -0.0019 0.3279 0.0038 -0.0076 -0.0057 -0.0203 0.0192 0.0110 ( 30.24%) 0.5499* C 14 s( 18.08%)p 4.52( 81.69%)d 0.01( 0.23%) 0.0000 -0.4239 -0.0333 -0.3335 0.0084 -0.7517 -0.0455 -0.3718 -0.0182 -0.0261 -0.0135 -0.0285 0.0212 0.0131 12. (1.99287) BD ( 1) O 11- C 23 ( 69.78%) 0.8354* O 11 s( 29.50%)p 2.39( 70.40%)d 0.00( 0.10%) -0.0001 0.5431 0.0061 0.8191 0.0090 -0.0683 0.0161 0.1673 0.0090 -0.0140 0.0053 0.0010 0.0209 -0.0182 ( 30.22%) 0.5497* C 23 s( 17.93%)p 4.56( 81.83%)d 0.01( 0.23%) 0.0000 0.4223 0.0321 -0.8862 -0.0415 0.1077 0.0288 -0.1375 0.0056 -0.0080 0.0149 0.0002 0.0395 -0.0220 13. (1.98873) BD ( 1) C 12- C 13 ( 49.69%) 0.7049* C 12 s( 29.05%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0003 0.5390 -0.0003 -0.7629 0.0068 -0.2852 -0.0042 0.2112 0.0258 0.0125 -0.0070 -0.0019 0.0196 -0.0122 ( 50.31%) 0.7093* C 13 s( 25.36%)p 2.94( 74.57%)d 0.00( 0.07%) 0.0002 0.5035 0.0072 0.8126 0.0161 0.2592 -0.0061 -0.1327 0.0170 0.0148 -0.0111 -0.0049 0.0172 -0.0093 14. (1.98514) BD ( 1) C 12- H 31 ( 63.15%) 0.7947* C 12 s( 27.40%)p 2.65( 72.52%)d 0.00( 0.08%) -0.0001 0.5235 -0.0025 0.4213 -0.0009 0.3448 -0.0089 0.6544 -0.0189 0.0111 0.0170 0.0170 0.0025 0.0100 ( 36.85%) 0.6070* H 31 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0036 -0.0133 -0.0101 -0.0197 15. (1.98966) BD ( 1) C 12- H 32 ( 61.26%) 0.7827* C 12 s( 25.64%)p 2.90( 74.27%)d 0.00( 0.09%) -0.0001 0.5062 -0.0122 0.4746 0.0141 -0.6028 0.0120 -0.3921 0.0118 -0.0180 -0.0123 0.0180 -0.0054 -0.0062 ( 38.74%) 0.6224* H 32 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0044 -0.0140 0.0172 0.0107 16. (1.97566) BD ( 1) C 13- C 19 ( 49.85%) 0.7060* C 13 s( 25.57%)p 2.91( 74.36%)d 0.00( 0.06%) 0.0003 0.5057 0.0047 -0.4407 -0.0196 0.0215 -0.0167 -0.7404 0.0049 0.0001 0.0146 -0.0050 0.0039 0.0196 ( 50.15%) 0.7082* C 19 s( 25.86%)p 2.86( 74.08%)d 0.00( 0.06%) 0.0003 0.5085 0.0038 0.3476 -0.0190 -0.0935 -0.0149 0.7814 0.0121 0.0020 0.0187 -0.0007 0.0050 0.0150 17. (1.98312) BD ( 1) C 13- H 33 ( 62.64%) 0.7915* C 13 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.07%) -0.0001 0.4905 -0.0079 -0.3792 -0.0010 0.5310 -0.0229 0.5764 0.0101 -0.0125 -0.0125 0.0195 -0.0063 0.0027 ( 37.36%) 0.6112* H 33 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0025 0.0104 -0.0142 -0.0164 18. (1.97917) BD ( 1) C 13- H 34 ( 62.82%) 0.7926* C 13 s( 24.93%)p 3.01( 75.00%)d 0.00( 0.07%) 0.0000 -0.4993 0.0011 0.0003 0.0095 0.8054 -0.0144 -0.3176 -0.0103 0.0017 -0.0010 0.0152 0.0199 0.0085 ( 37.18%) 0.6098* H 34 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0008 -0.0006 -0.0218 0.0089 19. (1.98917) BD ( 1) C 14- H 15 ( 61.80%) 0.7861* C 14 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) 0.0001 -0.5120 0.0061 0.5748 0.0007 0.3088 -0.0107 -0.5577 0.0112 -0.0104 0.0218 0.0132 -0.0078 -0.0038 ( 38.20%) 0.6181* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0030 -0.0169 -0.0086 0.0158 20. (1.98876) BD ( 1) C 14- H 16 ( 62.74%) 0.7921* C 14 s( 26.85%)p 2.72( 73.07%)d 0.00( 0.08%) 0.0001 -0.5181 0.0080 0.3749 0.0057 -0.2364 0.0013 0.7307 -0.0161 0.0076 -0.0167 0.0124 -0.0033 -0.0177 ( 37.26%) 0.6104* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0042 -0.0122 0.0076 -0.0218 21. (1.98984) BD ( 1) C 14- C 17 ( 49.74%) 0.7053* C 14 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0003 0.5378 -0.0007 0.6451 -0.0151 -0.5281 -0.0167 -0.1206 -0.0044 -0.0214 -0.0039 0.0024 0.0090 -0.0134 ( 50.26%) 0.7090* C 17 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.07%) 0.0002 0.5022 0.0071 -0.7021 -0.0215 0.4910 -0.0116 0.1114 -0.0063 -0.0220 -0.0054 0.0051 0.0025 -0.0139 22. (1.97566) BD ( 1) C 17- C 24 ( 50.21%) 0.7086* C 17 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) 0.0003 0.5088 0.0039 0.7054 0.0167 0.4920 -0.0159 -0.0138 -0.0136 0.0202 0.0005 0.0017 0.0010 -0.0138 ( 49.79%) 0.7056* C 24 s( 25.52%)p 2.92( 74.41%)d 0.00( 0.06%) 0.0003 0.5052 0.0050 -0.6394 0.0119 -0.5767 -0.0206 -0.0452 -0.0103 0.0198 -0.0031 0.0004 0.0079 -0.0132 23. (1.98533) BD ( 1) C 17- H 27 ( 62.33%) 0.7895* C 17 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.07%) 0.0001 -0.4886 0.0075 -0.0566 0.0010 0.5683 0.0145 -0.6585 0.0197 0.0015 -0.0022 0.0228 0.0089 -0.0117 ( 37.67%) 0.6137* H 27 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0019 0.0019 -0.0161 0.0174 24. (1.98133) BD ( 1) C 17- H 28 ( 62.96%) 0.7935* C 17 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) 0.0000 -0.4994 0.0006 0.0683 -0.0038 0.4391 0.0082 0.7430 -0.0162 -0.0024 -0.0039 -0.0194 0.0049 -0.0163 ( 37.04%) 0.6086* H 28 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0007 -0.0013 -0.0121 -0.0201 25. (1.98956) BD ( 1) C 18- C 19 ( 49.78%) 0.7055* C 18 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0003 0.5382 0.0001 -0.3516 -0.0137 -0.6944 0.0009 0.3215 -0.0176 0.0130 -0.0068 -0.0174 -0.0139 -0.0053 ( 50.22%) 0.7087* C 19 s( 25.21%)p 2.96( 74.72%)d 0.00( 0.07%) 0.0002 0.5020 0.0077 0.3147 -0.0142 0.7084 0.0086 -0.3815 -0.0199 0.0181 -0.0062 -0.0138 -0.0111 -0.0080 26. (1.98886) BD ( 1) C 18- H 37 ( 62.51%) 0.7906* C 18 s( 26.62%)p 2.75( 73.29%)d 0.00( 0.08%) -0.0001 0.5159 -0.0085 -0.4608 0.0085 0.7046 -0.0039 0.1544 -0.0134 -0.0214 -0.0073 0.0073 -0.0102 -0.0126 ( 37.49%) 0.6123* H 37 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0026 0.0136 -0.0217 -0.0038 27. (1.98864) BD ( 1) C 18- H 38 ( 62.09%) 0.7880* C 18 s( 26.40%)p 2.78( 73.51%)d 0.00( 0.08%) 0.0001 -0.5138 0.0057 -0.1756 0.0031 0.0778 -0.0111 0.8355 -0.0091 0.0004 0.0110 -0.0048 0.0011 -0.0261 ( 37.91%) 0.6157* H 38 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0027 0.0046 -0.0018 -0.0246 28. (1.98087) BD ( 1) C 19- H 35 ( 63.02%) 0.7938* C 19 s( 24.98%)p 3.00( 74.95%)d 0.00( 0.07%) 0.0000 -0.4998 0.0007 0.8607 -0.0087 -0.0639 0.0149 -0.0655 0.0078 0.0048 0.0030 0.0000 -0.0221 0.0127 ( 36.98%) 0.6081* H 35 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0007 -0.0235 0.0012 0.0020 29. (1.98497) BD ( 1) C 19- H 36 ( 62.35%) 0.7896* C 19 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.07%) 0.0001 -0.4886 0.0078 -0.1946 0.0251 0.6955 0.0004 0.4881 -0.0010 0.0101 0.0071 -0.0208 0.0126 0.0007 ( 37.65%) 0.6136* H 36 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0020 0.0044 -0.0193 -0.0132 30. (1.98873) BD ( 1) C 23- C 24 ( 49.69%) 0.7049* C 23 s( 29.05%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0003 0.5390 0.0005 0.2753 0.0231 -0.5591 0.0130 -0.5654 -0.0042 -0.0064 -0.0074 0.0227 -0.0100 0.0061 ( 50.31%) 0.7093* C 24 s( 25.38%)p 2.94( 74.55%)d 0.00( 0.07%) 0.0002 0.5037 0.0074 -0.1904 0.0185 0.6059 0.0132 0.5844 0.0086 -0.0094 -0.0117 0.0214 -0.0068 0.0043 31. (1.98492) BD ( 1) C 23- H 29 ( 62.98%) 0.7936* C 23 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) -0.0001 0.5218 -0.0021 0.3554 -0.0082 0.7693 -0.0156 -0.0913 0.0115 0.0174 -0.0037 -0.0048 -0.0179 -0.0126 ( 37.02%) 0.6085* H 29 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0017 -0.0110 -0.0230 0.0022 32. (1.98960) BD ( 1) C 23- H 30 ( 61.53%) 0.7844* C 23 s( 25.84%)p 2.87( 74.07%)d 0.00( 0.09%) -0.0001 0.5082 -0.0127 0.0816 0.0041 -0.2860 0.0227 0.8073 0.0019 -0.0019 0.0042 -0.0165 -0.0049 0.0233 ( 38.47%) 0.6203* H 30 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0044 -0.0029 0.0076 -0.0237 33. (1.98311) BD ( 1) C 24- H 25 ( 62.65%) 0.7915* C 24 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.07%) 0.0001 -0.4905 0.0081 -0.1039 -0.0215 -0.3757 0.0116 0.7785 -0.0052 -0.0013 0.0031 0.0193 0.0050 -0.0181 ( 37.35%) 0.6112* H 25 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0025 0.0034 0.0103 -0.0215 34. (1.97921) BD ( 1) C 24- H 26 ( 62.85%) 0.7928* C 24 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 -0.0014 0.7368 -0.0013 -0.3967 0.0085 0.2212 -0.0182 -0.0171 0.0118 -0.0058 0.0118 -0.0098 ( 37.15%) 0.6095* H 26 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0008 -0.0201 0.0110 -0.0055 35. (1.99951) CR ( 1) C 5 s(100.00%) 1.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99951) CR ( 1) C 9 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99978) CR ( 1) O 10 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99978) CR ( 1) O 11 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99913) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99917) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99914) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99919) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99915) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99918) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99913) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99917) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99722) LP ( 1)Cl 3 s( 65.23%)p 0.53( 34.77%) 0.8077 -0.0042 0.0791 -0.0001 0.0272 0.0009 -0.5837 0.0014 48. (1.98553) LP ( 2)Cl 3 s( 1.68%)p58.67( 98.32%) 0.1294 0.0020 -0.0349 -0.0008 -0.9826 -0.0023 0.1287 0.0014 49. (1.92549) LP ( 3)Cl 3 s( 0.41%)p99.99( 99.59%) 0.0638 0.0009 0.9733 0.0006 0.0027 0.0005 0.2204 -0.0003 50. (1.92068) LP ( 4)Cl 3 s( 32.69%)p 2.06( 67.31%) 0.5717 0.0056 -0.2125 0.0001 0.1838 0.0002 0.7708 -0.0028 51. (1.99692) LP ( 1)Cl 4 s( 64.30%)p 0.56( 35.70%) 0.8019 -0.0042 -0.0742 0.0001 0.0984 0.0008 0.5846 -0.0011 52. (1.98532) LP ( 2)Cl 4 s( 2.70%)p36.10( 97.30%) 0.1642 0.0021 0.0212 0.0009 -0.9846 -0.0021 -0.0567 -0.0013 53. (1.92510) LP ( 3)Cl 4 s( 0.21%)p99.99( 99.79%) 0.0463 0.0009 -0.9811 -0.0004 -0.0026 0.0009 -0.1876 -0.0003 54. (1.92102) LP ( 4)Cl 4 s( 32.79%)p 2.05( 67.21%) 0.5726 0.0055 0.1772 -0.0001 0.1446 0.0003 -0.7872 0.0027 55. (1.95180) LP ( 1) O 10 s( 8.79%)p10.37( 91.17%)d 0.00( 0.04%) 0.0000 0.2965 0.0014 0.6384 0.0005 -0.1979 -0.0054 -0.6818 -0.0007 -0.0023 0.0132 0.0063 -0.0120 -0.0028 56. (1.94455) LP ( 2) O 10 s( 32.52%)p 2.07( 67.47%)d 0.00( 0.01%) -0.0001 0.5702 -0.0077 0.2008 -0.0083 0.7672 -0.0144 0.2133 0.0005 -0.0052 -0.0008 -0.0017 0.0033 0.0037 57. (1.95138) LP ( 1) O 11 s( 8.30%)p11.04( 91.66%)d 0.00( 0.04%) 0.0000 0.2881 0.0016 -0.3718 0.0019 -0.0068 -0.0039 0.8822 0.0029 0.0028 0.0125 -0.0112 -0.0059 -0.0065 58. (1.94447) LP ( 2) O 11 s( 33.10%)p 2.02( 66.89%)d 0.00( 0.01%) -0.0001 0.5753 -0.0079 -0.2616 0.0068 0.7174 -0.0152 -0.2926 -0.0002 0.0049 -0.0009 0.0016 0.0035 0.0032 59. (0.02322) RY*( 1)Mg 1 s( 3.85%)p24.99( 96.15%) 0.1876 -0.0574 0.7019 0.1406 -0.6640 -0.0011 0.0824 0.0378 60. (0.00956) RY*( 2)Mg 1 s( 0.04%)p99.99( 99.96%) 0.0119 0.0157 -0.0747 0.1003 0.0684 -0.0858 0.9854 0.0308 61. (0.00816) RY*( 3)Mg 1 s( 0.12%)p99.99( 99.88%) -0.0243 0.0253 0.6718 0.0293 0.7053 -0.2207 -0.0205 0.0037 62. (0.00139) RY*( 4)Mg 1 s( 1.32%)p74.60( 98.68%) 0.0106 0.1145 -0.1407 0.7298 -0.0405 -0.4469 -0.1083 -0.4704 63. (0.00106) RY*( 5)Mg 1 s( 2.19%)p44.66( 97.81%) 0.0112 0.1476 -0.1161 0.1929 -0.0547 -0.4638 -0.0936 