Gaussian 09 RwB97XD GenECP SP # sp wb97xd/genecp scrf=(smd,solvent=dichloroethane) g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6295.inp" -scrdir="/scratch/" PT7357.900S 2019-06-27T22:03:48.000+02:00 -19.34520 -19.33851 -19.27465 -19.26382 -14.72492 -10.43344 -10.38252 -10.36761 -10.36742 -10.36510 -10.36435 -10.36430 -10.33791 -10.33386 -10.33014 -10.32938 -10.32756 -10.29113 -3.30071 -2.12058 -2.08579 -2.08416 -1.39364 -1.21485 -1.21027 -1.11491 -1.05829 -1.02244 -0.94292 -0.89339 -0.88264 -0.87463 -0.85158 -0.82996 -0.74990 -0.73705 -0.69799 -0.69484 -0.69367 -0.68200 -0.67672 -0.66856 -0.66139 -0.63572 -0.60369 -0.58469 -0.58021 -0.56966 -0.56155 -0.55500 -0.54854 -0.54738 -0.52878 -0.52175 -0.52134 -0.50972 -0.49614 -0.49081 -0.48325 -0.47792 -0.47056 -0.46280 -0.45768 -0.44670 -0.43188 -0.42637 -0.41334 -0.41053 -0.38864 -0.38428 -0.37356 -0.35871 -0.35233 -0.07822 -0.05507 -0.04260 0.01634 0.03305 0.03867 0.04120 0.04410 0.04863 0.05614 0.05745 0.06206 0.06600 0.07308 0.07444 0.07492 0.07700 0.07872 0.08167 0.08599 0.09273 0.09652 0.10686 0.10905 0.11488 0.12406 0.13122 0.13586 0.13982 0.14687 0.14866 0.15246 0.15330 0.15537 0.15919 0.16333 0.16377 0.16479 0.17011 0.17034 0.17615 0.17947 0.18215 0.18425 0.18588 0.18708 0.19062 0.19452 0.19768 0.20022 0.20480 0.20738 0.21090 0.21567 0.21983 0.22169 0.22725 0.22749 0.23056 0.23154 0.23393 0.23917 0.24450 0.24621 0.24872 0.25377 0.25664 0.25958 0.26286 0.26841 0.27136 0.27443 0.27690 0.28029 0.28944 0.29103 0.29336 0.29652 0.30130 0.30525 0.30758 0.30991 0.31634 0.31785 0.32084 0.32640 0.32952 0.33496 0.33858 0.34102 0.34442 0.35030 0.35405 0.36290 0.36981 0.37394 0.37648 0.37912 0.38406 0.39117 0.39529 0.39952 0.40237 0.40821 0.40989 0.41831 0.41912 0.43024 0.43269 0.43512 0.43702 0.44894 0.45109 0.45634 0.46411 0.46686 0.47330 0.47505 0.47976 0.49298 0.50220 0.50932 0.52638 0.53091 0.54042 0.55007 0.55441 0.56425 0.57223 0.57668 0.58902 0.59836 0.60171 0.61116 0.61920 0.62521 0.63209 0.63865 0.64757 0.65267 0.65963 0.66225 0.66672 0.67270 0.68283 0.68467 0.69300 0.70676 0.71175 0.71615 0.71845 0.73045 0.73641 0.74721 0.74980 0.75633 0.75921 0.76390 0.76800 0.77406 0.77929 0.78855 0.79883 0.80223 0.81567 0.82081 0.82325 0.83072 0.83217 0.83742 0.84484 0.84620 0.86370 0.86553 0.88003 0.89330 0.89995 0.90772 0.91369 0.92892 0.93096 0.93839 0.94946 0.95470 0.96359 0.98271 0.99427 0.99971 1.01208 1.02338 1.02928 1.03697 1.04149 1.06523 1.07573 1.08196 1.08578 1.09650 1.10455 1.10696 1.11887 1.12731 1.12910 1.15194 1.16258 1.17919 1.18291 1.20023 1.20631 1.21891 1.22887 1.23572 1.25114 1.26200 1.27336 1.29878 1.30029 1.32844 1.34276 1.34854 1.35609 1.37635 1.38222 1.39636 1.40967 1.42831 1.45556 1.46558 1.47786 1.50210 1.50810 1.52748 1.53682 1.54610 1.57872 1.58182 1.58610 1.59280 1.59454 1.60247 1.61126 1.62853 1.63511 1.64810 1.65741 1.66444 1.66566 1.67798 1.69797 1.70663 1.71022 1.71546 1.72176 1.72847 1.74270 1.75897 1.77682 1.78233 1.79407 1.81548 1.82295 1.82586 1.83490 1.86586 1.87053 1.87409 1.88322 1.89624 1.89863 1.91212 1.92260 1.92853 1.93505 1.94403 1.94719 1.95433 1.96856 1.97915 1.98577 1.98982 2.00400 2.01195 2.02640 2.03883 2.05434 2.06116 2.06621 2.07975 2.09146 2.09299 2.10131 2.10783 2.13187 2.14774 2.16612 2.17986 2.19332 2.19618 