Gaussian 09 GINC-G15 ANNA Molecule Name AM64L-G09RevD.01 RB3LYP GenECP FOpt # opt freq=noraman b3lyp/genecp int=ultrafine scrf=(cpcm,solvent=acetonitrile) /opt/g09/g09 Output=P01_J109_Rh_formate_ACN_DD_CHins_TS_IRCforward_lastpointOPT_2.log -19.17280 -19.17239 -19.16924 -19.16915 -19.16818 -19.16808 -19.16579 -19.16576 -14.35277 -10.31699 -10.31693 -10.31448 -10.31442 -10.24917 -10.23763 -10.22222 -10.21108 -10.21091 -10.20600 -10.20574 -10.20565 -10.20530 -10.20012 -10.20010 -10.19746 -10.19733 -10.19641 -10.19627 -10.17005 -10.16129 -10.15974 -3.16092 -3.10783 -1.96407 -1.95885 -1.95244 -1.91625 -1.91518 -1.88967 -1.09095 -1.08649 -1.08448 -1.08353 -1.00891 -1.00410 -1.00352 -1.00132 -0.92223 -0.87951 -0.86413 -0.80283 -0.77305 -0.77232 -0.76037 -0.75993 -0.75365 -0.67856 -0.67416 -0.62526 -0.62045 -0.61744 -0.61427 -0.60973 -0.60500 -0.60297 -0.57875 -0.56998 -0.53220 -0.51824 -0.51429 -0.50998 -0.50675 -0.50493 -0.50214 -0.50054 -0.49414 -0.48485 -0.48102 -0.47479 -0.47096 -0.46764 -0.45862 -0.45745 -0.45744 -0.45104 -0.44976 -0.44404 -0.44075 -0.43239 -0.43201 -0.42922 -0.42728 -0.42384 -0.40587 -0.39285 -0.39192 -0.38089 -0.37721 -0.37532 -0.36850 -0.36327 -0.36047 -0.36038 -0.35586 -0.35200 -0.34410 -0.34409 -0.34341 -0.33539 -0.33292 -0.33113 -0.33041 -0.32817 -0.32382 -0.32307 -0.32198 -0.32054 -0.31423 -0.31122 -0.30136 -0.29689 -0.27318 -0.27071 -0.27010 -0.26771 -0.26327 -0.26175 -0.22177 -0.21927 -0.21717 -0.20694 -0.11504 -0.07659 -0.06133 -0.04187 -0.02198 -0.01134 -0.00710 -0.00187 0.00258 0.00640 0.01481 0.01917 0.02076 0.02098 0.02442 0.03647 0.03767 0.05355 0.05559 0.05766 0.08727 0.09834 0.10641 0.11659 0.12046 0.13648 0.13926 0.14165 0.14595 0.14717 0.15011 0.15220 0.15301 0.15760 0.16129 0.16352 0.16638 0.17007 0.17189 0.17195 0.17840 0.18562 0.18783 0.19144 0.19376 0.19619 0.19699 0.19946 0.22127 0.22296 0.22937 0.23446 0.24527 0.25441 0.26001 0.26823 0.27121 0.28392 0.29278 0.29503 0.30155 0.30601 0.30649 0.31780 0.32399 0.32810 0.33881 0.34133 0.34749 0.35315 0.35654 0.36183 0.36876 0.37280 0.37714 0.40574 0.41386 0.42401 0.45032 0.45601 0.46926 0.48615 0.50965 0.51364 0.51982 0.52049 0.52501 0.53099 0.53697 0.53954 0.54034 0.54212 0.54820 0.55058 0.55594 0.56005 0.56670 0.57009 0.57250 0.57472 0.57848 0.57990 0.58384 0.58890 0.58986 0.59284 0.60092 0.60157 0.60279 0.60843 0.60940 0.61039 0.61352 0.61616 0.62772 0.63168 0.63483 0.64078 0.64133 0.64580 0.64727 0.65679 0.67263 0.67862 0.68228 0.68652 0.69330 0.70479 0.70569 0.72655 0.74350 0.74855 0.76314 0.77028 0.77894 0.78549 0.78913 0.79225 0.80052 0.80238 0.80622 0.80950 0.82601 0.82923 0.83178 0.83254 0.83374 0.83584 0.83815 0.83873 0.84040 0.84236 0.84385 0.84658 0.86491 0.86957 0.87324 0.88363 0.88598 0.89275 0.89972 0.90160 0.90335 0.91008 0.91432 0.91890 0.92023 0.92957 0.93842 0.94121 0.94706 0.95185 0.96284 0.96544 0.96739 0.97437 0.98604 0.98804 0.99436 0.99808 1.00291 1.01852 1.02198 1.02668 1.03106 1.05006 1.05368 1.05831 1.06521 1.07096 1.08007 1.08959 1.09570 1.10251 1.10903 1.12471 1.12670 1.12930 1.14189 1.14812 1.15068 1.15774 