0.8370 64. (0.00052) RY*( 6)Mg 1 s( 1.15%)p85.61( 98.85%) 0.0137 0.1066 -0.0213 -0.6301 -0.1731 -0.6975 0.0204 -0.2722 65. (0.00010) RY*( 7)Mg 1 s( 94.96%)p 0.05( 5.04%) 0.0022 0.9745 0.0621 -0.0400 -0.0273 0.2060 0.0143 -0.0400 66. (0.02251) RY*( 1)Mg 2 s( 3.81%)p25.28( 96.19%) 0.1872 -0.0550 -0.7261 -0.1613 -0.6338 -0.0147 -0.0754 -0.0336 67. (0.01013) RY*( 2)Mg 2 s( 0.02%)p99.99( 99.98%) 0.0012 0.0147 0.0403 -0.0557 0.0852 -0.0793 -0.9903 0.0294 68. (0.00795) RY*( 3)Mg 2 s( 0.19%)p99.99( 99.81%) -0.0271 0.0348 -0.6448 -0.0214 0.7310 -0.2105 0.0555 0.0087 69. (0.00122) RY*( 4)Mg 2 s( 0.22%)p99.99( 99.78%) 0.0039 0.0462 0.0702 -0.4510 -0.0186 -0.1733 0.0670 0.8687 70. (0.00091) RY*( 5)Mg 2 s( 7.04%)p13.20( 92.96%) 0.0104 0.2652 0.1755 -0.5832 -0.0437 -0.5869 0.0736 -0.4548 71. (0.00047) RY*( 6)Mg 2 s( 0.24%)p99.99( 99.76%) 0.0133 0.0474 0.0193 0.6368 -0.1785 -0.7270 0.0138 0.1765 72. (0.00010) RY*( 7)Mg 2 s( 92.08%)p 0.09( 7.92%) 0.0034 0.9596 -0.0723 0.1437 -0.0430 0.2144 -0.0155 0.0724 73. (0.00020) RY*( 1)Cl 3 s( 51.29%)p 0.95( 48.71%) -0.0004 0.7162 0.0006 0.0083 -0.0009 0.2149 -0.0070 -0.6639 74. (0.00009) RY*( 2)Cl 3 s( 2.80%)p34.75( 97.20%) 75. (0.00005) RY*( 3)Cl 3 s( 2.55%)p38.24( 97.45%) 76. (0.00002) RY*( 4)Cl 3 s( 43.36%)p 1.31( 56.64%) 77. (0.00020) RY*( 1)Cl 4 s( 50.26%)p 0.99( 49.74%) -0.0005 0.7089 -0.0006 0.0076 -0.0003 0.2472 0.0067 0.6604 78. (0.00009) RY*( 2)Cl 4 s( 1.53%)p64.46( 98.47%) 79. (0.00005) RY*( 3)Cl 4 s( 3.85%)p24.97( 96.15%) 80. (0.00002) RY*( 4)Cl 4 s( 44.36%)p 1.25( 55.64%) 81. (0.00105) RY*( 1) C 5 s( 0.55%)p99.99( 98.24%)d 2.19( 1.21%) 0.0000 0.0033 0.0743 -0.0129 0.1189 -0.0050 -0.1066 0.0402 -0.9773 -0.0053 -0.0299 -0.1028 0.0162 -0.0190 82. (0.00083) RY*( 2) C 5 s( 37.45%)p 1.63( 61.17%)d 0.04( 1.39%) 0.0000 0.0198 0.6116 -0.0537 -0.1066 -0.0337 -0.7630 -0.0139 0.1179 -0.0954 0.0082 0.0039 0.0677 0.0094 83. (0.00058) RY*( 3) C 5 s( 6.31%)p14.68( 92.68%)d 0.16( 1.01%) 0.0000 0.0134 0.2509 -0.0037 -0.9040 -0.0459 0.3030 -0.0005 -0.1252 0.0086 -0.0214 -0.0020 -0.0799 0.0565 84. (0.00002) RY*( 4) C 5 s( 50.47%)p 0.86( 43.37%)d 0.12( 6.16%) 85. (0.00000) RY*( 5) C 5 s( 0.60%)p 0.70( 0.42%)d99.99( 98.99%) 86. (0.00000) RY*( 6) C 5 s( 0.02%)p14.49( 0.26%)d99.99( 99.72%) 87. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 1.05%)d93.84( 98.94%) 88. (0.00001) RY*( 8) C 5 s( 2.80%)p 0.77( 2.17%)d33.93( 95.03%) 89. (0.00000) RY*( 9) C 5 s( 1.69%)p 0.60( 1.01%)d57.55( 97.30%) 90. (0.00074) RY*( 1) H 6 s( 95.70%)p 0.04( 4.30%) -0.0012 0.9783 0.0089 0.1749 -0.1108 91. (0.00008) RY*( 2) H 6 s( 0.28%)p99.99( 99.72%) 92. (0.00007) RY*( 3) H 6 s( 1.94%)p50.64( 98.06%) 93. (0.00000) RY*( 4) H 6 s( 2.13%)p45.86( 97.87%) 94. (0.00078) RY*( 1) H 7 s( 95.95%)p 0.04( 4.05%) -0.0010 0.9796 -0.0192 0.1666 0.1111 95. (0.00008) RY*( 2) H 7 s( 0.27%)p99.99( 99.73%) 96. (0.00007) RY*( 3) H 7 s( 1.89%)p51.92( 98.11%) 97. (0.00000) RY*( 4) H 7 s( 1.94%)p50.67( 98.06%) 98. (0.00080) RY*( 1) H 8 s( 95.67%)p 0.05( 4.33%) -0.0010 0.9781 0.2067 -0.0141 0.0201 99. (0.00008) RY*( 2) H 8 s( 2.39%)p40.84( 97.61%) 100. (0.00007) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 101. (0.00001) RY*( 4) H 8 s( 1.97%)p49.74( 98.03%) 102. (0.00109) RY*( 1) C 9 s( 7.83%)p11.61( 90.86%)d 0.17( 1.31%) 0.0000 0.0104 0.2796 0.0333 -0.1436 -0.0156 -0.4024 -0.0300 0.8508 0.0276 -0.0203 0.0987 0.0431 -0.0173 103. (0.00084) RY*( 2) C 9 s( 29.95%)p 2.30( 68.75%)d 0.04( 1.30%) 0.0000 0.0181 0.5470 0.0435 0.2241 -0.0331 -0.6540 0.0297 -0.4536 0.0881 0.0200 -0.0346 0.0573 0.0183 104. (0.00062) RY*( 3) C 9 s( 5.04%)p18.65( 93.99%)d 0.19( 0.97%) 0.0000 0.0130 0.2241 0.0002 0.8828 -0.0450 0.3239 -0.0022 0.2316 -0.0083 -0.0294 0.0042 -0.0812 0.0465 105. (0.00002) RY*( 4) C 9 s( 53.04%)p 0.80( 42.45%)d 0.09( 4.51%) 106. (0.00000) RY*( 5) C 9 s( 0.53%)p 0.78( 0.41%)d99.99( 99.06%) 107. (0.00000) RY*( 6) C 9 s( 0.01%)p 1.00( 0.27%)d99.99( 99.72%) 108. (0.00000) RY*( 7) C 9 s( 0.01%)p 1.00( 1.15%)d85.78( 98.84%) 109. (0.00000) RY*( 8) C 9 s( 2.03%)p 0.79( 1.61%)d47.47( 96.36%) 110. (0.00000) RY*( 9) C 9 s( 1.46%)p 0.58( 0.85%)d66.96( 97.69%) 111. (0.00313) RY*( 1) O 10 s( 0.04%)p99.99( 96.55%)d83.50( 3.41%) 0.0000 -0.0033 0.0199 -0.0056 0.5740 0.0020 -0.4519 0.0020 -0.6571 -0.0751 0.0747 0.0850 -0.1249 0.0045 112. (0.00196) RY*( 2) O 10 s( 9.76%)p 8.06( 78.64%)d 1.19( 11.60%) 0.0000 -0.0034 0.3123 0.0043 0.5984 0.0220 0.6407 -0.0049 0.1312 -0.2511 0.1825 -0.0642 0.0124 0.1241 113. (0.00075) RY*( 3) O 10 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.00%) 0.0000 0.0004 0.0043 -0.0230 0.4289 0.0083 -0.4646 -0.0215 0.6922 0.0229 -0.2128 -0.1280 -0.2193 -0.0987 114. (0.00047) RY*( 4) O 10 s( 82.76%)p 0.14( 11.28%)d 0.07( 5.97%) 0.0000 -0.0069 0.9097 0.0029 -0.2262 0.0062 -0.2474 0.0026 -0.0174 0.0916 0.1521 -0.1645 0.0152 -0.0289 115. (0.00022) RY*( 5) O 10 s( 0.01%)p 1.00( 3.30%)d29.30( 96.69%) 0.0000 0.0038 0.0089 -0.0078 -0.1663 -0.0076 -0.0722 0.0020 -0.0024 -0.8371 -0.0152 -0.0051 -0.0171 -0.5153 116. (0.00015) RY*( 6) O 10 s( 1.19%)p 9.67( 11.55%)d73.08( 87.26%) 0.0000 -0.0005 0.1093 0.0120 0.1177 0.0107 0.2828 0.0040 -0.1462 0.4188 -0.3514 0.0581 -0.1454 -0.7411 117. (0.00011) RY*( 7) O 10 s( 0.06%)p99.99( 7.63%)d99.99( 92.31%) 0.0000 0.0024 0.0241 -0.0134 -0.1177 0.0072 0.1311 -0.0218 -0.2110 -0.1465 -0.5267 -0.5457 -0.4886 0.2962 118. (0.00002) RY*( 8) O 10 s( 1.13%)p 2.04( 2.29%)d85.79( 96.58%) 119. (0.00003) RY*( 9) O 10 s( 5.09%)p 0.19( 0.98%)d18.46( 93.93%) 120. (0.00303) RY*( 1) O 11 s( 0.09%)p99.99( 96.90%)d32.57( 3.01%) 0.0000 0.0029 0.0303 -0.0044 0.2366 0.0027 0.3495 0.0045 -0.8893 -0.0314 -0.0647 0.1449 0.0624 0.0054 121. (0.00188) RY*( 2) O 11 s( 10.14%)p 7.52( 76.30%)d 1.34( 13.56%) 0.0000 -0.0039 0.3184 0.0015 -0.6824 0.0238 0.5441 0.0026 0.0255 0.3346 0.1440 0.0055 0.0535 -0.0033 122. (0.00085) RY*( 3) O 11 s( 0.55%)p99.99( 88.28%)d20.27( 11.17%) 0.0000 -0.0006 0.0742 -0.0279 0.6010 -0.0083 0.6047 -0.0128 0.3937 0.0410 0.1339 -0.0954 0.2869 0.0258 123. (0.00047) RY*( 4) O 11 s( 82.02%)p 0.14( 11.79%)d 0.08( 6.19%) 0.0000 -0.0069 0.9056 -0.0035 0.1930 0.0061 -0.2836 -0.0030 -0.0126 -0.0360 0.0539 0.1200 0.0148 -0.2076 124. (0.00022) RY*( 5) O 11 s( 0.12%)p40.22( 5.03%)d99.99( 94.85%) 0.0000 0.0033 0.0352 0.0050 -0.0194 -0.0081 -0.1912 -0.0040 -0.1150 -0.0918 0.7271 -0.0251 0.2031 0.6079 125. (0.00014) RY*( 6) O 11 s( 0.73%)p16.06( 11.70%)d99.99( 87.57%) 0.0000 -0.0011 0.0853 -0.0009 -0.0680 0.0161 0.3107 0.0021 0.1248 -0.6820 0.0821 0.2415 -0.5763 0.1158 126. (0.00010) RY*( 7) O 11 s( 0.55%)p12.78( 7.03%)d99.99( 92.42%) 0.0000 0.0032 0.0741 -0.0247 -0.2628 -0.0082 0.0193 -0.0042 -0.0139 -0.6190 -0.2679 -0.2472 0.6388 -0.0059 127. (0.00002) RY*( 8) O 11 s( 1.59%)p 1.55( 2.47%)d60.23( 95.94%) 128. (0.00002) RY*( 9) O 11 s( 4.23%)p 0.17( 0.71%)d22.46( 95.06%) 129. (0.00386) RY*( 1) C 12 s( 4.55%)p20.50( 93.33%)d 0.46( 2.11%) 0.0000 -0.0232 0.2121 -0.0052 0.4556 -0.0347 0.7844 0.0459 -0.3274 -0.1386 0.0002 -0.0319 -0.0268 0.0136 130. (0.00294) RY*( 2) C 12 s( 11.53%)p 6.43( 74.12%)d 1.24( 14.35%) 0.0000 0.0062 0.3395 -0.0136 -0.3011 -0.0362 -0.2219 -0.0150 -0.7743 0.0622 0.3356 0.1046 0.1232 0.0303 131. (0.00135) RY*( 3) C 12 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 0.0048 0.0045 -0.0022 -0.7096 0.0133 0.4690 -0.0012 0.2171 -0.3010 0.0526 0.2515 0.2681 -0.0268 132. (0.00112) RY*( 4) C 12 s( 5.76%)p 0.58( 3.37%)d15.77( 90.87%) 0.0000 -0.0007 0.2401 0.0138 -0.0780 -0.0157 0.1074 -0.0049 0.1248 0.4780 -0.1665 -0.1999 0.3290 0.7102 133. (0.00038) RY*( 5) C 12 s( 57.41%)p 0.13( 7.59%)d 0.61( 35.00%) 0.0000 0.0001 0.7577 0.0160 -0.1928 -0.0168 -0.0395 0.0263 0.1894 -0.0287 -0.2849 -0.2660 -0.3594 -0.2609 134. (0.00020) RY*( 6) C 12 s( 2.81%)p 1.02( 2.86%)d33.60( 94.33%) 0.0000 -0.0034 0.1675 0.0063 0.1613 0.0310 -0.0022 -0.0253 0.0303 0.4395 -0.3139 0.5786 0.3720 -0.4224 135. (0.00014) RY*( 7) C 12 s( 10.63%)p 1.85( 19.65%)d 6.56( 69.72%) 0.0000 -0.0022 0.3260 -0.0092 0.2979 0.0143 -0.3027 -0.0016 0.1256 -0.6264 -0.0798 0.3585 0.2211 0.3480 136. (0.00005) RY*( 8) C 12 s( 6.98%)p 2.91( 20.31%)d10.41( 72.71%) 137. (0.00002) RY*( 9) C 12 s( 0.26%)p 8.53( 2.23%)d99.99( 97.50%) 138. (0.00319) RY*( 1) C 13 s( 3.04%)p29.32( 89.05%)d 2.60( 7.91%) 0.0000 0.0120 0.1739 -0.0099 -0.1674 0.0334 0.9277 0.0024 0.0271 0.0699 0.1073 -0.2404 -0.0622 -0.0324 139. (0.00122) RY*( 2) C 13 s( 0.04%)p99.99( 83.96%)d99.99( 16.00%) 0.0000 0.0197 -0.0034 0.0002 0.4127 0.0001 0.1163 -0.0060 -0.8098 -0.0874 -0.2714 -0.0580 -0.1833 0.2042 140. (0.00077) RY*( 3) C 13 s( 2.54%)p36.77( 93.26%)d 1.66( 4.21%) 0.0000 -0.0031 0.1592 -0.0228 0.8379 -0.0059 0.1012 -0.0077 0.4687 0.1293 0.0133 0.0422 -0.1322 0.0769 141. (0.00040) RY*( 4) C 13 s( 75.09%)p 0.06( 4.61%)d 0.27( 20.31%) 0.0000 0.0033 0.8665 -0.0034 -0.0360 -0.0093 -0.0891 0.0122 -0.1912 0.0769 0.1711 0.3307 0.2357 -0.0545 142. (0.00019) RY*( 5) C 13 s( 13.24%)p 0.41( 5.40%)d 6.14( 81.36%) 0.0000 -0.0095 0.3638 -0.0008 -0.0277 0.0046 -0.1357 -0.0028 0.1865 -0.6141 -0.3603 -0.5529 -0.0097 -0.0281 143. (0.00013) RY*( 6) C 13 s( 5.63%)p 1.90( 10.71%)d14.86( 83.66%) 0.0000 -0.0103 0.2370 0.0078 -0.2766 0.0087 -0.1378 -0.0047 0.1072 0.4242 -0.3282 -0.0127 -0.7234 0.1598 144. (0.00009) RY*( 7) C 13 s( 0.01%)p99.99( 1.41%)d99.99( 98.58%) 145. (0.00003) RY*( 8) C 13 s( 0.46%)p16.92( 7.83%)d99.99( 91.71%) 146. (0.00002) RY*( 9) C 13 s( 0.02%)p99.99( 4.00%)d99.99( 95.98%) 147. (0.00424) RY*( 1) C 14 s( 6.85%)p13.45( 92.16%)d 0.14( 0.99%) 0.0000 -0.0215 0.2609 -0.0070 -0.2923 -0.0505 0.8787 -0.0251 0.2467 0.0903 0.0272 0.0265 0.0098 0.0138 148. (0.00242) RY*( 2) C 14 s( 8.52%)p 9.13( 77.72%)d 1.62( 13.76%) 0.0000 0.0080 0.2917 0.0088 0.7431 -0.0013 0.2604 -0.0192 -0.3960 0.1083 -0.1098 -0.0180 0.3370 0.0025 149. (0.00190) RY*( 3) C 14 s( 2.16%)p36.32( 78.53%)d 8.93( 19.31%) 0.0000 0.0003 0.1470 0.0027 0.3807 -0.0163 -0.1446 0.0214 0.7866 -0.0398 0.3431 -0.1430 0.1864 0.1364 150. (0.00103) RY*( 4) C 14 s( 2.28%)p 0.94( 2.15%)d41.91( 95.57%) 0.0000 0.0006 0.1510 -0.0104 -0.0350 -0.0102 -0.0178 0.0109 -0.1402 -0.3613 0.2760 0.6553 0.0332 0.5643 151. (0.00046) RY*( 5) C 14 s( 64.53%)p 0.09( 5.69%)d 0.46( 29.77%) 0.0000 -0.0014 0.8033 -0.0225 -0.0127 -0.0215 -0.2358 -0.0140 0.0043 -0.0020 -0.0715 0.0380 -0.4997 -0.2037 152. (0.00019) RY*( 6) C 14 s( 1.66%)p 0.73( 1.21%)d58.50( 97.13%) 0.0000 -0.0020 0.1288 0.0008 -0.0939 0.0362 0.0400 0.0175 -0.0086 -0.8498 -0.2610 -0.3567 0.2251 -0.0563 153. (0.00011) RY*( 7) C 14 s( 13.49%)p 2.09( 28.16%)d 4.33( 58.35%) 0.0000 -0.0047 0.3672 0.0077 -0.4402 0.0125 -0.2460 0.0060 -0.1644 0.3130 0.1081 -0.2823 0.5677 0.2680 154. (0.00003) RY*( 8) C 14 s( 0.13%)p98.54( 12.97%)d99.99( 86.90%) 155. (0.00002) RY*( 9) C 14 s( 0.31%)p 6.25( 1.94%)d99.99( 97.75%) 156. (0.00177) RY*( 1) H 15 s( 99.52%)p 0.00( 0.48%) -0.0042 0.9976 0.0418 0.0549 -0.0020 157. (0.00008) RY*( 2) H 15 s( 0.11%)p99.99( 99.89%) 158. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 159. (0.00002) RY*( 4) H 15 s( 0.40%)p99.99( 99.60%) 160. (0.00203) RY*( 1) H 16 s( 98.89%)p 0.01( 1.11%) -0.0068 0.9944 0.0636 -0.0482 0.0685 161. (0.00009) RY*( 2) H 16 s( 0.43%)p99.99( 99.57%) 162. (0.00003) RY*( 3) H 16 s( 0.24%)p99.99( 99.76%) 163. (0.00003) RY*( 4) H 16 s( 0.51%)p99.99( 99.49%) 164. (0.00328) RY*( 1) C 17 s( 2.48%)p36.02( 89.44%)d 3.25( 8.07%) 0.0000 0.0114 0.1572 0.0051 0.0769 0.0021 0.0411 0.0338 0.9411 0.0585 0.0083 0.2775 0.0154 0.0043 165. (0.00120) RY*( 2) C 17 s( 0.52%)p99.99( 81.59%)d34.71( 17.90%) 0.0000 0.0191 0.0692 0.0063 -0.2360 0.0059 0.8712 0.0025 -0.0338 0.0724 0.0842 0.0139 -0.4004 0.0784 166. (0.00064) RY*( 3) C 17 s( 15.61%)p 5.01( 78.27%)d 0.39( 6.12%) 0.0000 -0.0050 0.3950 0.0230 -0.8628 -0.0084 -0.1914 -0.0060 0.0327 0.0401 -0.1977 -0.0759 0.1215 0.0053 167. (0.00040) RY*( 4) C 17 s( 71.53%)p 0.25( 17.60%)d 0.15( 10.87%) 0.0000 0.0024 0.8458 -0.0092 0.3727 -0.0099 0.1391 -0.0019 -0.1324 0.0001 0.1198 -0.1695 0.2452 -0.0739 168. (0.00021) RY*( 5) C 17 s( 0.04%)p99.99( 6.41%)d99.99( 93.55%) 0.0000 -0.0055 0.0180 0.0065 -0.2036 -0.0009 -0.1467 0.0031 -0.0336 -0.1564 0.9258 0.1913 -0.0446 -0.1242 169. (0.00011) RY*( 6) C 17 s( 9.44%)p 1.76( 16.59%)d 7.84( 73.97%) 0.0000 -0.0155 0.3068 -0.0046 0.1127 0.0063 -0.3763 0.0042 -0.1074 0.0373 -0.1011 0.2509 -0.7898 0.2033 170. (0.00008) RY*( 7) C 17 s( 0.24%)p 3.71( 0.89%)d99.99( 98.87%) 171. (0.00002) RY*( 8) C 17 s( 0.22%)p43.34( 9.33%)d99.99( 90.45%) 172. (0.00002) RY*( 9) C 17 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 173. (0.00364) RY*( 1) C 18 s( 8.79%)p10.08( 88.65%)d 0.29( 2.56%) 0.0000 -0.0179 0.2960 -0.0529 0.7571 -0.0170 0.5245 -0.0157 0.1869 -0.1004 0.0821 -0.0279 0.0621 0.0643 174. (0.00233) RY*( 2) C 18 s( 6.35%)p12.71( 80.65%)d 2.05( 13.01%) 0.0000 0.0109 0.2517 -0.0080 -0.2964 0.0089 -0.0572 0.0203 0.8455 -0.0668 -0.1120 -0.2129 0.0330 0.2582 175. (0.00170) RY*( 3) C 18 s( 3.30%)p22.79( 75.13%)d 6.55( 21.58%) 0.0000 0.0039 0.1815 0.0104 0.4185 -0.0163 -0.7585 -0.0089 0.0193 -0.3946 -0.0006 -0.0890 -0.2158 -0.0745 176. (0.00104) RY*( 4) C 18 s( 1.48%)p 1.17( 1.73%)d65.57( 96.80%) 0.0000 -0.0001 0.1215 0.0016 -0.0973 -0.0069 0.0862 -0.0177 0.0025 -0.2807 -0.3366 -0.2487 0.4711 -0.7014 177. (0.00047) RY*( 5) C 18 s( 63.46%)p 0.08( 5.25%)d 0.49( 31.29%) 0.0000 -0.0019 0.7966 -0.0267 -0.1326 0.0061 -0.1400 -0.0211 -0.1190 0.4089 0.1618 0.2985 0.0762 -0.1568 178. (0.00018) RY*( 6) C 18 s( 0.33%)p 5.50( 1.82%)d99.99( 97.85%) 0.0000 -0.0019 0.0574 0.0315 0.0919 0.0149 0.0915 0.0061 0.0088 0.3689 -0.6171 -0.1792 -0.6245 -0.1991 179. (0.00008) RY*( 7) C 18 s( 15.07%)p 2.15( 32.41%)d 3.48( 52.52%) 180. (0.00003) RY*( 8) C 18 s( 0.60%)p18.07( 10.78%)d99.99( 88.62%) 181. (0.00003) RY*( 9) C 18 s( 0.57%)p 7.28( 4.13%)d99.99( 95.30%) 182. (0.00330) RY*( 1) C 19 s( 2.92%)p30.42( 88.98%)d 2.77( 8.10%) 0.0000 0.0119 0.1706 0.0291 0.7865 -0.0168 -0.4070 -0.0094 -0.3230 0.0450 0.0610 -0.1293 0.2359 -0.0536 183. (0.00120) RY*( 2) C 19 s( 0.33%)p99.99( 82.08%)d53.35( 17.59%) 0.0000 0.0192 0.0541 0.0057 0.4697 -0.0005 0.7347 0.0063 0.2454 0.0760 0.1088 0.3446 0.1047 -0.1692 184. (0.00064) RY*( 3) C 19 s( 9.33%)p 9.04( 84.30%)d 0.68( 6.37%) 0.0000 -0.0049 0.3053 -0.0075 -0.1568 -0.0171 0.4166 0.0184 -0.8026 0.0296 -0.1270 -0.0095 -0.0062 0.2158 185. (0.00040) RY*( 4) C 19 s( 74.85%)p 0.17( 12.48%)d 0.17( 12.68%) 0.0000 0.0028 0.8651 -0.0100 0.0064 -0.0020 -0.0305 -0.0091 0.3516 -0.1608 0.0042 -0.1472 -0.2326 0.1586 186. (0.00020) RY*( 5) C 19 s( 0.78%)p 8.05( 6.31%)d99.99( 92.90%) 0.0000 -0.0062 0.0883 0.0024 -0.1449 -0.0049 0.0350 0.0029 -0.2021 -0.3062 0.5767 -0.1561 -0.1281 -0.6796 187. (0.00011) RY*( 6) C 19 s( 10.92%)p 1.46( 15.96%)d 6.69( 73.12%) 0.0000 -0.0152 0.3301 0.0065 -0.2921 0.0072 -0.2710 -0.0045 -0.0271 0.3041 0.0200 0.6140 0.4480 -0.2462 188. (0.00009) RY*( 7) C 19 s( 0.64%)p 0.60( 0.38%)d99.99( 98.98%) 189. (0.00002) RY*( 8) C 19 s( 0.29%)p32.32( 9.44%)d99.99( 90.27%) 190. (0.00002) RY*( 9) C 19 s( 0.00%)p 1.00( 0.28%)d99.99( 99.71%) 191. (0.00075) RY*( 1) H 20 s( 95.66%)p 0.05( 4.34%) -0.0011 0.9781 -0.0176 0.1751 0.1115 192. (0.00008) RY*( 2) H 20 s( 0.31%)p99.99( 99.69%) 193. (0.00008) RY*( 3) H 20 s( 1.98%)p49.46( 98.02%) 194. (0.00000) RY*( 4) H 20 s( 2.10%)p46.51( 97.90%) 195. (0.00081) RY*( 1) H 21 s( 96.39%)p 0.04( 3.61%) -0.0010 0.9818 0.0235 0.1533 -0.1099 196. (0.00008) RY*( 2) H 21 s( 0.29%)p99.99( 99.71%) 197. (0.00008) RY*( 3) H 21 s( 1.60%)p61.35( 98.40%) 198. (0.00000) RY*( 4) H 21 s( 1.77%)p55.59( 98.23%) 199. (0.00080) RY*( 1) H 22 s( 95.88%)p 0.04( 4.12%) -0.0010 0.9792 -0.2007 -0.0114 -0.0276 200. (0.00008) RY*( 2) H 22 s( 2.26%)p43.27( 97.74%) 201. (0.00007) RY*( 3) H 22 s( 0.03%)p99.99( 99.97%) 202. (0.00001) RY*( 4) H 22 s( 1.88%)p52.32( 98.12%) 203. (0.00361) RY*( 1) C 23 s( 4.42%)p20.78( 91.90%)d 0.83( 3.68%) 0.0000 -0.0208 0.2092 0.0570 -0.7273 -0.0045 0.6218 -0.0077 -0.0062 0.0526 0.1104 -0.0424 0.1145 0.0833 204. (0.00291) RY*( 2) C 23 s( 11.47%)p 6.48( 74.31%)d 1.24( 14.22%) 0.0000 0.0069 0.3386 0.0075 -0.4930 -0.0394 -0.6694 0.0125 0.2243 0.2519 0.1116 0.0812 -0.1763 -0.1691 205. (0.00117) RY*( 3) C 23 s( 5.19%)p 8.39( 43.59%)d 9.86( 51.22%) 0.0000 0.0042 0.2279 -0.0059 -0.0115 0.0019 -0.0208 0.0137 -0.6596 0.3938 -0.5550 0.2146 0.0468 -0.0276 206. (0.00111) RY*( 4) C 23 s( 3.47%)p 9.14( 31.68%)d18.71( 64.85%) 0.0000 -0.0066 0.1861 0.0215 0.0686 -0.0077 0.1479 0.0170 0.5379 -0.1133 -0.5564 0.1176 0.2900 -0.4777 207. (0.00039) RY*( 5) C 23 s( 60.16%)p 0.14( 8.28%)d 0.52( 31.55%) 0.0000 -0.0002 0.7757 0.0262 0.2017 0.0108 -0.0580 0.0082 -0.1947 -0.5022 0.1497 -0.1252 0.1315 0.0890 208. (0.00018) RY*( 6) C 23 s( 0.03%)p91.42( 2.75%)d99.99( 97.22%) 0.0000 -0.0032 0.0171 -0.0313 -0.1037 0.0108 0.1108 0.0045 0.0582 -0.3975 -0.3062 0.2912 -0.7856 0.1360 209. (0.00013) RY*( 7) C 23 s( 8.73%)p 2.78( 24.27%)d 7.67( 67.00%) 0.0000 -0.0048 0.2955 -0.0212 0.2415 0.0064 0.1024 -0.0133 0.4162 0.4575 -0.1645 -0.1734 -0.1024 0.6270 210. (0.00006) RY*( 8) C 23 s( 6.10%)p 3.50( 21.36%)d11.89( 72.53%) 211. (0.00002) RY*( 9) C 23 s( 0.37%)p 6.48( 2.38%)d99.99( 97.25%) 212. (0.00323) RY*( 1) C 24 s( 2.66%)p33.68( 89.59%)d 2.91( 7.75%) 0.0000 0.0113 0.1627 -0.0188 -0.5302 0.0175 0.5357 -0.0236 -0.5715 -0.0746 0.0813 0.1073 0.1228 -0.1968 213. (0.00120) RY*( 2) C 24 s( 0.13%)p99.99( 83.22%)d99.99( 16.66%) 0.0000 -0.0197 0.0298 0.0054 0.7004 0.0013 0.0371 -0.0025 -0.5833 0.0986 0.1937 0.2209 -0.2572 -0.0663 214. (0.00077) RY*( 3) C 24 s( 1.11%)p85.30( 94.35%)d 4.11( 4.55%) 0.0000 -0.0027 0.1051 -0.0055 0.3689 -0.0210 0.7844 -0.0121 0.4377 -0.0491 -0.0888 -0.1237 -0.0184 -0.1397 215. (0.00036) RY*( 4) C 24 s( 76.36%)p 0.05( 3.99%)d 0.26( 19.65%) 0.0000 0.0037 0.8738 0.0150 -0.1068 -0.0041 -0.1162 -0.0047 0.1213 0.2176 -0.0259 0.0575 -0.3787 0.0422 216. (0.00019) RY*( 5) C 24 s( 14.61%)p 0.36( 5.21%)d 5.49( 80.18%) 0.0000 -0.0093 0.3821 -0.0050 0.2237 0.0012 -0.0263 -0.0020 -0.0366 -0.1760 0.1718 0.0770 0.7581 0.4008 217. (0.00013) RY*( 6) C 24 s( 4.61%)p 2.29( 10.54%)d18.41( 84.85%) 0.0000 -0.0102 0.2144 -0.0092 0.1456 0.0080 -0.2053 0.0042 -0.2048 -0.5622 -0.3427 -0.5239 0.0298 -0.3738 218. (0.00009) RY*( 7) C 24 s( 0.04%)p37.84( 1.64%)d99.99( 98.32%) 219. (0.00003) RY*( 8) C 24 s( 0.55%)p19.18( 10.46%)d99.99( 89.00%) 220. (0.00002) RY*( 9) C 24 s( 0.01%)p 1.00( 1.23%)d80.48( 98.77%) 221. (0.00193) RY*( 1) H 25 s( 99.69%)p 0.00( 0.31%) -0.0038 0.9984 -0.0129 -0.0168 0.0516 222. (0.00007) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) 223. (0.00004) RY*( 3) H 25 s( 0.01%)p 1.00( 99.99%) 224. (0.00001) RY*( 4) H 25 s( 0.36%)p99.99( 99.64%) 225. (0.00104) RY*( 1) H 26 s( 98.98%)p 0.01( 1.02%) -0.0030 0.9949 -0.0975 0.0258 0.0088 226. (0.00008) RY*( 2) H 26 s( 0.00%)p 1.00(100.00%) 227. (0.00005) RY*( 3) H 26 s( 0.05%)p99.99( 99.95%) 228. (0.00001) RY*( 4) H 26 s( 1.02%)p96.74( 98.98%) 229. (0.00162) RY*( 1) H 27 s( 99.52%)p 0.00( 0.48%) -0.0036 0.9976 0.0043 0.0495 -0.0481 230. (0.00007) RY*( 2) H 27 s( 0.01%)p99.99( 99.99%) 231. (0.00005) RY*( 3) H 27 s( 0.00%)p 1.00(100.00%) 232. (0.00001) RY*( 4) H 27 s( 0.52%)p99.99( 99.48%) 233. (0.00092) RY*( 1) H 28 s( 98.58%)p 0.01( 1.42%) -0.0033 0.9929 0.0068 0.0991 0.0661 234. (0.00008) RY*( 2) H 28 s( 0.00%)p 1.00(100.00%) 235. (0.00006) RY*( 3) H 28 s( 0.10%)p99.99( 99.90%) 236. (0.00001) RY*( 4) H 28 s( 1.38%)p71.35( 98.62%) 237. (0.00098) RY*( 1) H 29 s( 99.29%)p 0.01( 0.71%) -0.0036 0.9964 -0.0077 -0.0829 -0.0123 238. (0.00008) RY*( 2) H 29 s( 0.31%)p99.99( 99.69%) 239. (0.00005) RY*( 3) H 29 s( 0.02%)p99.99( 99.98%) 240. (0.00002) RY*( 4) H 29 s( 0.45%)p99.99( 99.55%) 241. (0.00202) RY*( 1) H 30 s( 99.75%)p 0.00( 0.25%) -0.0053 0.9987 -0.0351 0.0161 -0.0315 242. (0.00007) RY*( 2) H 30 s( 0.06%)p99.99( 99.94%) 243. (0.00004) RY*( 3) H 30 s( 0.01%)p 1.00( 99.99%) 244. (0.00001) RY*( 4) H 30 s( 0.24%)p99.99( 99.76%) 245. (0.00165) RY*( 1) H 31 s( 97.92%)p 0.02( 2.08%) -0.0071 0.9895 -0.0969 -0.0753 -0.0759 246. (0.00008) RY*( 2) H 31 s( 0.85%)p99.99( 99.15%) 247. (0.00005) RY*( 3) H 31 s( 0.14%)p99.99( 99.86%) 248. (0.00002) RY*( 4) H 31 s( 1.16%)p85.20( 98.84%) 249. (0.00213) RY*( 1) H 32 s( 99.72%)p 0.00( 0.28%) -0.0054 0.9986 -0.0210 0.0476 -0.0069 250. (0.00008) RY*( 2) H 32 s( 0.06%)p99.99( 99.94%) 251. (0.00004) RY*( 3) H 32 s( 0.00%)p 1.00(100.00%) 252. (0.00001) RY*( 4) H 32 s( 0.27%)p99.99( 99.73%) 253. (0.00189) RY*( 1) H 33 s( 99.69%)p 0.00( 0.31%) -0.0038 0.9984 0.0279 -0.0273 -0.0401 254. (0.00007) RY*( 2) H 33 s( 0.00%)p 1.00(100.00%) 255. (0.00005) RY*( 3) H 33 s( 0.01%)p 1.00( 99.99%) 256. (0.00001) RY*( 4) H 33 s( 0.36%)p99.99( 99.64%) 257. (0.00102) RY*( 1) H 34 s( 98.93%)p 0.01( 1.07%) -0.0031 0.9946 0.0132 0.0742 -0.0710 258. (0.00008) RY*( 2) H 34 s( 0.00%)p 1.00(100.00%) 259. (0.00005) RY*( 3) H 34 s( 0.05%)p99.99( 99.95%) 260. (0.00001) RY*( 4) H 34 s( 1.07%)p92.12( 98.93%) 261. (0.00091) RY*( 1) H 35 s( 98.57%)p 0.01( 1.43%) -0.0033 0.9928 0.1131 0.0349 0.0181 262. (0.00006) RY*( 2) H 35 s( 0.05%)p99.99( 99.95%) 263. (0.00007) RY*( 3) H 35 s( 0.03%)p99.99( 99.97%) 264. (0.00001) RY*( 4) H 35 s( 1.40%)p70.19( 98.60%) 265. (0.00165) RY*( 1) H 36 s( 99.54%)p 0.00( 0.46%) -0.0036 0.9977 -0.0083 0.0519 0.0429 266. (0.00007) RY*( 2) H 36 s( 0.01%)p 1.00( 99.99%) 267. (0.00005) RY*( 3) H 36 s( 0.01%)p 1.00( 99.99%) 268. (0.00001) RY*( 4) H 36 s( 0.51%)p99.99( 99.49%) 269. (0.00138) RY*( 1) H 37 s( 99.71%)p 0.00( 0.29%) -0.0040 0.9985 0.0311 -0.0439 -0.0005 270. (0.00008) RY*( 2) H 37 s( 0.02%)p99.99( 99.98%) 271. (0.00004) RY*( 3) H 37 s( 0.01%)p 1.00( 99.99%) 272. (0.00002) RY*( 4) H 37 s( 0.33%)p99.99( 99.67%) 273. (0.00143) RY*( 