2.24491 2.26378 2.26700 2.27349 2.30335 2.31796 2.34875 2.38017 2.38656 2.41369 2.42834 2.43842 2.45361 2.46573 2.47522 2.48407 2.48851 2.49606 2.50361 2.51682 2.53702 2.54376 2.54472 2.56887 2.57503 2.57881 2.58915 2.59264 2.60459 2.61683 2.62799 2.64448 2.65589 2.65796 2.66390 2.67113 2.67406 2.69004 2.71958 2.73779 2.76295 2.78228 2.78814 2.79931 2.80853 2.81875 2.82924 2.83151 2.83413 2.86308 2.88288 2.88724 2.89898 2.91364 2.91936 2.92891 2.94023 2.94717 2.95135 2.96465 2.96918 2.99596 3.00476 3.01242 3.02024 3.04185 3.05965 3.07675 3.09353 3.11833 3.13732 3.14416 3.16813 3.18270 3.19010 3.23198 3.24689 3.26051 3.27326 3.28517 3.31331 3.33469 3.35184 3.35628 3.35910 3.36438 3.37994 3.39034 3.40032 3.41712 3.45778 3.47084 3.50290 3.50598 3.52817 3.60103 3.62724 3.66639 3.68742 3.71288 3.73858 3.74234 3.80909 3.86853 3.89646 3.92561 3.95192 3.96676 4.08864 4.11365 4.14850 4.15442 4.21259 4.22341 4.23123 4.24771 4.26541 4.34223 4.63362 4.67098 4.82385 4.88220 5.10309 5.14992 5.19070 5.19907 5.21312 5.35102 5.37525 5.45754 5.72366 5.83288 6.04351 6.32959 20.53255 20.61989 20.80321 23.71905 23.86156 23.97612 24.04279 24.07276 24.09395 24.10051 24.11257 24.14358 24.15595 24.17790 24.19491 24.28258 35.51753 39.92608 50.01362 50.06681 50.09862 50.13390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.234832 0.399936 -0.170265 0.005265 -0.918510 -0.017494 0.433235 -0.332243 -0.500107 0.580041 0.302558 0.306493 0.297725 0.233118 -0.181728 0.326462 -0.302255 0.345623 -0.266747 0.318063 0.058320 0.305279 -0.282534 0.331774 -0.966260 0.223334 0.199205 0.210761 -0.007932 0.131288 -0.150216 0.322642 1.00000 0.0674 -8.7217 -3.6433 9.4523 -81.2980 -103.7111 -111.0519 2.7538 4.5146 -1.1537 17.3890 -5.0241 -12.3649 2.7538 4.5146 -1.1537 -10.7865 -21.1687 -22.6186 57.5998 -21.4897 -20.3761 16.7553 -40.4350 12.8415 -9.3633 -2252.8998 -1853.1085 -1056.8633 30.5394 38.2520 89.2522 -5.8445 58.0551 -9.5738 -736.0048 -571.7016 -494.1648 -5.3157 -13.8975 13.8937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-KIMIK6002 CGARCIA 2019-06-27T00:00:00.000+02:00 0 Opt freq 1 1 Version=EM64L-G09RevD.01 State=1-A HF=-968.0826384 RMSD=7.169e-09 Dipole=0.0265193,-3.4313757,-1.4333984 Quadrupole=12.9282707,-3.7352778,-9.1929929,2.0473812,3.3565257,-0.8577119 PG=C01 [X(C13H13N1O4Rh1)] 0 0.411267 2.434198 -1.041389 0 1.560619 2.291052 -0.559236 0 1.972707 1.208407 -0.022154 0 -2.005282 0.433012 0.419395 0 -1.152713 0.352683 -0.690659 0 -3.364415 0.170427 0.387001 0 -1.742486 -0.035175 -1.897912 0 -3.909963 -0.223401 -0.832531 0 -3.10453 -0.327161 -1.966025 0 -0.265798 1.252246 -0.838415 0 -1.131871 -0.080943 -2.793881 0 -4.968954 -0.447559 -0.895487 0 -3.544893 -0.628739 -2.910488 0 0.774944 -0.481198 0.118092 0 0.504882 -2.528278 0.801203 0 -0.220804 -2.805426 1.553628 0 1.860028 -2.090229 1.052581 0 2.328262 -1.996133 2.022903 0 2.460384 -1.795497 -0.19692 0 3.452844 -1.390226 -0.341795 0 0.280828 -2.481512 -0.590518 0 -0.651687 -2.70305 -1.091399 0 1.475039 -1.974048 -1.219681 0 1.616867 -1.804912 -2.278098 0 2.545553 3.424523 -0.613754 0 3.344169 3.16349 -1.31415 0 2.060023 4.343108 -0.941164 0 2.998654 3.564406 0.37022 0 -0.154884 0.623435 1.793163 0 -2.055791 1.243643 2.585801 0 -1.393349 0.794648 1.682949 0 -3.9699 0.249261 1.282297