1.16837 1.17985 1.21475 1.22467 1.23373 1.24385 1.24986 1.25482 1.26894 1.26987 1.28226 1.28737 1.31584 1.32154 1.32802 1.33607 1.33840 1.34672 1.37025 1.38424 1.39515 1.39923 1.41123 1.41462 1.42011 1.42590 1.42947 1.44118 1.44204 1.44366 1.45016 1.45596 1.46205 1.46868 1.47607 1.48031 1.48479 1.48549 1.49142 1.49301 1.49497 1.49665 1.50332 1.50623 1.51183 1.51567 1.51740 1.53570 1.53724 1.55894 1.58027 1.58196 1.60217 1.63321 1.66010 1.67740 1.67956 1.70396 1.70474 1.71537 1.72853 1.73088 1.74474 1.74584 1.74882 1.76011 1.77278 1.78070 1.78793 1.79809 1.80179 1.80604 1.81240 1.82489 1.83499 1.86296 1.87811 1.88002 1.88413 1.88782 1.89183 1.89926 1.90134 1.90758 1.91259 1.91543 1.91794 1.91998 1.92790 1.92908 1.93860 1.94475 1.95469 1.96891 1.97165 1.97282 1.97521 1.97994 2.02116 2.02776 2.04122 2.04190 2.04943 2.05850 2.07696 2.10099 2.11172 2.12133 2.12402 2.12779 2.13792 2.13858 2.14249 2.14281 2.16074 2.16269 2.16397 2.19235 2.19401 2.19934 2.20769 2.20810 2.21562 2.21699 2.22252 2.23093 2.23585 2.24018 2.25061 2.26039 2.27717 2.28203 2.28873 2.29888 2.30408 2.33094 2.33672 2.34176 2.34241 2.34740 2.35531 2.35658 2.38970 2.41787 2.42967 2.44764 2.51179 2.51563 2.52009 2.53999 2.56173 2.57502 2.57876 2.58516 2.58628 2.62195 2.62718 2.62824 2.65934 2.66112 2.66351 2.66720 2.67922 2.70250 2.70438 2.72446 2.73580 2.74047 2.74137 2.74321 2.74565 2.75757 2.81469 2.86812 2.87579 2.87894 2.88172 2.88477 2.88895 2.89725 2.90133 2.91870 2.93716 2.96798 3.03615 3.03936 3.04690 3.05898 3.07259 3.14463 3.25460 3.38451 3.39751 6.14056 12.14840 1-A. -3.1351 0.6410 0.5112 3.2406 -140.2722 -189.8916 -207.0343 -11.3447 -13.8215 -7.4265 38.7938 -10.8255 -27.9683 -11.3447 -13.8215 -7.4265 607.1702 54.5539 33.8752 23.1985 -35.5627 -19.6102 44.5095 -9.9007 -3.7878 49.1797 -8805.5434 -4224.2398 -3514.1272 -834.3111 -772.2286 -119.8943 -135.5437 -138.5284 -70.6510 -2867.0767 -2707.0792 -1268.0156 -118.2717 24.1941 33.9045 PT59131.800S 2020-01-31T15:28:46.000+01:00 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Rh Rh O C O H O C O H O C O H O C O H C H C C C H H H H H H H C C C C H C H C H H H C C C C H C H C H H H N C C H H H 0.480583 0.365246 -0.472070 0.434142 -0.460659 0.165972 -0.468928 0.437242 -0.466044 0.169388 -0.471898 0.434322 -0.461216 0.166039 -0.468837 0.437593 -0.465378 0.169463 -0.116326 0.138153 -0.244910 -0.441241 -0.463764 0.133371 0.141822 0.142084 0.140555 0.165144 0.146161 0.141945 0.063590 -0.137792 -0.154553 -0.152614 0.199391 -0.142621 0.173915 -0.117571 0.162268 0.163174 0.166438 0.064020 -0.138035 -0.155555 -0.152297 0.197763 -0.141388 0.173584 -0.118933 0.162282 0.162934 0.166125 -0.290083 0.254021 -0.512884 0.232317 0.232250 0.232300 0.00000 -19.17282 -19.17241 -19.16940 -19.16904 -19.16817 -19.16807 -19.16573 -19.16561 -14.35290 -10.31703 -10.31693 -10.31441 -10.31418 -10.24935 -10.23771 -10.22396 -10.21109 -10.21079 -10.20609 -10.20560 -10.20553 -10.20530 -10.20019 -10.20000 -10.19743 -10.19735 -10.19647 -10.19630 -10.17005 -10.16132 -10.15981 -3.16100 -3.10781 -1.96414 -1.95891 -1.95252 -1.91624 -1.91515 -1.88966 -1.09099 -1.08649 -1.08461 -1.08366 -1.00892 -1.00406 -1.00360 -1.00141 -0.92187 -0.87965 -0.86426 -0.80293 -0.77246 -0.77206 -0.76043 -0.75985 -0.75375 -0.67860 -0.67409 -0.62530 -0.62052 -0.61746 -0.61435 -0.60968 -0.60502 -0.60306 -0.57875 -0.57004 -0.53222 -0.51817 -0.51350 -0.50988 -0.50677 -0.50494 -0.50216 -0.50061 -0.49420 -0.48484 -0.48105 -0.47466 -0.47101 -0.46772 -0.45869 -0.45669 -0.45648 -0.45110 -0.44984 -0.44404 -0.44084 -0.43229 -0.43201 -0.42906 -0.42724 -0.42388 -0.40580 -0.39285 -0.39193 -0.38100 -0.37718 -0.37537 -0.36854 -0.36329 -0.36046 -0.36025 -0.35584 -0.35212 -0.34374 -0.34369 -0.34342 -0.33534 -0.33288 -0.33125 -0.33025 -0.32817 -0.32382 -0.32313 -0.32202 -0.32054 -0.31421 -0.31121 -0.30136 -0.29695 -0.27326 -0.27077 -0.27010 -0.26776 -0.26335 -0.26174 -0.22176 -0.21925 -0.21716 -0.20697 -0.11504 -0.07672 -0.06134 -0.04179 -0.02200 -0.01124 -0.00707 -0.00191 0.00269 0.00641 0.01490 0.01900 0.02036 0.02051 0.02434 0.03639 0.03762 0.05349 0.05560 0.05764 0.08724 0.09823 0.10634 0.11651 0.11967 0.13641 0.13916 0.14162 0.14605 0.14708 0.15006 0.15216 0.15307 0.15763 0.16115 0.16355 0.16629 0.16941 0.17039 0.17113 0.17822 0.18548 0.18780 0.19142 0.19370 0.19612 0.19698 0.19934 0.22112 0.22291 0.22945 0.23450 0.24544 0.25432 0.26001 0.26841 0.27133 0.28400 0.29285 0.29529 0.30156 0.30604 0.30651 0.31785 0.32406 0.32813 0.33887 0.34131 0.34747 0.35321 0.35653 0.36190 0.36869 0.37282 0.37733 0.40572 0.41378 0.42405 0.45039 0.45612 0.46929 0.48610 0.50974 0.51380 0.51984 0.52079 0.52509 0.53103 0.53713 0.53990 0.54084 0.54247 0.54821 0.55068 0.55598 0.55992 0.56679 0.57007 0.57261 0.57481 0.57863 0.57984 0.58408 0.58893 0.59004 0.59290 0.60083 0.60157 0.60294 0.60840 0.60940 0.61036 0.61365 0.61631 0.62777 0.63204 0.63519 0.64115 0.64149 0.64619 0.64722 0.65684 0.67271 0.67863 0.68231 0.68652 0.69331 0.70492 0.70571 0.72654 0.74383 0.74858 0.76316 0.77025 0.77876 0.78462 0.78860 0.79221 0.80047 0.80233 0.80602 0.80943 0.82585 0.82902 0.83075 0.83198 0.83362 0.83547 0.83602 0.83814 0.83968 0.84167 0.84330 0.84696 0.86476 0.86932 0.87294 0.88328 0.88556 0.89234 0.89943 0.90104 0.90319 0.90868 0.91356 0.91810 0.92005 0.92936 0.93808 0.94102 0.94700 0.95186 0.96261 0.96523 0.96703 0.97416 0.98598 0.98815 0.99440 0.99835 1.00280 1.01860 1.02208 1.02653 1.03104 1.04923 1.05347 1.05808 1.06495 1.07115 1.08012 1.08955 1.09594 1.10243 1.10914 1.12465 1.12670 1.12938 1.14218 1.14814 1.15085 1.15780 1.16836 1.17993 1.21466 1.22478 1.23351 1.24364 1.24998 1.25477 1.26882 1.26981 1.28243 1.28733 1.31562 1.32152 1.32767 1.33593 1.33833 1.34647 1.37024 1.38441 1.39429 1.39913 1.41067 1.41395 1.41959 1.42584 1.42929 1.44140 1.44187 1.44420 1.45033 1.45600 1.46194 1.46900 1.47667 1.48030 1.48438 1.48593 1.49161 1.49328 1.49475 1.49664 1.50342 1.50638 1.51201 1.51530 1.51718 1.53570 1.53725 1.55890 1.58038 1.58195 1.60220 1.63299 1.65996 1.67735 1.67961 1.70399 1.70488 1.71542 1.72851 1.73085 1.74496 1.74645 1.74875 1.76035 1.77292 1.78081 1.78832 1.79806 1.80204 1.80608 1.81270 1.82490 1.83489 1.86318 1.87771 1.87992 