1) H 38 s( 99.44%)p 0.01( 0.56%) -0.0040 0.9972 0.0418 0.0076 0.0614 274. (0.00008) RY*( 2) H 38 s( 0.11%)p99.99( 99.89%) 275. (0.00005) RY*( 3) H 38 s( 0.03%)p99.99( 99.97%) 276. (0.00002) RY*( 4) H 38 s( 0.48%)p99.99( 99.52%) 277. (0.15780) BD*( 1)Mg 1- C 9 ( 88.09%) 0.9386*Mg 1 s( 96.37%)p 0.04( 3.63%) 0.9817 0.0048 -0.1136 -0.0286 0.1471 0.0152 -0.0263 -0.0080 ( 11.91%) -0.3451* C 9 s( 21.38%)p 3.68( 78.61%)d 0.00( 0.00%) 0.0000 0.4604 -0.0431 0.6040 -0.0423 -0.6344 0.0449 0.1224 -0.0080 -0.0054 0.0012 -0.0011 -0.0003 -0.0033 278. (0.15723) BD*( 1)Mg 2- C 5 ( 88.17%) 0.9390*Mg 2 s( 96.39%)p 0.04( 3.61%) -0.9818 -0.0045 -0.1184 -0.0291 -0.1440 -0.0131 -0.0159 -0.0053 ( 11.83%) -0.3439* C 5 s( 21.44%)p 3.66( 78.55%)d 0.00( 0.00%) 0.0000 -0.4611 0.0433 0.6207 -0.0429 0.6229 -0.0443 0.0920 -0.0062 -0.0055 -0.0008 -0.0008 0.0000 0.0034 279. (0.00080) BD*( 1) C 5- H 6 ( 39.09%) 0.6252* C 5 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) -0.0001 -0.5116 -0.0200 -0.3905 -0.0121 0.1224 0.0022 -0.7540 -0.0306 0.0009 -0.0226 0.0004 -0.0074 -0.0159 ( 60.91%) -0.7804* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0119 0.0005 0.0198 280. (0.00083) BD*( 1) C 5- H 7 ( 39.16%) 0.6258* C 5 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) -0.0001 -0.5109 -0.0199 -0.5572 -0.0187 0.0818 0.0005 0.6477 0.0270 -0.0006 0.0247 0.0013 -0.0131 -0.0060 ( 60.84%) -0.7800* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0160 0.0016 -0.0163 281. (0.00089) BD*( 1) C 5- H 8 ( 38.40%) 0.6197* C 5 s( 26.32%)p 2.80( 73.60%)d 0.00( 0.08%) -0.0001 -0.5126 -0.0201 0.3849 0.0148 -0.7658 -0.0249 0.0239 0.0011 0.0141 0.0000 0.0005 0.0201 0.0135 ( 61.60%) -0.7848* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 -0.0073 0.0216 -0.0002 282. (0.00079) BD*( 1) C 9- H 20 ( 39.09%) 0.6252* C 9 s( 26.27%)p 2.80( 73.65%)d 0.00( 0.08%) -0.0001 -0.5121 -0.0200 0.3499 0.0108 0.1116 0.0024 0.7750 0.0309 -0.0005 -0.0213 0.0002 -0.0062 -0.0180 ( 60.91%) -0.7804* H 20 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 -0.0108 0.0007 -0.0204 283. (0.00083) BD*( 1) C 9- H 21 ( 39.17%) 0.6258* C 9 s( 26.15%)p 2.82( 73.77%)d 0.00( 0.08%) -0.0001 -0.5110 -0.0199 0.5931 0.0207 0.0755 0.0012 -0.6157 -0.0253 0.0011 0.0243 -0.0015 -0.0144 -0.0037 ( 60.83%) -0.7799* H 21 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 -0.0170 0.0016 0.0153 284. (0.00080) BD*( 1) C 9- H 22 ( 38.45%) 0.6201* C 9 s( 26.31%)p 2.80( 73.61%)d 0.00( 0.08%) -0.0001 -0.5125 -0.0198 -0.3966 -0.0156 -0.7586 -0.0249 -0.0501 -0.0019 -0.0148 -0.0003 -0.0015 0.0196 0.0135 ( 61.55%) -0.7845* H 22 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0076 0.0215 0.0008 285. (0.02595) BD*( 1) O 10- C 12 ( 30.18%) 0.5493* O 10 s( 29.88%)p 2.34( 70.02%)d 0.00( 0.10%) 0.0001 -0.5466 -0.0065 -0.1564 -0.0188 0.6023 -0.0022 -0.5590 -0.0100 -0.0035 -0.0017 0.0269 0.0153 -0.0014 ( 69.82%) -0.8356* C 12 s( 17.97%)p 4.55( 81.80%)d 0.01( 0.23%) 0.0000 -0.4226 -0.0331 0.1171 -0.0196 -0.6572 -0.0420 0.6079 0.0237 0.0093 -0.0093 0.0414 0.0196 -0.0077 286. (0.02546) BD*( 1) O 10- C 18 ( 30.30%) 0.5504* O 10 s( 28.77%)p 2.47( 71.13%)d 0.00( 0.10%) 0.0001 -0.5363 -0.0058 0.7256 0.0043 0.0917 -0.0143 0.4195 0.0144 -0.0148 -0.0185 -0.0018 -0.0181 0.0111 ( 69.70%) -0.8349* C 18 s( 18.07%)p 4.52( 81.70%)d 0.01( 0.23%) 0.0000 -0.4238 -0.0325 -0.7925 -0.0418 -0.1179 -0.0239 -0.4155 -0.0046 -0.0085 -0.0348 -0.0030 -0.0305 0.0079 287. (0.02584) BD*( 1) O 11- C 14 ( 30.24%) 0.5499* O 11 s( 29.06%)p 2.44( 70.84%)d 0.00( 0.10%) 0.0000 0.5391 0.0065 -0.3477 -0.0212 -0.6924 0.0019 -0.3279 -0.0038 0.0076 0.0057 0.0203 -0.0192 -0.0110 ( 69.76%) -0.8352* C 14 s( 18.08%)p 4.52( 81.69%)d 0.01( 0.23%) 0.0000 0.4239 0.0333 0.3335 -0.0084 0.7517 0.0455 0.3718 0.0182 0.0261 0.0135 0.0285 -0.0212 -0.0131 288. (0.02526) BD*( 1) O 11- C 23 ( 30.22%) 0.5497* O 11 s( 29.50%)p 2.39( 70.40%)d 0.00( 0.10%) 0.0001 -0.5431 -0.0061 -0.8191 -0.0090 0.0683 -0.0161 -0.1673 -0.0090 0.0140 -0.0053 -0.0010 -0.0209 0.0182 ( 69.78%) -0.8354* C 23 s( 17.93%)p 4.56( 81.83%)d 0.01( 0.23%) 0.0000 -0.4223 -0.0321 0.8862 0.0415 -0.1077 -0.0288 0.1375 -0.0056 0.0080 -0.0149 -0.0002 -0.0395 0.0220 289. (0.01680) BD*( 1) C 12- C 13 ( 50.31%) 0.7093* C 12 s( 29.05%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0003 0.5390 -0.0003 -0.7629 0.0068 -0.2852 -0.0042 0.2112 0.0258 0.0125 -0.0070 -0.0019 0.0196 -0.0122 ( 49.69%) -0.7049* C 13 s( 25.36%)p 2.94( 74.57%)d 0.00( 0.07%) 0.0002 0.5035 0.0072 0.8126 0.0161 0.2592 -0.0061 -0.1327 0.0170 0.0148 -0.0111 -0.0049 0.0172 -0.0093 290. (0.01711) BD*( 1) C 12- H 31 ( 36.85%) 0.6070* C 12 s( 27.40%)p 2.65( 72.52%)d 0.00( 0.08%) 0.0001 -0.5235 0.0025 -0.4213 0.0009 -0.3448 0.0089 -0.6544 0.0189 -0.0111 -0.0170 -0.0170 -0.0025 -0.0100 ( 63.15%) -0.7947* H 31 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0036 0.0133 0.0101 0.0197 291. (0.02224) BD*( 1) C 12- H 32 ( 38.74%) 0.6224* C 12 s( 25.64%)p 2.90( 74.27%)d 0.00( 0.09%) 0.0001 -0.5062 0.0122 -0.4746 -0.0141 0.6028 -0.0120 0.3921 -0.0118 0.0180 0.0123 -0.0180 0.0054 0.0062 ( 61.26%) -0.7827* H 32 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0044 0.0140 -0.0172 -0.0107 292. (0.01205) BD*( 1) C 13- C 19 ( 50.15%) 0.7082* C 13 s( 25.57%)p 2.91( 74.36%)d 0.00( 0.06%) 0.0003 0.5057 0.0047 -0.4407 -0.0196 0.0215 -0.0167 -0.7404 0.0049 0.0001 0.0146 -0.0050 0.0039 0.0196 ( 49.85%) -0.7060* C 19 s( 25.86%)p 2.86( 74.08%)d 0.00( 0.06%) 0.0003 0.5085 0.0038 0.3476 -0.0190 -0.0935 -0.0149 0.7814 0.0121 0.0020 0.0187 -0.0007 0.0050 0.0150 293. (0.01320) BD*( 1) C 13- H 33 ( 37.36%) 0.6112* C 13 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.07%) 0.0001 -0.4905 0.0079 0.3792 0.0010 -0.5310 0.0229 -0.5764 -0.0101 0.0125 0.0125 -0.0195 0.0063 -0.0027 ( 62.64%) -0.7915* H 33 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0025 -0.0104 0.0142 0.0164 294. (0.00926) BD*( 1) C 13- H 34 ( 37.18%) 0.6098* C 13 s( 24.93%)p 3.01( 75.00%)d 0.00( 0.07%) 0.0000 0.4993 -0.0011 -0.0003 -0.0095 -0.8054 0.0144 0.3176 0.0103 -0.0017 0.0010 -0.0152 -0.0199 -0.0085 ( 62.82%) -0.7926* H 34 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0008 0.0006 0.0218 -0.0089 295. (0.01636) BD*( 1) C 14- H 15 ( 38.20%) 0.6181* C 14 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) -0.0001 0.5120 -0.0061 -0.5748 -0.0007 -0.3088 0.0107 0.5577 -0.0112 0.0104 -0.0218 -0.0132 0.0078 0.0038 ( 61.80%) -0.7861* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0030 0.0169 0.0086 -0.0158 296. (0.01881) BD*( 1) C 14- H 16 ( 37.26%) 0.6104* C 14 s( 26.85%)p 2.72( 73.07%)d 0.00( 0.08%) -0.0001 0.5181 -0.0080 -0.3749 -0.0057 0.2364 -0.0013 -0.7307 0.0161 -0.0076 0.0167 -0.0124 0.0033 0.0177 ( 62.74%) -0.7921* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0042 0.0122 -0.0076 0.0218 297. (0.01721) BD*( 1) C 14- C 17 ( 50.26%) 0.7090* C 14 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0003 0.5378 -0.0007 0.6451 -0.0151 -0.5281 -0.0167 -0.1206 -0.0044 -0.0214 -0.0039 0.0024 0.0090 -0.0134 ( 49.74%) -0.7053* C 17 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.07%) 0.0002 0.5022 0.0071 -0.7021 -0.0215 0.4910 -0.0116 0.1114 -0.0063 -0.0220 -0.0054 0.0051 0.0025 -0.0139 298. (0.01181) BD*( 1) C 17- C 24 ( 49.79%) 0.7056* C 17 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) -0.0003 -0.5088 -0.0039 -0.7054 -0.0167 -0.4920 0.0159 0.0138 0.0136 -0.0202 -0.0005 -0.0017 -0.0010 0.0138 ( 50.21%) -0.7086* C 24 s( 25.52%)p 2.92( 74.41%)d 0.00( 0.06%) -0.0003 -0.5052 -0.0050 0.6394 -0.0119 0.5767 0.0206 0.0452 0.0103 -0.0198 0.0031 -0.0004 -0.0079 0.0132 299. (0.01192) BD*( 1) C 17- H 27 ( 37.67%) 0.6137* C 17 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.07%) -0.0001 0.4886 -0.0075 0.0566 -0.0010 -0.5683 -0.0145 0.6585 -0.0197 -0.0015 0.0022 -0.0228 -0.0089 0.0117 ( 62.33%) -0.7895* H 27 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0019 -0.0019 0.0161 -0.0174 300. (0.00895) BD*( 1) C 17- H 28 ( 37.04%) 0.6086* C 17 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) 0.0000 0.4994 -0.0006 -0.0683 0.0038 -0.4391 -0.0082 -0.7430 0.0162 0.0024 0.0039 0.0194 -0.0049 0.0163 ( 62.96%) -0.7935* H 28 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0007 0.0013 0.0121 0.0201 301. (0.01687) BD*( 1) C 18- C 19 ( 50.22%) 0.7087* C 18 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0003 0.5382 0.0001 -0.3516 -0.0137 -0.6944 0.0009 0.3215 -0.0176 0.0130 -0.0068 -0.0174 -0.0139 -0.0053 ( 49.78%) -0.7055* C 19 s( 25.21%)p 2.96( 74.72%)d 0.00( 0.07%) 0.0002 0.5020 0.0077 0.3147 -0.0142 0.7084 0.0086 -0.3815 -0.0199 0.0181 -0.0062 -0.0138 -0.0111 -0.0080 302. (0.01666) BD*( 1) C 18- H 37 ( 37.49%) 0.6123* C 18 s( 26.62%)p 2.75( 73.29%)d 0.00( 0.08%) 0.0001 -0.5159 0.0085 0.4608 -0.0085 -0.7046 0.0039 -0.1544 0.0134 0.0214 0.0073 -0.0073 0.0102 0.0126 ( 62.51%) -0.7906* H 37 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0026 -0.0136 0.0217 0.0038 303. (0.01548) BD*( 1) C 18- H 38 ( 37.91%) 0.6157* C 18 s( 26.40%)p 2.78( 73.51%)d 0.00( 0.08%) -0.0001 0.5138 -0.0057 0.1756 -0.0031 -0.0778 0.0111 -0.8355 0.0091 -0.0004 -0.0110 0.0048 -0.0011 0.0261 ( 62.09%) -0.7880* H 38 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0027 -0.0046 0.0018 0.0246 304. (0.00890) BD*( 1) C 19- H 35 ( 36.98%) 0.6081* C 19 s( 24.98%)p 3.00( 74.95%)d 0.00( 0.07%) 0.0000 0.4998 -0.0007 -0.8607 0.0087 0.0639 -0.0149 0.0655 -0.0078 -0.0048 -0.0030 0.0000 0.0221 -0.0127 ( 63.02%) -0.7938* H 35 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0007 0.0235 -0.0012 -0.0020 305. (0.01218) BD*( 1) C 19- H 36 ( 37.65%) 0.6136* C 19 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.07%) -0.0001 0.4886 -0.0078 0.1946 -0.0251 -0.6955 -0.0004 -0.4881 0.0010 -0.0101 -0.0071 0.0208 -0.0126 -0.0007 ( 62.35%) -0.7896* H 36 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0020 -0.0044 0.0193 0.0132 306. (0.01683) BD*( 1) C 23- C 24 ( 50.31%) 0.7093* C 23 s( 29.05%)p 2.44( 70.88%)d 0.00( 0.07%) 0.0003 0.5390 0.0005 0.2753 0.0231 -0.5591 0.0130 -0.5654 -0.0042 -0.0064 -0.0074 0.0227 -0.0100 0.0061 ( 49.69%) -0.7049* C 24 s( 25.38%)p 2.94( 74.55%)d 0.00( 0.07%) 0.0002 0.5037 0.0074 -0.1904 0.0185 0.6059 0.0132 0.5844 0.0086 -0.0094 -0.0117 0.0214 -0.0068 0.0043 307. (0.01376) BD*( 1) C 23- H 29 ( 37.02%) 0.6085* C 23 s( 27.23%)p 2.67( 72.69%)d 0.00( 0.08%) 0.0001 -0.5218 0.0021 -0.3554 0.0082 -0.7693 0.0156 0.0913 -0.0115 -0.0174 0.0037 0.0048 0.0179 0.0126 ( 62.98%) -0.7936* H 29 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0017 0.0110 0.0230 -0.0022 308. (0.02193) BD*( 1) C 23- H 30 ( 38.47%) 0.6203* C 23 s( 25.84%)p 2.87( 74.07%)d 0.00( 0.09%) 0.0001 -0.5082 0.0127 -0.0816 -0.0041 0.2860 -0.0227 -0.8073 -0.0019 0.0019 -0.0042 0.0165 0.0049 -0.0233 ( 61.53%) -0.7844* H 30 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0044 0.0029 -0.0076 0.0237 309. (0.01315) BD*( 1) C 24- H 25 ( 37.35%) 0.6112* C 24 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.07%) -0.0001 0.4905 -0.0081 0.1039 0.0215 0.3757 -0.0116 -0.7785 0.0052 0.0013 -0.0031 -0.0193 -0.0050 0.0181 ( 62.65%) -0.7915* H 25 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0025 -0.0034 -0.0103 0.0215 310. (0.00925) BD*( 1) C 24- H 26 ( 37.15%) 0.6095* C 24 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 -0.4997 0.0014 -0.7368 0.0013 0.3967 -0.0085 -0.2212 0.0182 0.0171 -0.0118 0.0058 -0.0118 0.0098 ( 62.85%) -0.7928* H 26 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0008 0.0201 -0.0110 0.0055 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. BD ( 1) C 5- H 6 30.3 352.0 28.3 342.9 4.9 -- -- -- 4. BD ( 1) C 5- H 7 136.5 358.0 139.2 351.9 4.9 -- -- -- 5. BD ( 1) C 5- H 8 91.1 112.1 91.6 116.8 4.7 -- -- -- 6. BD ( 1) C 9- H20 152.9 187.1 154.8 197.4 4.9 -- -- -- 7. BD ( 1) C 9- H21 46.7 181.3 44.0 187.1 4.9 -- -- -- 8. BD ( 1) C 9- H22 87.4 66.9 86.6 62.3 4.7 -- -- -- 9. BD ( 1) O10- C12 48.2 281.3 47.7 286.2 3.7 131.8 98.0 2.4 10. BD ( 1) O10- C18 118.0 188.6 120.5 186.1 3.3 63.6 9.6 1.8 11. BD ( 1) O11- C14 113.7 245.9 113.0 242.0 3.6 65.6 67.8 1.9 12. BD ( 1) O11- C23 80.1 353.3 78.0 356.3 3.6 98.0 171.7 2.5 13. BD ( 1) C12- C13 77.7 199.4 73.7 200.9 4.2 97.6 17.0 5.3 15. BD ( 1) C12- H32 115.3 307.7 116.4 309.6 2.0 -- -- -- 16. BD ( 1) C13- C19 152.7 171.8 148.0 179.4 6.0 23.6 341.8 5.7 17. BD ( 1) C13- H33 48.2 125.5 47.3 126.8 1.3 -- -- -- 19. BD ( 1) C14- H15 50.8 208.6 49.9 207.4 1.4 -- -- -- 21. BD ( 1) C14- C17 97.9 322.0 98.5 319.2 2.9 83.1 146.4 4.5 22. BD ( 1) C17- C24 89.3 38.4 91.8 33.4 5.6 93.6 223.6 5.9 23. BD ( 1) C17- H27 41.5 276.0 42.5 275.4 1.1 -- -- -- 25. BD ( 1) C18- C19 66.4 244.1 68.8 242.2 3.0 117.3 67.2 4.6 26. BD ( 1) C18- H37 80.7 123.9 80.4 122.8 1.1 -- -- -- 27. BD ( 1) C18- H38 168.5 335.0 167.4 338.8 1.4 -- -- -- 29. BD ( 1) C19- H36 123.9 285.0 124.2 283.7 1.1 -- -- -- 30. BD ( 1) C23- C24 132.5 292.8 132.5 298.6 4.3 47.3 105.6 5.3 32. BD ( 1) C23- H30 20.6 291.0 18.9 288.0 2.0 -- -- -- 33. BD ( 1) C24- H25 153.2 74.0 153.5 71.1 1.4 -- -- -- 47. LP ( 1)Cl 3 -- -- -7.7 0.0 -- -- -- -- 48. LP ( 2)Cl 3 -- -- 82.5 267.9 -- -- -- -- 49. LP ( 3)Cl 3 -- -- 77.3 0.0 -- -- -- -- 50. LP ( 4)Cl 3 -- -- 159.9 319.1 -- -- -- -- 51. LP ( 1)Cl 4 -- -- -12.0 306.8 -- -- -- -- 52. LP ( 2)Cl 4 -- -- 93.4 271.3 -- -- -- -- 53. LP ( 3)Cl 4 -- -- 79.2 0.0 -- -- -- -- 54. LP ( 4)Cl 4 -- -- -12.7 0.0 -- -- -- -- 55. LP ( 1) O10 -- -- 135.5 342.3 -- -- -- -- 56. LP ( 2) O10 -- -- 105.4 255.6 -- -- -- -- 57. LP ( 1) O11 -- -- 157.3 0.0 -- -- -- -- 58. LP ( 2) O11 -- -- 68.6 289.9 -- -- -- -- 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 36. CR ( 1) C 9 191. RY*( 1) H20 0.68 10.79 0.076 36. CR ( 1) C 9 195. RY*( 1) H21 0.67 10.78 0.076 36. CR ( 1) C 9 199. RY*( 1) H22 0.72 10.78 0.079 from unit 1 to unit 2 1. BD ( 1)Mg 1- C 9 72. RY*( 7)Mg 2 0.17 3.67 0.022 1. BD ( 1)Mg 1- C 9 278. BD*( 1)Mg 2- C 5 0.17 0.64 0.010 from unit 1 to unit 3 1. BD ( 1)Mg 1- C 9 73. RY*( 1)Cl 3 0.57 6.11 0.053 1. BD ( 1)Mg 1- C 9 74. RY*( 2)Cl 3 0.12 1.43 0.012 1. BD ( 1)Mg 1- C 9 75. RY*( 3)Cl 3 0.07 1.35 0.008 1. BD ( 1)Mg 1- C 9 76. RY*( 4)Cl 3 0.18 3.16 0.021 from unit 1 to unit 4 1. BD ( 1)Mg 1- C 9 77. RY*( 1)Cl 4 0.54 6.06 0.051 1. BD ( 1)Mg 1- C 9 79. RY*( 3)Cl 4 0.15 1.43 0.013 1. BD ( 1)Mg 1- C 9 80. RY*( 4)Cl 4 0.18 3.27 0.022 from unit 1 to unit 5 1. BD ( 1)Mg 1- C 9 111. RY*( 1) O10 0.13 1.34 0.012 1. BD ( 1)Mg 1- C 9 112. RY*( 2) O10 0.31 1.57 0.020 1. BD ( 1)Mg 1- C 9 113. RY*( 3) O10 0.08 1.55 0.010 1. BD ( 1)Mg 1- C 9 129. RY*( 1) C12 0.05 0.89 0.006 1. BD ( 1)Mg 1- C 9 173. RY*( 1) C18 0.22 0.91 0.013 1. BD ( 1)Mg 1- C 9 285. BD*( 1) O10- C12 0.27 0.49 0.010 1. BD ( 1)Mg 1- C 9 286. BD*( 1) O10- C18 0.13 0.48 0.007 1. BD ( 1)Mg 1- C 9 301. BD*( 1) C18- C19 0.14 0.61 0.008 1. BD ( 1)Mg 1- C 9 302. BD*( 1) C18- H37 0.13 0.73 0.009 6. BD ( 1) C 9- H20 302. BD*( 1) C18- H37 0.05 0.91 0.006 7. BD ( 1) C 9- H21 302. BD*( 1) C18- H37 0.11 0.91 0.009 8. BD ( 1) C 9- H22 302. BD*( 1) C18- H37 0.11 0.90 0.009 from unit 1 to unit 6 None above threshold from unit 2 to unit 1 2. BD ( 1)Mg 2- C 5 65. RY*( 7)Mg 1 0.15 3.71 0.021 2. BD ( 1)Mg 2- C 5 277. BD*( 1)Mg 1- C 9 0.14 0.64 0.009 within unit 2 35. CR ( 1) C 5 90. RY*( 1) H 6 0.68 10.79 0.076 35. CR ( 1) C 5 94. RY*( 1) H 7 0.67 10.79 0.076 35. CR ( 1) C 5 98. RY*( 1) H 8 0.72 10.78 0.079 from unit 2 to unit 3 2. BD ( 1)Mg 2- C 5 73. RY*( 1)Cl 3 0.56 6.11 0.052 2. BD ( 1)Mg 2- C 5 75. RY*( 3)Cl 3 0.14 1.35 0.012 2. BD ( 1)Mg 2- C 5 76. RY*( 4)Cl 3 0.19 3.16 0.022 from unit 2 to unit 4 2. BD ( 1)Mg 2- C 5 77. RY*( 1)Cl 4 0.58 6.06 0.053 2. BD ( 1)Mg 2- C 5 78. RY*( 2)Cl 4 0.10 1.35 0.010 2. BD ( 1)Mg 2- C 5 79. RY*( 3)Cl 4 0.10 1.43 0.011 2. BD ( 1)Mg 2- C 5 80. RY*( 4)Cl 4 0.20 3.27 0.023 from unit 2 to unit 5 None above threshold from unit 2 to unit 6 2. BD ( 1)Mg 2- C 5 121. RY*( 2) O11 0.36 1.58 0.021 2. BD ( 1)Mg 2- C 5 122. RY*( 3) O11 0.12 1.55 0.012 2. BD ( 1)Mg 2- C 5 147. RY*( 1) C14 0.13 0.86 0.009 2. BD ( 1)Mg 2- C 5 203. RY*( 1) C23 0.23 0.93 0.013 2. BD ( 1)Mg 2- C 5 287. BD*( 1) O11- C14 0.33 0.49 0.011 2. BD ( 1)Mg 2- C 5 288. BD*( 1) O11- C23 0.13 0.49 0.007 2. BD ( 1)Mg 2- C 5 306. BD*( 1) C23- C24 0.08 0.62 0.006 2. BD ( 1)Mg 2- C 5 307. BD*( 1) C23- H29 0.30 0.74 0.013 3. BD ( 1) C 5- H 6 237. RY*( 1) H29 0.08 1.17 0.009 3. BD ( 1) C 5- H 6 307. BD*( 1) C23- H29 0.11 0.92 0.009 4. BD ( 1) C 5- H 7 237. RY*( 1) H29 0.09 1.17 0.009 4. BD ( 1) C 5- H 7 307. BD*( 1) C23- H29 0.23 0.92 0.013 5. BD ( 1) C 5- H 8 307. BD*( 1) C23- H29 0.18 0.92 0.012 from unit 3 to unit 1 47. LP ( 1)Cl 3 61. RY*( 3)Mg 1 0.06 0.97 0.007 47. LP ( 1)Cl 3 277. BD*( 1)Mg 1- C 9 1.66 0.92 0.036 48. LP ( 2)Cl 3 59. RY*( 1)Mg 1 0.16 0.80 0.010 48. LP ( 2)Cl 3 61. RY*( 3)Mg 1 0.38 0.71 0.015 48. LP ( 2)Cl 3 277. BD*( 1)Mg 1- C 9 0.13 0.67 0.009 49. LP ( 3)Cl 3 60. RY*( 2)Mg 1 0.71 0.57 0.018 49. LP ( 3)Cl 3 61. RY*( 3)Mg 1 0.18 0.71 0.010 49. LP ( 3)Cl 3 62. RY*( 4)Mg 1 0.23 0.70 0.011 49. LP ( 3)Cl 3 63. RY*( 5)Mg 1 0.38 0.62 0.014 49. LP ( 3)Cl 3 65. RY*( 7)Mg 1 3.18 3.75 0.099 49. LP ( 3)Cl 3 102. RY*( 1) C 9 0.38 1.06 0.018 49. LP ( 3)Cl 3 103. RY*( 2) C 9 0.40 1.29 0.021 49. LP ( 3)Cl 3 104. RY*( 3) C 9 0.21 1.09 0.014 49. LP ( 3)Cl 3 277. BD*( 1)Mg 1- C 9 10.00 0.67 0.075 50. LP ( 4)Cl 3 59. RY*( 1)Mg 1 0.38 0.98 0.017 50. LP ( 4)Cl 3 60. RY*( 2)Mg 1 0.11 0.74 0.008 50. LP ( 4)Cl 3 61. RY*( 3)Mg 1 0.07 0.88 0.007 50. LP ( 4)Cl 3 63. RY*( 5)Mg 1 0.10 0.79 0.008 50. LP ( 4)Cl 3 64. RY*( 6)Mg 1 0.08 0.88 0.008 50. LP ( 4)Cl 3 65. RY*( 7)Mg 1 4.14 3.92 0.116 50. LP ( 4)Cl 3 102. RY*( 1) C 9 0.25 1.23 0.016 50. LP ( 4)Cl 3 103. RY*( 2) C 9 0.51 1.46 0.025 50. LP ( 4)Cl 3 104. RY*( 3) C 9 0.24 1.25 0.016 50. LP ( 4)Cl 3 277. BD*( 1)Mg 1- C 9 18.80 0.84 0.114 from unit 3 to unit 2 47. LP ( 1)Cl 3 68. RY*( 3)Mg 2 0.08 0.97 0.008 47. LP ( 1)Cl 3 278. BD*( 1)Mg 2- C 5 1.63 0.93 0.036 48. LP ( 2)Cl 3 66. RY*( 1)Mg 2 0.13 0.83 0.009 48. LP ( 2)Cl 3 68. RY*( 3)Mg 2 0.21 0.71 0.011 49. LP ( 3)Cl 3 66. RY*( 1)Mg 2 0.09 0.83 0.008 49. LP ( 3)Cl 3 67. RY*( 2)Mg 2 0.70 0.56 0.018 49. LP ( 3)Cl 3 68. RY*( 3)Mg 2 0.42 0.71 0.016 49. LP ( 3)Cl 3 69. RY*( 4)Mg 2 0.37 0.56 0.013 49. LP ( 3)Cl 3 70. RY*( 5)Mg 2 0.76 0.77 0.022 49. LP ( 3)Cl 3 72. RY*( 7)Mg 2 4.38 3.71 0.116 49. LP ( 3)Cl 3 82. RY*( 2) C 5 0.87 1.38 0.031 49. LP ( 3)Cl 3 83. RY*( 3) C 5 0.33 1.11 0.017 49. LP ( 3)Cl 3 278. BD*( 1)Mg 2- C 5 16.12 0.67 0.095 49. LP ( 3)Cl 3 280. BD*( 1) C 5- H 7 0.06 0.80 0.006 50. LP ( 4)Cl 3 66. RY*( 1)Mg 2 0.34 1.00 0.017 50. LP ( 4)Cl 3 67. RY*( 2)Mg 2 0.09 0.73 0.007 50. LP ( 4)Cl 3 68. RY*( 3)Mg 2 0.08 0.88 0.008 50. LP ( 4)Cl 3 72. RY*( 7)Mg 2 2.74 3.88 0.094 50. LP ( 4)Cl 3 82. RY*( 2) C 5 0.39 1.55 0.022 50. LP ( 4)Cl 3 83. RY*( 3) C 5 0.17 1.28 0.014 50. LP ( 4)Cl 3 278. BD*( 1)Mg 2- C 5 13.15 0.84 0.096 within unit 3 50. LP ( 4)Cl 3 76. RY*( 4)Cl 3 0.52 3.37 0.038 from unit 3 to unit 4 49. LP ( 3)Cl 3 78. RY*( 2)Cl 4 0.07 1.39 0.009 50. LP ( 4)Cl 3 77. RY*( 1)Cl 4 0.11 6.26 0.024 50. LP ( 4)Cl 3 80. RY*( 4)Cl 4 0.62 3.47 0.042 from unit 3 to unit 5 49. LP ( 3)Cl 3 111. RY*( 1) O10 0.07 1.37 0.009 49. LP ( 3)Cl 3 112. RY*( 2) O10 0.19 1.61 0.016 50. LP ( 4)Cl 3 112. RY*( 2) O10 0.23 1.78 0.018 from unit 3 to unit 6 47. LP ( 1)Cl 3 296. BD*( 1) C14- H16 0.13 1.02 0.010 48. LP ( 2)Cl 3 147. RY*( 1) C14 0.16 0.89 0.011 48. LP ( 2)Cl 3 296. BD*( 1) C14- H16 1.00 0.76 0.025 48. LP ( 2)Cl 3 297. BD*( 1) C14- C17 0.15 0.64 0.009 49. LP ( 3)Cl 3 121. RY*( 2) O11 0.19 1.61 0.016 49. LP ( 3)Cl 3 122. RY*( 3) O11 0.15 1.59 0.014 49. LP ( 3)Cl 3 203. RY*( 1) C23 0.05 0.96 0.007 49. LP ( 3)Cl 3 296. BD*( 1) C14- H16 0.18 0.76 0.011 50. LP ( 4)Cl 3 121. RY*( 2) O11 0.12 1.78 0.013 50. LP ( 4)Cl 3 122. RY*( 3) O11 0.05 1.76 0.009 from unit 4 to unit 1 51. LP ( 1)Cl 4 61. RY*( 3)Mg 1 0.06 0.96 0.007 51. LP ( 1)Cl 4 277. BD*( 1)Mg 1- C 9 1.56 0.92 0.035 52. LP ( 2)Cl 4 59. RY*( 1)Mg 1 0.16 0.81 0.010 52. LP ( 2)Cl 4 61. RY*( 3)Mg 1 0.22 0.71 0.011 53. LP ( 3)Cl 4 59. RY*( 1)Mg 1 0.06 0.81 0.006 53. LP ( 3)Cl 4 60. RY*( 2)Mg 1 0.65 0.57 0.018 53. LP ( 3)Cl 4 61. RY*( 3)Mg 1 0.31 0.71 0.014 53. LP ( 3)Cl 4 62. RY*( 4)Mg 1 0.73 0.70 0.021 53. LP ( 3)Cl 4 63. RY*( 5)Mg 1 0.13 0.62 0.008 53. LP ( 3)Cl 4 65. RY*( 7)Mg 1 4.06 3.75 0.112 53. LP ( 3)Cl 4 102. RY*( 1) C 9 0.11 1.06 0.010 53. LP ( 3)Cl 4 103. RY*( 2) C 9 0.81 1.29 0.029 53. LP ( 3)Cl 4 104. RY*( 3) C 9 0.24 1.09 0.015 53. LP ( 3)Cl 4 277. BD*( 1)Mg 1- C 9 14.75 0.67 0.091 53. LP ( 3)Cl 4 283. BD*( 1) C 9- H21 0.05 0.80 0.006 54. LP ( 4)Cl 4 59. RY*( 1)Mg 1 0.35 0.98 0.017 54. LP ( 4)Cl 4 60. RY*( 2)Mg 1 0.15 0.74 0.010 54. LP ( 4)Cl 4 61. RY*( 3)Mg 1 0.07 0.88 0.007 54. LP ( 4)Cl 4 64. RY*( 6)Mg 1 0.14 0.88 0.010 54. LP ( 4)Cl 4 65. RY*( 7)Mg 1 2.89 3.92 0.097 54. LP ( 4)Cl 4 102. RY*( 1) C 9 0.12 1.23 0.011 54. LP ( 4)Cl 4 103. RY*( 2) C 9 0.40 1.46 0.022 54. LP ( 4)Cl 4 104. RY*( 3) C 9 0.16 1.26 0.013 54. LP ( 4)Cl 4 277. BD*( 1)Mg 1- C 9 14.25 0.84 0.100 from unit 4 to unit 2 51. LP ( 1)Cl 4 278. BD*( 1)Mg 2- C 5 1.68 0.92 0.037 52. LP ( 2)Cl 4 66. RY*( 1)Mg 2 0.12 0.83 0.009 52. LP ( 2)Cl 4 68. RY*( 3)Mg 2 0.38 0.72 0.015 52. LP ( 2)Cl 4 278. BD*( 1)Mg 2- C 5 0.24 0.68 0.012 53. LP ( 3)Cl 4 67. RY*( 2)Mg 2 0.70 0.56 0.018 53. LP ( 3)Cl 4 68. RY*( 3)Mg 2 0.16 0.71 0.010 53. LP ( 3)Cl 4 70. RY*( 5)Mg 2 0.85 0.77 0.023 53. LP ( 3)Cl 4 71. RY*( 6)Mg 2 0.07 0.72 0.006 53. LP ( 3)Cl 4 72. RY*( 7)Mg 2 3.36 3.71 0.101 53. LP ( 3)Cl 4 81. RY*( 1) C 5 0.12 0.97 0.010 53. LP ( 3)Cl 4 82. RY*( 2) C 5 0.61 1.38 0.026 53. LP ( 3)Cl 4 83. RY*( 3) C 5 0.25 1.11 0.015 53. LP ( 3)Cl 4 278. BD*( 1)Mg 2- C 5 11.08 0.67 0.079 54. LP ( 4)Cl 4 66. RY*( 1)Mg 2 0.36 1.00 0.017 54. LP ( 4)Cl 4 67. RY*( 2)Mg 2 0.12 0.73 0.008 54. LP ( 4)Cl 4 68. RY*( 3)Mg 2 0.07 0.88 0.007 54. LP ( 4)Cl 4 69. RY*( 4)Mg 2 0.06 0.73 0.006 54. LP ( 4)Cl 4 70. RY*( 5)Mg 2 0.16 0.94 0.011 54. LP ( 4)Cl 4 72. RY*( 7)Mg 2 4.03 3.88 0.114 54. LP ( 4)Cl 4 82. RY*( 2) C 5 0.57 1.55 0.027 54. LP ( 4)Cl 4 83. RY*( 3) C 5 0.25 1.28 0.016 54. LP ( 4)Cl 4 278. BD*( 1)Mg 2- C 5 17.71 0.84 0.111 from unit 4 to unit 3 53. LP ( 3)Cl 4 74. RY*( 2)Cl 3 0.05 1.46 0.008 54. LP ( 4)Cl 4 73. RY*( 1)Cl 3 0.11 6.32 0.025 54. LP ( 4)Cl 4 76. RY*( 4)Cl 3 0.66 3.37 0.043 within unit 4 54. LP ( 4)Cl 4 80. RY*( 4)Cl 4 0.51 3.48 0.038 from unit 4 to unit 5 51. LP ( 1)Cl 4 290. BD*( 1) C12- H31 0.21 1.02 0.013 52. LP ( 2)Cl 4 129. RY*( 1) C12 0.12 0.92 0.010 52. LP ( 2)Cl 4 289. BD*( 1) C12- C13 0.12 0.66 0.008 52. LP ( 2)Cl 4 290. BD*( 1) C12- H31 1.15 0.77 0.027 53. LP ( 3)Cl 4 112. RY*( 2) O10 0.17 1.61 0.015 53. LP ( 3)Cl 4 113. RY*( 3) O10 0.13 1.59 0.013 53. LP ( 3)Cl 4 173. RY*( 1) C18 0.09 0.94 0.008 53. LP ( 3)Cl 4 290. BD*( 1) C12- H31 0.42 0.77 0.016 54. LP ( 4)Cl 4 112. RY*( 2) O10 0.15 1.78 0.015 from unit 4 to unit 6 52. LP ( 2)Cl 4 147. RY*( 1) C14 0.07 0.90 0.007 53. LP ( 3)Cl 4 120. RY*( 1) O11 0.10 1.38 0.010 53. LP ( 3)Cl 4 121. RY*( 2) O11 0.15 1.61 0.014 54. LP ( 4)Cl 4 121. RY*( 2) O11 0.18 1.78 0.016 54. LP ( 4)Cl 4 122. RY*( 3) O11 0.06 1.76 0.009 from unit 5 to unit 1 9. BD ( 1) O10- C12 277. BD*( 1)Mg 1- C 9 0.59 1.19 0.025 10. BD ( 1) O10- C18 61. RY*( 3)Mg 1 0.06 1.23 0.007 10. BD ( 1) O10- C18 277. BD*( 1)Mg 1- C 9 0.61 1.18 0.025 13. BD ( 1) C12- C13 277. BD*( 1)Mg 1- C 9 0.10 1.00 0.009 14. BD ( 1) C12- H31 65. RY*( 7)Mg 1 0.05 3.99 0.013 14. BD ( 1) C12- H31 277. BD*( 1)Mg 1- C 9 0.14 0.91 0.011 15. BD ( 1) C12- H32 277. BD*( 1)Mg 1- C 9 0.09 0.91 0.008 25. BD ( 1) C18- C19 277. BD*( 1)Mg 1- C 9 0.12 1.00 0.010 26. BD ( 1) C18- H37 277. BD*( 1)Mg 1- C 9 0.13 0.91 0.010 27. BD ( 1) C18- H38 277. BD*( 1)Mg 1- C 9 0.10 0.91 0.009 37. CR ( 1) O10 277. BD*( 1)Mg 1- C 9 1.00 19.38 0.130 43. CR ( 1) C18 277. BD*( 1)Mg 1- C 9 0.07 10.51 0.025 55. LP ( 1) O10 59. RY*( 1)Mg 1 0.29 0.91 0.015 55. LP ( 1) O10 60. RY*( 2)Mg 1 0.47 0.68 0.016 55. LP ( 1) O10 61. RY*( 3)Mg 1 0.11 0.82 0.009 55. LP ( 1) O10 62. RY*( 4)Mg 1 0.10 0.81 0.008 55. LP ( 1) O10 65. RY*( 7)Mg 1 0.36 3.85 0.033 55. LP ( 1) O10 102. RY*( 1) C 9 0.06 1.17 0.008 55. LP ( 1) O10 103. RY*( 2) C 9 0.09 1.40 0.010 55. LP ( 1) O10 277. BD*( 1)Mg 1- C 9 3.17 0.78 0.046 56. LP ( 2) O10 61. RY*( 3)Mg 1 1.48 0.99 0.035 56. LP ( 2) O10 62. RY*( 4)Mg 1 0.10 0.98 0.009 56. LP ( 2) O10 64. RY*( 6)Mg 1 0.23 0.99 0.014 56. LP ( 2) O10 65. RY*( 7)Mg 1 4.51 4.03 0.122 56. LP ( 2) O10 102. RY*( 1) C 9 0.07 1.34 0.009 56. LP ( 2) O10 103. RY*( 2) C 9 0.33 1.57 0.021 56. LP ( 2) O10 104. RY*( 3) C 9 0.34 1.37 0.020 56. LP ( 2) O10 277. BD*( 1)Mg 1- C 9 18.60 0.95 0.122 56. LP ( 2) O10 283. BD*( 1) C 9- H21 0.06 1.08 0.007 from unit 5 to unit 2 56. LP ( 2) O10 70. RY*( 5)Mg 2 0.15 1.05 0.011 56. LP ( 2) O10 278. BD*( 1)Mg 2- C 5 0.07 0.95 0.008 from unit 5 to unit 3 56. LP ( 2) O10 76. RY*( 4)Cl 3 0.13 3.48 0.019 from unit 5 to unit 4 56. LP ( 2) O10 80. RY*( 4)Cl 4 0.12 3.59 0.019 within unit 5 9. BD ( 1) O10- C12 173. RY*( 1) C18 1.08 1.47 0.036 9. BD ( 1) O10- C12 294. BD*( 1) C13- H34 1.27 1.27 0.036 10. BD ( 1) O10- C18 129. RY*( 1) C12 1.48 1.44 0.041 10. BD ( 1) O10- C18 290. BD*( 1) C12- H31 0.73 1.28 0.027 10. BD ( 1) O10- C18 304. BD*( 1) C19- H35 0.84 1.26 0.029 13. BD ( 1) C12- C13 182. RY*( 1) C19 0.67 1.69 0.030 13. BD ( 1) C12- C13 290. BD*( 1) C12- H31 0.68 1.10 0.025 13. BD ( 1) C12- C13 292. BD*( 1) C13- C19 0.56 0.98 0.021 13. BD ( 1) C12- C13 294. BD*( 1) C13- H34 0.69 1.08 0.024 13. BD ( 1) C12- C13 304. BD*( 1) C19- H35 2.17 1.08 0.043 14. BD ( 1) C12- H31 139. RY*( 2) C13 0.55 1.36 0.024 14. BD ( 1) C12- H31 286. BD*( 1) O10- C18 2.23 0.76 0.037 14. BD ( 1) C12- H31 292. BD*( 1) C13- C19 1.68 0.89 0.035 15. BD ( 1) C12- H32 111. RY*( 1) O10 0.67 1.61 0.029 15. BD ( 1) C12- H32 138. RY*( 1) C13 0.68 1.58 0.029 15. BD ( 1) C12- H32 286. BD*( 1) O10- C18 0.66 0.76 0.020 15. BD ( 1) C12- H32 293. BD*( 1) C13- H33 2.34 0.98 0.043 16. BD ( 1) C13- C19 130. RY*( 2) C12 0.73 1.68 0.031 16. BD ( 1) C13- C19 285. BD*( 1) O10- C12 1.82 0.84 0.035 16. BD ( 1) C13- C19 286. BD*( 1) O10- C18 2.03 0.83 0.037 16. BD ( 1) C13- C19 289. BD*( 1) C12- C13 0.52 0.96 0.020 16. BD ( 1) C13- C19 290. BD*( 1) C12- H31 2.03 1.08 0.042 16. BD ( 1) C13- C19 294. BD*( 1) C13- H34 0.66 1.06 0.024 16. BD ( 1) C13- C19 303. BD*( 1) C18- H38 1.47 1.06 0.035 16. BD ( 1) C13- C19 304. BD*( 1) C19- H35 0.68 1.06 0.024 17. BD ( 1) C13- H33 291. BD*( 1) C12- H32 2.41 0.95 0.043 17. BD ( 1) C13- H33 305. BD*( 1) C19- H36 2.27 0.96 0.042 18. BD ( 1) C13- H34 131. RY*( 3) C12 0.63 1.50 0.027 18. BD ( 1) C13- H34 183. RY*( 2) C19 0.55 1.37 0.025 18. BD ( 1) C13- H34 285. BD*( 1) O10- C12 2.73 0.76 0.041 18. BD ( 1) C13- H34 301. BD*( 1) C18- C19 1.86 0.87 0.036 25. BD ( 1) C18- C19 138. RY*( 1) C13 0.66 1.66 0.030 25. BD ( 1) C18- C19 292. BD*( 1) C13- C19 0.52 0.97 0.020 25. BD ( 1) C18- C19 294. BD*( 1) C13- H34 2.04 1.08 0.042 25. BD ( 1) C18- C19 302. BD*( 1) C18- H37 0.58 1.09 0.022 25. BD ( 1) C18- C19 303. BD*( 1) C18- H38 0.50 1.08 0.021 25. BD ( 1) C18- C19 304. BD*( 1) C19- H35 0.62 1.08 0.023 26. BD ( 1) C18- H37 182. RY*( 1) C19 0.75 1.59 0.031 26. BD ( 1) C18- H37 285. BD*( 1) O10- C12 1.44 0.77 0.030 26. BD ( 1) C18- H37 305. BD*( 1) C19- H36 1.81 0.98 0.038 27. BD ( 1) C18- H38 111. RY*( 1) O10 0.57 1.62 0.027 27. BD ( 1) C18- H38 285. BD*( 1) O10- C12 1.29 0.77 0.028 27. BD ( 1) C18- H38 292. BD*( 1) C13- C19 1.44 0.89 0.032 28. BD ( 1) C19- H35 139. RY*( 2) C13 0.56 1.34 0.025 28. BD ( 1) C19- H35 286. BD*( 1) O10- C18 2.20 0.75 0.036 28. BD ( 1) C19- H35 289. BD*( 1) C12- C13 1.76 0.88 0.035 29. BD ( 1) C19- H36 138. RY*( 1) C13 0.51 1.56 0.025 29. BD ( 1) C19- H36 174. RY*( 2) C18 0.58 1.48 0.026 29. BD ( 1) C19- H36 293. BD*( 1) C13- H33 2.33 0.97 0.042 29. BD ( 1) C19- H36 302. BD*( 1) C18- H37 1.83 0.98 0.038 37. CR ( 1) O10 129. RY*( 1) C12 1.40 19.63 0.148 37. CR ( 1) O10 173. RY*( 1) C18 1.62 19.65 0.160 39. CR ( 1) C12 140. RY*( 3) C13 1.01 10.79 0.093 39. CR ( 1) C12 245. RY*( 1) H31 0.86 10.86 0.086 39. CR ( 1) C12 249. RY*( 1) H32 0.58 10.77 0.071 39. CR ( 1) C12 285. BD*( 1) O10- C12 1.11 10.37 0.096 39. CR ( 1) C12 286. BD*( 1) O10- C18 0.60 10.36 0.071 40. CR ( 1) C13 129. RY*( 1) C12 0.69 10.70 0.077 40. CR ( 1) C13 184. RY*( 3) C19 0.67 10.82 0.076 40. CR ( 1) C13 185. RY*( 4) C19 0.56 11.45 0.072 40. CR ( 1) C13 253. RY*( 1) H33 0.60 10.73 0.072 40. CR ( 1) C13 257. RY*( 1) H34 0.63 10.74 0.073 43. CR ( 1) C18 184. RY*( 3) C19 0.91 10.88 0.089 43. CR ( 1) C18 269. RY*( 1) H37 0.73 10.83 0.079 43. CR ( 1) C18 273. RY*( 1) H38 0.65 10.77 0.075 43. CR ( 1) C18 285. BD*( 1) O10- C12 0.60 10.37 0.071 43. CR ( 1) C18 286. BD*( 1) O10- C18 1.18 10.36 0.100 44. CR ( 1) C19 140. RY*( 3) C13 0.78 10.73 0.082 44. CR ( 1) C19 173. RY*( 1) C18 0.51 10.72 0.066 44. CR ( 1) C19 261. RY*( 1) H35 0.64 10.75 0.074 44. CR ( 1) C19 265. RY*( 1) H36 0.58 10.73 0.070 55. LP ( 1) O10 132. RY*( 4) C12 0.57 2.39 0.033 55. LP ( 1) O10 176. RY*( 4) C18 0.73 2.47 0.038 55. LP ( 1) O10 289. BD*( 1) C12- C13 2.38 0.76 0.038 55. LP ( 1) O10 291. BD*( 1) C12- H32 3.72 0.84 0.050 55. LP ( 1) O10 301. BD*( 1) C18- C19 0.69 0.75 0.020 55. LP ( 1) O10 302. BD*( 1) C18- H37 1.78 0.87 0.035 55. LP ( 1) O10 303. BD*( 1) C18- H38 3.40 0.86 0.049 56. LP ( 2) O10 129. RY*( 1) C12 0.90 1.20 0.030 56. LP ( 2) O10 130. RY*( 2) C12 0.73 1.65 0.031 56. LP ( 2) O10 173. RY*( 1) C18 1.33 1.22 0.037 56. LP ( 2) O10 175. RY*( 3) C18 0.61 1.62 0.028 56. LP ( 2) O10 289. BD*( 1) C12- C13 0.52 0.93 0.020 56. LP ( 2) O10 290. BD*( 1) C12- H31 1.51 1.05 0.036 56. LP ( 2) O10 291. BD*( 1) C12- H32 1.17 1.01 0.031 56. LP ( 2) O10 301. BD*( 1) C18- C19 1.59 0.92 0.034 56. LP ( 2) O10 302. BD*( 1) C18- H37 1.43 1.04 0.035 from unit 5 to unit 6 None above threshold from unit 6 to unit 1 58. LP ( 2) O11 62. RY*( 4)Mg 1 0.17 0.99 0.012 58. LP ( 2) O11 63. RY*( 5)Mg 1 0.06 0.90 0.007 58. LP ( 2) O11 64. RY*( 6)Mg 1 0.06 1.00 0.007 58. LP ( 2) O11 277. BD*( 1)Mg 1- C 9 0.08 0.96 0.008 from unit 6 to unit 2 11. BD ( 1) O11- C14 278. BD*( 1)Mg 2- C 5 0.63 1.19 0.025 12. BD ( 1) O11- C23 68. RY*( 3)Mg 2 0.05 1.23 0.007 12. BD ( 1) O11- C23 278. BD*( 1)Mg 2- C 5 0.62 1.19 0.025 19. BD ( 1) C14- H15 278. BD*( 1)Mg 2- C 5 0.09 0.91 0.008 20. BD ( 1) C14- H16 278. BD*( 1)Mg 2- C 5 0.14 0.91 0.011 21. BD ( 1) C14- C17 278. BD*( 1)Mg 2- C 5 0.10 1.00 0.009 30. BD ( 1) C23- C24 278. BD*( 1)Mg 2- C 5 0.11 1.00 0.010 31. BD ( 1) C23- H29 72. RY*( 7)Mg 2 0.07 3.95 0.014 31. BD ( 1) C23- H29 278. BD*( 1)Mg 2- C 5 0.14 0.92 0.010 31. BD ( 1) C23- H29 281. BD*( 1) C 5- H 8 0.07 1.05 0.008 32. BD ( 1) C23- H30 278. BD*( 1)Mg 2- C 5 0.10 0.91 0.009 38. CR ( 1) O11 278. BD*( 1)Mg 2- C 5 1.03 19.38 0.131 45. CR ( 1) C23 278. BD*( 1)Mg 2- C 5 0.07 10.51 0.025 57. LP ( 1) O11 66. RY*( 1)Mg 2 0.10 0.93 0.009 57. LP ( 1) O11 67. RY*( 2)Mg 2 0.71 0.66 0.020 57. LP ( 1) O11 68. RY*( 3)Mg 2 0.10 0.82 0.008 57. LP ( 1) O11 70. RY*( 5)Mg 2 0.08 0.87 0.007 57. LP ( 1) O11 72. RY*( 7)Mg 2 0.36 3.81 0.034 57. LP ( 1) O11 82. RY*( 2) C 5 0.07 1.48 0.009 57. LP ( 1) O11 278. BD*( 1)Mg 2- C 5 3.14 0.78 0.045 58. LP ( 2) O11 66. RY*( 1)Mg 2 0.05 1.12 0.007 58. LP ( 2) O11 68. RY*( 3)Mg 2 1.61 1.00 0.036 58. LP ( 2) O11 70. RY*( 5)Mg 2 0.28 1.05 0.015 58. LP ( 2) O11 71. RY*( 6)Mg 2 0.50 1.00 0.020 58. LP ( 2) O11 72. RY*( 7)Mg 2 4.62 3.99 0.123 58. LP ( 2) O11 82. RY*( 2) C 5 0.38 1.66 0.023 58. LP ( 2) O11 83. RY*( 3) C 5 0.39 1.40 0.021 58. LP ( 2) O11 278. BD*( 1)Mg 2- C 5 19.10 0.96 0.124 58. LP ( 2) O11 280. BD*( 1) C 5- H 7 0.05 1.08 0.007 from unit 6 to unit 3 58. LP ( 2) O11 76. RY*( 4)Cl 3 0.15 3.48 0.021 from unit 6 to unit 4 58. LP ( 2) O11 80. RY*( 4)Cl 4 0.14 3.59 0.020 from unit 6 to unit 5 None above threshold within unit 6 11. BD ( 1) O11- C14 203. RY*( 1) C23 1.32 1.48 0.039 11. BD ( 1) O11- C14 300. BD*( 1) C17- H28 0.77 1.27 0.028 11. BD ( 1) O11- C14 307. BD*( 1) C23- H29 0.78 1.29 0.028 12. BD ( 1) O11- C23 147. RY*( 1) C14 1.35 1.42 0.039 12. BD ( 1) O11- C23 310. BD*( 1) C24- H26 1.31 1.27 0.036 19. BD ( 1) C14- H15 120. RY*( 1) O11 0.57 1.62 0.027 19. BD ( 1) C14- H15 288. BD*( 1) O11- C23 1.17 0.77 0.027 19. BD ( 1) C14- H15 298. BD*( 1) C17- C24 1.35 0.89 0.031 20. BD ( 1) C14- H16 164. RY*( 1) C17 0.74 1.59 0.031 20. BD ( 1) C14- H16 288. BD*( 1) O11- C23 1.57 0.77 0.031 20. BD ( 1) C14- H16 299. BD*( 1) C17- H27 1.68 0.98 0.036 21. BD ( 1) C14- C17 212. RY*( 1) C24 0.62 1.66 0.029 21. BD ( 1) C14- C17 296. BD*( 1) C14- H16 0.58 1.09 0.023 21. BD ( 1) C14- C17 298. BD*( 1) C17- C24 0.51 0.97 0.020 21. BD ( 1) C14- C17 300. BD*( 1) C17- H28 0.60 1.08 0.023 21. BD ( 1) C14- C17 310. BD*( 1) C24- H26 1.99 1.08 0.041 22. BD ( 1) C17- C24 204. RY*( 2) C23 0.72 1.69 0.031 22. BD ( 1) C17- C24 287. BD*( 1) O11- C14 2.06 0.83 0.037 22. BD ( 1) C17- C24 288. BD*( 1) O11- C23 1.80 0.84 0.035 22. BD ( 1) C17- C24 295. BD*( 1) C14- H15 1.36 1.06 0.034 22. BD ( 1) C17- C24 299. BD*( 1) C17- H27 0.50 1.05 0.021 22. BD ( 1) C17- C24 300. BD*( 1) C17- H28 0.67 1.06 0.024 22. BD ( 1) C17- C24 306. BD*( 1) C23- C24 0.52 0.96 0.020 22. BD ( 1) C17- C24 307. BD*( 1) C23- H29 2.06 1.08 0.042 22. BD ( 1) C17- C24 310. BD*( 1) C24- H26 0.65 1.06 0.024 23. BD ( 1) C17- H27 212. RY*( 1) C24 0.54 1.55 0.026 23. BD ( 1) C17- H27 296. BD*( 1) C14- H16 1.72 0.99 0.037 23. BD ( 1) C17- H27 309. BD*( 1) C24- H25 2.29 0.97 0.042 24. BD ( 1) C17- H28 149. RY*( 3) C14 0.51 1.58 0.025 24. BD ( 1) C17- H28 213. RY*( 2) C24 0.54 1.35 0.024 24. BD ( 1) C17- H28 287. BD*( 1) O11- C14 2.05 0.75 0.035 24. BD ( 1) C17- H28 306. BD*( 1) C23- C24 1.74 0.88 0.035 30. BD ( 1) C23- C24 164. RY*( 1) C17 0.61 1.68 0.029 30. BD ( 1) C23- C24 298. BD*( 1) C17- C24 0.56 0.98 0.021 30. BD ( 1) C23- C24 300. BD*( 1) C17- H28 2.14 1.08 0.043 30. BD ( 1) C23- C24 307. BD*( 1) C23- H29 0.70 1.10 0.025 30. BD ( 1) C23- C24 310. BD*( 1) C24- H26 0.70 1.08 0.025 31. BD ( 1) C23- H29 213. RY*( 2) C24 0.55 1.36 0.024 31. BD ( 1) C23- H29 287. BD*( 1) O11- C14 2.26 0.76 0.037 31. BD ( 1) C23- H29 298. BD*( 1) C17- C24 1.70 0.89 0.035 32. BD ( 1) C23- H30 120. RY*( 1) O11 0.62 1.61 0.028 32. BD ( 1) C23- H30 212. RY*( 1) C24 0.70 1.57 0.030 32. BD ( 1) C23- H30 287. BD*( 1) O11- C14 0.61 0.76 0.019 32. BD ( 1) C23- H30 309. BD*( 1) C24- H25 2.34 0.98 0.043 33. BD ( 1) C24- H25 164. RY*( 1) C17 0.52 1.57 0.026 33. BD ( 1) C24- H25 299. BD*( 1) C17- H27 2.24 0.96 0.041 33. BD ( 1) C24- H25 308. BD*( 1) C23- H30 2.43 0.96 0.043 34. BD ( 1) C24- H26 165. RY*( 2) C17 0.53 1.38 0.024 34. BD ( 1) C24- H26 288. BD*( 1) O11- C23 2.74 0.76 0.041 34. BD ( 1) C24- H26 297. BD*( 1) C14- C17 1.85 0.87 0.036 38. CR ( 1) O11 147. RY*( 1) C14 1.39 19.60 0.148 38. CR ( 1) O11 203. RY*( 1) C23 1.51 19.67 0.154 41. CR ( 1) C14 156. RY*( 1) H15 0.64 10.78 0.074 41. CR ( 1) C14 160. RY*( 1) H16 0.80 10.83 0.083 41. CR ( 1) C14 165. RY*( 2) C17 0.52 10.99 0.067 41. CR ( 1) C14 166. RY*( 3) C17 0.88 10.92 0.088 41. CR ( 1) C14 287. BD*( 1) O11- C14 1.17 10.36 0.099 41. CR ( 1) C14 288. BD*( 1) O11- C23 0.60 10.37 0.071 42. CR ( 1) C17 147. RY*( 1) C14 0.76 10.68 0.081 42. CR ( 1) C17 214. RY*( 3) C24 0.82 10.73 0.084 42. CR ( 1) C17 229. RY*( 1) H27 0.58 10.73 0.070 42. CR ( 1) C17 233. RY*( 1) H28 0.64 10.75 0.074 45. CR ( 1) C23 214. RY*( 3) C24 1.00 10.79 0.093 45. CR ( 1) C23 237. RY*( 1) H29 0.81 10.86 0.084 45. CR ( 1) C23 241. RY*( 1) H30 0.59 10.76 0.071 45. CR ( 1) C23 287. BD*( 1) O11- C14 0.60 10.36 0.071 45. CR ( 1) C23 288. BD*( 1) O11- C23 1.10 10.37 0.096 46. CR ( 1) C24 166. RY*( 3) C17 0.56 10.86 0.070 46. CR ( 1) C24 167. RY*( 4) C17 0.66 11.39 0.077 46. CR ( 1) C24 221. RY*( 1) H25 0.60 10.73 0.072 46. CR ( 1) C24 225. RY*( 1) H26 0.63 10.74 0.074 57. LP ( 1) O11 150. RY*( 4) C14 0.73 2.44 0.038 57. LP ( 1) O11 203. RY*( 1) C23 0.62 1.07 0.023 57. LP ( 1) O11 206. RY*( 4) C23 0.61 2.04 0.032 57. LP ( 1) O11 295. BD*( 1) C14- H15 3.53 0.85 0.049 57. LP ( 1) O11 296. BD*( 1) C14- H16 1.53 0.87 0.033 57. LP ( 1) O11 297. BD*( 1) C14- C17 0.88 0.74 0.023 57. LP ( 1) O11 306. BD*( 1) C23- C24 2.56 0.76 0.040 57. LP ( 1) O11 308. BD*( 1) C23- H30 3.67 0.84 0.050 58. LP ( 2) O11 147. RY*( 1) C14 1.07 1.18 0.032 58. LP ( 2) O11 149. RY*( 3) C14 0.63 1.64 0.029 58. LP ( 2) O11 203. RY*( 1) C23 0.92 1.25 0.031 58. LP ( 2) O11 204. RY*( 2) C23 0.68 1.66 0.030 58. LP ( 2) O11 296. BD*( 1) C14- H16 1.41 1.05 0.035 58. LP ( 2) O11 297. BD*( 1) C14- C17 1.47 0.93 0.033 58. LP ( 2) O11 307. BD*( 1) C23- H29 1.52 1.06 0.036 58. LP ( 2) O11 308. BD*( 1) C23- H30 1.23 1.02 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3Mg) 1. BD ( 1)Mg 1- C 9 1.99299 -0.26212 73(r),77(r),112(r),285(r) 173(r),80(r),278(r),76(r) 72(r),79(r),301(r),111(r) 286(r),302(r),74(r),113(r) 75(r),129(r) 6. BD ( 1) C 9- H 20 1.99792 -0.44497 302(r) 7. BD ( 1) C 9- H 21 1.99769 -0.44483 302(r) 8. BD ( 1) C 9- H 22 1.99708 -0.44134 302(r) 36. CR ( 1) C 9 1.99951 -9.97956 199(v),191(v),195(v) 59. RY*( 1)Mg 1 0.02322 0.51023 60. RY*( 2)Mg 1 0.00956 0.27680 61. RY*( 3)Mg 1 0.00816 0.41437 62. RY*( 4)Mg 1 0.00139 0.40594 63. RY*( 5)Mg 1 0.00106 0.32065 64. RY*( 6)Mg 1 0.00052 0.41431 65. RY*( 7)Mg 1 0.00010 3.44913 102. RY*( 1) C 9 0.00109 0.76172 103. RY*( 2) C 9 0.00084 0.99454 104. RY*( 3) C 9 0.00062 0.78828 105. RY*( 4) C 9 0.00002 1.00069 106. RY*( 5) C 9 0.00000 2.07412 107. RY*( 6) C 9 0.00000 2.42831 108. RY*( 7) C 9 0.00000 1.92199 109. RY*( 8) C 9 0.00000 2.12321 110. RY*( 9) C 9 0.00000 2.22247 191. RY*( 1) H 20 0.00075 0.81250 192. RY*( 2) H 20 0.00008 2.35671 193. RY*( 3) H 20 0.00008 2.37340 194. RY*( 4) H 20 0.00000 2.98841 195. RY*( 1) H 21 0.00081 0.80165 196. RY*( 2) H 21 0.00008 2.35464 197. RY*( 3) H 21 0.00008 2.37326 198. RY*( 4) H 21 0.00000 3.00337 199. RY*( 1) H 22 0.00080 0.79775 200. RY*( 2) H 22 0.00008 2.37947 201. RY*( 3) H 22 0.00007 2.36049 202. RY*( 4) H 22 0.00001 2.99663 277. BD*( 1)Mg 1- C 9 0.15780 0.37337 278(r),62(g),61(g),59(g) 65(g),63(g),103(g),70(r) 104(g),71(r),102(g),283(g) 282(g),112(r),76(r),80(r) 69(r),60(g),285(r),284(g) 173(r),286(r),78(r),113(r) 73(r),290(r),301(r),72(r) 77(r),111(r),289(r),302(r) 303(r),82(r),83(r),291(r) 177(r),68(r),114(r),75(r) 129(r),297(r),269(r) 282. BD*( 1) C 9- H 20 0.00079 0.50358 283. BD*( 1) C 9- H 21 0.00083 0.50150 284. BD*( 1) C 9- H 22 0.00080 0.51458 ------------------------------- Total Lewis 19.98520 ( 98.9619%) Valence non-Lewis 0.16022 ( 0.7934%) Rydberg non-Lewis 0.04942 ( 0.2447%) ------------------------------- Total unit 1 20.19484 (100.0000%) Charge unit 1 0.80516 Molecular unit 2 (CH3Mg) 2. BD ( 1)Mg 2- C 5 1.99259 -0.26269 77(r),73(r),121(r),287(r) 307(r),203(r),80(r),76(r) 277(r),65(r),75(r),288(r) 147(r),122(r),79(r),78(r) 306(r) 3. BD ( 1) C 5- H 6 1.99782 -0.44551 307(r),237(r) 4. BD ( 1) C 5- H 7 1.99752 -0.44558 307(r),237(r) 5. BD ( 1) C 5- H 8 1.99691 -0.44182 307(r) 35. CR ( 1) C 5 1.99951 -9.98005 98(v),90(v),94(v) 66. RY*( 1)Mg 2 0.02251 0.53441 67. RY*( 2)Mg 2 0.01013 0.26126 68. RY*( 3)Mg 2 0.00795 0.41613 69. RY*( 4)Mg 2 0.00122 0.26090 70. RY*( 5)Mg 2 0.00091 0.46966 71. RY*( 6)Mg 2 0.00047 0.41758 72. RY*( 7)Mg 2 0.00010 3.40946 81. RY*( 1) C 5 0.00105 0.66952 82. RY*( 2) C 5 0.00083 1.07942 83. RY*( 3) C 5 0.00058 0.81331 84. RY*( 4) C 5 0.00002 1.01955 85. RY*( 5) C 5 0.00000 2.06503 86. RY*( 6) C 5 0.00000 2.45518 87. RY*( 7) C 5 0.00000 1.92376 88. RY*( 8) C 5 0.00001 2.10430 89. RY*( 9) C 5 0.00000 2.19619 90. RY*( 1) H 6 0.00074 0.81343 91. RY*( 2) H 6 0.00008 2.35579 92. RY*( 3) H 6 0.00007 2.37518 93. RY*( 4) H 6 0.00000 2.98897 94. RY*( 1) H 7 0.00078 0.81236 95. RY*( 2) H 7 0.00008 2.35454 96. RY*( 3) H 7 0.00007 2.37152 97. RY*( 4) H 7 0.00000 2.99612 98. RY*( 1) H 8 0.00080 0.80066 99. RY*( 2) H 8 0.00008 2.38136 100. RY*( 3) H 8 0.00007 2.36014 101. RY*( 4) H 8 0.00001 2.99358 278. BD*( 1)Mg 2- C 5 0.15723 0.37576 277(r),68(g),70(g),66(g) 72(g),62(r),82(g),83(g) 64(r),63(r),69(g),71(g) 280(g),279(g),76(r),121(r) 80(r),287(r),281(g),122(r) 288(r),77(r),203(r),74(r) 65(r),73(r),120(r),296(r) 307(r),297(r),306(r),308(r) 103(r),123(r),207(r),295(r) 61(r),59(r),79(r),60(r) 104(r),147(r),102(r),309(r) 289(r),112(r) 279. BD*( 1) C 5- H 6 0.00080 0.50212 280. BD*( 1) C 5- H 7 0.00083 0.50087 281. BD*( 1) C 5- H 8 0.00089 0.51490 ------------------------------- Total Lewis 19.98436 ( 98.9683%) Valence non-Lewis 0.15975 ( 0.7911%) Rydberg non-Lewis 0.04858 ( 0.2406%) ------------------------------- Total unit 2 20.19269 (100.0000%) Charge unit 2 0.80731 Molecular unit 3 (Cl) 47. LP ( 1)Cl 3 1.99722 -0.55064 277(r),278(r),296(r),68(r) 61(r) 48. LP ( 2)Cl 3 1.98553 -0.29342 296(r),61(r),68(r),147(r) 59(r),297(r),277(r),66(r) 49. LP ( 3)Cl 3 1.92549 -0.29698 278(r),277(r),72(r),65(r) 82(r),70(r),60(r),67(r) 68(r),103(r),63(r),102(r) 69(r),83(r),62(r),104(r) 112(r),121(r),61(r),296(r) 122(r),66(r),78(r),111(r) 280(r),203(r) 50. LP ( 4)Cl 3 1.92068 -0.46597 277(r),278(r),65(r),72(r) 80(r),76(g),103(r),82(r) 59(r),66(r),102(r),104(r) 112(r),83(r),121(r),60(r) 77(r),63(r),67(r),68(r) 64(r),61(r),122(r) 73. RY*( 1)Cl 3 0.00020 5.84899 74. RY*( 2)Cl 3 0.00009 1.16443 75. RY*( 3)Cl 3 0.00005 1.08443 76. RY*( 4)Cl 3 0.00002 2.90070 ------------------------------- Total Lewis 17.82892 ( 99.9979%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00037 ( 0.0021%) ------------------------------- Total unit 3 17.82929 (100.0000%) Charge unit 3 -0.82929 Molecular unit 4 (Cl) 51. LP ( 1)Cl 4 1.99692 -0.54789 278(r),277(r),290(r),61(r) 52. LP ( 2)Cl 4 1.98532 -0.29961 290(r),68(r),278(r),61(r) 59(r),129(r),66(r),289(r) 147(r) 53. LP ( 3)Cl 4 1.92510 -0.29746 277(r),278(r),65(r),72(r) 70(r),103(r),62(r),67(r) 60(r),82(r),290(r),61(r) 83(r),104(r),112(r),68(r) 121(r),113(r),63(r),81(r) 102(r),120(r),173(r),71(r) 59(r),74(r),283(r) 54. LP ( 4)Cl 4 1.92102 -0.46781 278(r),277(r),72(r),65(r) 76(r),82(r),80(g),103(r) 66(r),59(r),83(r),121(r) 104(r),70(r),60(r),112(r) 64(r),67(r),102(r),73(r) 68(r),61(r),69(r),122(r) 77. RY*( 1)Cl 4 0.00020 5.79330 78. RY*( 2)Cl 4 0.00009 1.08940 79. RY*( 3)Cl 4 0.00005 1.16356 80. RY*( 4)Cl 4 0.00002 3.00740 ------------------------------- Total Lewis 17.82837 ( 99.9980%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00036 ( 0.0020%) ------------------------------- Total unit 4 17.82873 (100.0000%) Charge unit 4 -0.82873 Molecular unit 5 (C4H8O) 9. BD ( 1) O 10- C 12 1.99306 -0.82123 294(v),173(v),277(r) 10. BD ( 1) O 10- C 18 1.99322 -0.81065 129(v),304(v),290(v),277(r) 61(r) 13. BD ( 1) C 12- C 13 1.98873 -0.62982 304(v),294(g),290(g),182(v) 292(g),277(r) 14. BD ( 1) C 12- H 31 1.98514 -0.54053 286(v),292(v),139(v),277(r) 65(r) 15. BD ( 1) C 12- H 32 1.98966 -0.53705 293(v),138(v),111(v),286(v) 277(r) 16. BD ( 1) C 13- C 19 1.97566 -0.60774 290(v),286(v),285(v),303(v) 130(v),304(g),294(g),289(g) 17. BD ( 1) C 13- H 33 1.98312 -0.51900 291(v),305(v) 18. BD ( 1) C 13- H 34 1.97917 -0.52645 285(v),301(v),131(v),183(v) 25. BD ( 1) C 18- C 19 1.98956 -0.62631 294(v),138(v),304(g),302(g) 292(g),303(g),277(r) 26. BD ( 1) C 18- H 37 1.98886 -0.53656 305(v),285(v),182(v),277(r) 27. BD ( 1) C 18- H 38 1.98864 -0.53908 292(v),285(v),111(v),277(r) 28. BD ( 1) C 19- H 35 1.98087 -0.52610 286(v),289(v),139(v) 29. BD ( 1) C 19- H 36 1.98497 -0.52154 293(v),302(v),174(v),138(v) 37. CR ( 1) O 10 1.99978 -19.00199 173(v),129(v),277(r) 39. CR ( 1) C 12 1.99913 -10.13932 285(g),140(v),245(v),286(v) 249(v) 40. CR ( 1) C 13 1.99917 -10.07697 129(v),184(v),257(v),253(v) 185(v) 43. CR ( 1) C 18 1.99915 -10.14148 286(g),184(v),269(v),273(v) 285(v),277(r) 44. CR ( 1) C 19 1.99918 -10.07930 140(v),261(v),265(v),173(v) 55. LP ( 1) O 10 1.95180 -0.40351 291(v),303(v),277(r),289(v) 302(v),176(v),301(v),132(v) 60(r),65(r),59(r),61(r) 62(r),103(r),102(r) 56. LP ( 2) O 10 1.94455 -0.57830 277(r),65(r),301(v),290(v) 61(r),302(v),173(v),291(v) 129(v),130(v),175(v),289(v) 104(r),103(r),64(r),70(r) 76(r),80(r),62(r),278(r) 102(r),283(r) 111. RY*( 1) O 10 0.00313 1.07789 112. RY*( 2) O 10 0.00196 1.30957 113. RY*( 3) O 10 0.00075 1.29200 114. RY*( 4) O 10 0.00047 1.76745 115. RY*( 5) O 10 0.00022 1.95052 116. RY*( 6) O 10 0.00015 1.93769 117. RY*( 7) O 10 0.00011 2.44175 118. RY*( 8) O 10 0.00002 1.98626 119. RY*( 9) O 10 0.00003 2.15792 129. RY*( 1) C 12 0.00386 0.62453 130. RY*( 2) C 12 0.00294 1.07360 131. RY*( 3) C 12 0.00135 0.96871 132. RY*( 4) C 12 0.00112 1.98967 133. RY*( 5) C 12 0.00038 1.53784 134. RY*( 6) C 12 0.00020 2.18547 135. RY*( 7) C 12 0.00014 1.75923 136. RY*( 8) C 12 0.00005 1.78651 137. RY*( 9) C 12 0.00002 2.14931 138. RY*( 1) C 13 0.00319 1.03816 139. RY*( 2) C 13 0.00122 0.81459 140. RY*( 3) C 13 0.00077 0.65217 141. RY*( 4) C 13 0.00040 1.48076 142. RY*( 5) C 13 0.00019 1.83504 143. RY*( 6) C 13 0.00013 1.86093 144. RY*( 7) C 13 0.00009 2.23634 145. RY*( 8) C 13 0.00003 2.14858 146. RY*( 9) C 13 0.00002 2.09768 173. RY*( 1) C 18 0.00364 0.64462 174. RY*( 2) C 18 0.00233 0.95457 175. RY*( 3) C 18 0.00170 1.04192 176. RY*( 4) C 18 0.00104 2.06650 177. RY*( 5) C 18 0.00047 1.47032 178. RY*( 6) C 18 0.00018 2.22440 179. RY*( 7) C 18 0.00008 1.54171 180. RY*( 8) C 18 0.00003 2.01356 181. RY*( 9) C 18 0.00003 2.09802 182. RY*( 1) C 19 0.00330 1.05731 183. RY*( 2) C 19 0.00120 0.84572 184. RY*( 3) C 19 0.00064 0.73839 185. RY*( 4) C 19 0.00040 1.36825 186. RY*( 5) C 19 0.00020 1.86668 187. RY*( 6) C 19 0.00011 1.75629 188. RY*( 7) C 19 0.00009 2.23144 189. RY*( 8) C 19 0.00002 2.16247 190. RY*( 9) C 19 0.00002 2.16558 245. RY*( 1) H 31 0.00165 0.71643 246. RY*( 2) H 31 0.00008 2.39101 247. RY*( 3) H 31 0.00005 2.45737 248. RY*( 4) H 31 0.00002 2.83256 249. RY*( 1) H 32 0.00213 0.63514 250. RY*( 2) H 32 0.00008 2.31383 251. RY*( 3) H 32 0.00004 2.43032 252. RY*( 4) H 32 0.00001 2.96286 253. RY*( 1) H 33 0.00189 0.65566 254. RY*( 2) H 33 0.00007 2.31277 255. RY*( 3) H 33 0.00005 2.43148 256. RY*( 4) H 33 0.00001 2.97664 257. RY*( 1) H 34 0.00102 0.65967 258. RY*( 2) H 34 0.00008 2.32586 259. RY*( 3) H 34 0.00005 2.40009 260. RY*( 4) H 34 0.00001 2.97607 261. RY*( 1) H 35 0.00091 0.66969 262. RY*( 2) H 35 0.00006 2.38434 263. RY*( 3) H 35 0.00007 2.34411 264. RY*( 4) H 35 0.00001 2.96500 265. RY*( 1) H 36 0.00165 0.65404 266. RY*( 2) H 36 0.00007 2.31310 267. RY*( 3) H 36 0.00005 2.42031 268. RY*( 4) H 36 0.00001 2.97688 269. RY*( 1) H 37 0.00138 0.68695 270. RY*( 2) H 37 0.00008 2.35223 271. RY*( 3) H 37 0.00004 2.42461 272. RY*( 4) H 37 0.00002 2.95163 273. RY*( 1) H 38 0.00143 0.62855 274. RY*( 2) H 38 0.00008 2.33123 275. RY*( 3) H 38 0.00005 2.41502 276. RY*( 4) H 38 0.00002 2.96519 285. BD*( 1) O 10- C 12 0.02595 0.23082 286. BD*( 1) O 10- C 18 0.02546 0.22191 289. BD*( 1) C 12- C 13 0.01680 0.35651 290. BD*( 1) C 12- H 31 0.01711 0.47261 291. BD*( 1) C 12- H 32 0.02224 0.43588 292. BD*( 1) C 13- C 19 0.01205 0.34599 293. BD*( 1) C 13- H 33 0.01320 0.44646 294. BD*( 1) C 13- H 34 0.00926 0.45061 301. BD*( 1) C 18- C 19 0.01687 0.34551 302. BD*( 1) C 18- H 37 0.01666 0.46306 303. BD*( 1) C 18- H 38 0.01548 0.45525 304. BD*( 1) C 19- H 35 0.00890 0.45362 305. BD*( 1) C 19- H 36 0.01218 0.44120 ------------------------------- Total Lewis 39.71341 ( 99.3404%) Valence non-Lewis 0.21215 ( 0.5307%) Rydberg non-Lewis 0.05152 ( 0.1289%) ------------------------------- Total unit 5 39.97708 (100.0000%) Charge unit 5 0.02292 Molecular unit 6 (C4H8O) 11. BD ( 1) O 11- C 14 1.99340 -0.81204 203(v),307(v),300(v),278(r) 12. BD ( 1) O 11- C 23 1.99287 -0.81818 147(v),310(v),278(r),68(r) 19. BD ( 1) C 14- H 15 1.98917 -0.53857 298(v),288(v),120(v),278(r) 20. BD ( 1) C 14- H 16 1.98876 -0.53605 299(v),288(v),164(v),278(r) 21. BD ( 1) C 14- C 17 1.98984 -0.62448 310(v),212(v),300(g),296(g) 298(g),278(r) 22. BD ( 1) C 17- C 24 1.97566 -0.60636 307(v),287(v),288(v),295(v) 204(v),300(g),310(g),306(g) 23. BD ( 1) C 17- H 27 1.98533 -0.52099 309(v),296(v),212(v) 24. BD ( 1) C 17- H 28 1.98133 -0.52525 287(v),306(v),213(v),149(v) 30. BD ( 1) C 23- C 24 1.98873 -0.62887 300(v),307(g),310(g),164(v) 298(g),278(r) 31. BD ( 1) C 23- H 29 1.98492 -0.53959 287(v),298(v),213(v),278(r) 281(r),72(r) 32. BD ( 1) C 23- H 30 1.98960 -0.53527 309(v),212(v),120(v),287(v) 278(r) 33. BD ( 1) C 24- H 25 1.98311 -0.51759 308(v),299(v),164(v) 34. BD ( 1) C 24- H 26 1.97921 -0.52504 288(v),297(v),165(v) 38. CR ( 1) O 11 1.99978 -19.00107 203(v),147(v),278(r) 41. CR ( 1) C 14 1.99914 -10.14025 287(g),166(v),160(v),156(v) 288(v),165(v) 42. CR ( 1) C 17 1.99919 -10.07881 214(v),147(v),233(v),229(v) 45. CR ( 1) C 23 1.99913 -10.13823 288(g),214(v),237(v),287(v) 241(v),278(r) 46. CR ( 1) C 24 1.99917 -10.07558 167(v),225(v),221(v),166(v) 57. LP ( 1) O 11 1.95138 -0.40009 308(v),295(v),278(r),306(v) 296(v),297(v),150(v),67(r) 203(v),206(v),72(r),68(r) 66(r),70(r),82(r) 58. LP ( 2) O 11 1.94447 -0.58185 278(r),72(r),68(r),307(v) 297(v),296(v),308(v),147(v) 203(v),204(v),149(v),71(r) 83(r),82(r),70(r),62(r) 76(r),80(r),277(r),63(r) 64(r),280(r),66(r) 120. RY*( 1) O 11 0.00303 1.07785 121. RY*( 2) O 11 0.00188 1.31444 122. RY*( 3) O 11 0.00085 1.29139 123. RY*( 4) O 11 0.00047 1.77106 124. RY*( 5) O 11 0.00022 1.95479 125. RY*( 6) O 11 0.00014 1.98485 126. RY*( 7) O 11 0.00010 2.40041 127. RY*( 8) O 11 0.00002 2.01310 128. RY*( 9) O 11 0.00002 2.12622 147. RY*( 1) C 14 0.00424 0.59939 148. RY*( 2) C 14 0.00242 0.92190 149. RY*( 3) C 14 0.00190 1.05937 150. RY*( 4) C 14 0.00103 2.03996 151. RY*( 5) C 14 0.00046 1.45180 152. RY*( 6) C 14 0.00019 2.22322 153. RY*( 7) C 14 0.00011 1.61785 154. RY*( 8) C 14 0.00003 2.00177 155. RY*( 9) C 14 0.00002 2.13131 156. RY*( 1) H 15 0.00177 0.63968 157. RY*( 2) H 15 0.00008 2.32178 158. RY*( 3) H 15 0.00005 2.40941 159. RY*( 4) H 15 0.00002 2.98516 160. RY*( 1) H 16 0.00203 0.68586 161. RY*( 2) H 16 0.00009 2.40547 162. RY*( 3) H 16 0.00003 2.47675 163. RY*( 4) H 16 0.00003 2.81897 164. RY*( 1) C 17 0.00328 1.05410 165. RY*( 2) C 17 0.00120 0.85259 166. RY*( 3) C 17 0.00064 0.78292 167. RY*( 4) C 17 0.00040 1.31135 168. RY*( 5) C 17 0.00021 1.87284 169. RY*( 6) C 17 0.00011 1.75584 170. RY*( 7) C 17 0.00008 2.22913 171. RY*( 8) C 17 0.00002 2.17205 172. RY*( 9) C 17 0.00002 2.16899 203. RY*( 1) C 23 0.00361 0.66745 204. RY*( 2) C 23 0.00291 1.08290 205. RY*( 3) C 23 0.00117 1.36704 206. RY*( 4) C 23 0.00111 1.63729 207. RY*( 5) C 23 0.00039 1.50403 208. RY*( 6) C 23 0.00018 2.19454 209. RY*( 7) C 23 0.00013 1.71571 210. RY*( 8) C 23 0.00006 1.78157 211. RY*( 9) C 23 0.00002 2.15079 212. RY*( 1) C 24 0.00323 1.03345 213. RY*( 2) C 24 0.00120 0.82161 214. RY*( 3) C 24 0.00077 0.64767 215. RY*( 4) C 24 0.00036 1.47961 216. RY*( 5) C 24 0.00019 1.83238 217. RY*( 6) C 24 0.00013 1.87925 218. RY*( 7) C 24 0.00009 2.23118 219. RY*( 8) C 24 0.00003 2.14274 220. RY*( 9) C 24 0.00002 2.10751 221. RY*( 1) H 25 0.00193 0.65800 222. RY*( 2) H 25 0.00007 2.31349 223. RY*( 3) H 25 0.00004 2.43472 224. RY*( 4) H 25 0.00001 2.97608 225. RY*( 1) H 26 0.00104 0.65961 226. RY*( 2) H 26 0.00008 2.32739 227. RY*( 3) H 26 0.00005 2.40088 228. RY*( 4) H 26 0.00001 2.98126 229. RY*( 1) H 27 0.00162 0.65419 230. RY*( 2) H 27 0.00007 2.31440 231. RY*( 3) H 27 0.00005 2.41825 232. RY*( 4) H 27 0.00001 2.98010 233. RY*( 1) H 28 0.00092 0.66946 234. RY*( 2) H 28 0.00008 2.32508 235. RY*( 3) H 28 0.00006 2.40495 236. RY*( 4) H 28 0.00001 2.96718 237. RY*( 1) H 29 0.00098 0.72244 238. RY*( 2) H 29 0.00008 2.37043 239. RY*( 3) H 29 0.00005 2.43730 240. RY*( 4) H 29 0.00002 2.92433 241. RY*( 1) H 30 0.00202 0.62506 242. RY*( 2) H 30 0.00007 2.32012 243. RY*( 3) H 30 0.00004 2.43832 244. RY*( 4) H 30 0.00001 2.95396 287. BD*( 1) O 11- C 14 0.02584 0.22443 288. BD*( 1) O 11- C 23 0.02526 0.23105 295. BD*( 1) C 14- H 15 0.01636 0.45186 296. BD*( 1) C 14- H 16 0.01881 0.46552 297. BD*( 1) C 14- C 17 0.01721 0.34455 298. BD*( 1) C 17- C 24 0.01181 0.34668 299. BD*( 1) C 17- H 27 0.01192 0.44209 300. BD*( 1) C 17- H 28 0.00895 0.45379 306. BD*( 1) C 23- C 24 0.01683 0.35834 307. BD*( 1) C 23- H 29 0.01376 0.47516 308. BD*( 1) C 23- H 30 0.02193 0.44154 309. BD*( 1) C 24- H 25 0.01315 0.44776 310. BD*( 1) C 24- H 26 0.00925 0.45268 ------------------------------- Total Lewis 39.71419 ( 99.3417%) Valence non-Lewis 0.21108 ( 0.5280%) Rydberg non-Lewis 0.05210 ( 0.1303%) ------------------------------- Total unit 6 39.97737 (100.0000%) Charge unit 6 0.02263 1\1\GINC-CX1-29-13-1\SP\RB3LYP\Gen\C10H22Cl2Mg2O2\BW1911\19-Nov-2013\0 \\# b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read\\JSMg2THFNB O\\0,1\Mg,0,-1.724941,1.332994,-0.24938\Mg,0,1.834619,1.303506,0.25066 7\Cl,0,0.290695,0.980814,-1.702575\Cl,0,-0.188998,1.071441,1.717885\C, 0,3.330468,2.762272,0.466466\H,0,3.879993,2.685288,1.41639\H,0,4.08699 2,2.736078,-0.332216\H,0,2.916329,3.77967,0.446283\C,0,-3.175603,2.821 559,-0.550075\O,0,-2.63816,-0.535038,-0.159423\O,0,2.682666,-0.588361, 0.255882\C,0,-2.426482,-1.599144,0.809292\C,0,-3.830317,-2.09322,1.134 84\C,0,2.135062,-1.810275,-0.330905\H,0,1.390708,-2.21691,0.359861\H,0 ,1.641599,-1.523061,-1.26195\C,0,3.334943,-2.746139,-0.542167\C,0,-3.9 15768,-0.728247,-0.846729\C,0,-4.528865,-1.992964,-0.231697\H,0,-3.673 109,2.759475,-1.529028\H,0,-3.975988,2.803671,0.205039\H,0,-2.744782,3 .83101,-0.500442\C,0,4.106358,-0.755245,0.505442\C,0,4.54102,-1.790906 ,-0.522893\H,0,4.677359,-1.31606,-1.500052\H,0,5.475155,-2.286848,-0.2 47146\H,0,3.410192,-3.467415,0.278085\H,0,3.251418,-3.308071,-1.475681 \H,0,4.57039,0.226373,0.400352\H,0,4.244785,-1.115167,1.532698\H,0,-1. 877879,-1.168973,1.64804\H,0,-1.819224,-2.384005,0.340312\H,0,-4.30439 3,-1.429034,1.865014\H,0,-3.8307,-3.107465,1.542497\H,0,-5.616319,-1.9 20114,-0.153369\H,0,-4.293848,-2.870583,-0.84288\H,0,-4.516694,0.16721 9,-0.670358\H,0,-3.717906,-0.82036,-1.918274\\Version=EM64L-G09RevB.01 \State=1-A\HF=-576.5811291\RMSD=4.167e-09\Dipole=-0.1621883,-4.1074394 ,0.0313559\Quadrupole=16.2706094,-6.5194376,-9.7511718,-0.1490898,-0.6 928469,-0.1717118\PG=C01 [X(C10H22Cl2Mg2O2)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 6 minutes 29.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 20:52:56 2013.