1.88438 1.88783 1.89217 1.89955 1.90139 1.90748 1.91247 1.91546 1.91765 1.91993 1.92801 1.92915 1.93834 1.94410 1.95491 1.96856 1.97183 1.97290 1.97530 1.97959 2.02147 2.02801 2.04079 2.04200 2.04945 2.05888 2.07694 2.10135 2.11179 2.12131 2.12425 2.12830 2.13811 2.13850 2.14237 2.14323 2.16042 2.16217 2.16400 2.19168 2.19258 2.19942 2.20751 2.20772 2.21056 2.21475 2.21941 2.23077 2.23563 2.24005 2.25044 2.25951 2.27711 2.28265 2.28865 2.29898 2.30426 2.33113 2.33695 2.34187 2.34265 2.34752 2.35551 2.35676 2.39063 2.41794 2.42959 2.44743 2.51218 2.51539 2.52076 2.54015 2.56201 2.57512 2.57850 2.58518 2.58614 2.62219 2.62761 2.62849 2.65936 2.66089 2.66395 2.66751 2.67984 2.70246 2.70487 2.72434 2.73614 2.73977 2.73992 2.74301 2.74569 2.75839 2.81465 2.86830 2.87595 2.87916 2.88196 2.88494 2.88885 2.89814 2.90154 2.91904 2.93681 2.96644 3.03625 3.03943 3.04710 3.05953 3.07267 3.14487 3.25284 3.38504 3.39795 6.14378 12.15738 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Rh Rh O C O H O C O H O C O H O C O H C H C C C H H H H H H H C C C C H C H C H H H C C C C H C H C H H H N C C H H H 0.480367 0.365484 -0.472297 0.434185 -0.460491 0.166141 -0.468967 0.437260 -0.465964 0.169389 -0.472090 0.434396 -0.460444 0.165704 -0.469088 0.437538 -0.465397 0.169661 -0.116519 0.138179 -0.244616 -0.441318 -0.463630 0.133501 0.142211 0.141541 0.140618 0.164840 0.146219 0.141734 0.063849 -0.138145 -0.154797 -0.152478 0.199308 -0.142216 0.173999 -0.117686 0.162403 0.163130 0.166301 0.065430 -0.139056 -0.156071 -0.151884 0.197714 -0.141372 0.173471 -0.119271 0.162454 0.162925 0.166070 -0.290757 0.256652 -0.513625 0.231788 0.231773 0.231947 0.00000 -3.1437 0.5924 0.5236 3.2416 -140.4056 -189.8469 -207.0557 -11.6676 -13.6865 -7.4135 38.6971 -10.7441 -27.9529 -11.6676 -13.6865 -7.4135 606.1280 54.7109 33.9100 23.8782 -37.1751 -18.9636 44.3566 -9.8345 -3.9059 49.3738 -8819.0973 -4232.4083 -3508.1253 -848.8360 -764.4359 -121.1442 -135.4122 -137.6810 -70.8533 -2866.2672 -2707.4397 -1268.3113 -117.8352 23.6511 33.5965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1729.1011648 1.448E-9 2.172E-6 28.825052,-8.0271826,-20.7978694,8.4494326,10.3036261,-5.4997905 C01 [X(C22H25N1O8Rh2)] -1.2332346 -0.2527625 -0.2017519 612.0483 AuxInfo=1/0/N:38,49,34,36,45,47,32,33,43,44,19,31,42;22,23,21;55,54,53;4,3,5;8,7,9;12,11,13;16,15,17;1;2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3;;2.2,3.1;4*1.3,2-1,3-1;;/rA:58RhRhOC3OHOC3OHOC3OHOC3OHC3HCCCHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHN1C2CHHH/rB:s1;s2;s3;s1s4;s4;s2;s7;s1s8;s8;s2;s11;s1s12;s12;s2;s15;s1s16;s16;s1;;s20;s21;s21;s21;s22;s22;s23;s23;s23;s22;s19;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s19;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;;s53;s54;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G15 ANNA Molecule Name AM64L-G09RevD.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,72=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3 4/5=101/1 5/5=2,53=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Molecule Name Redundant internal coordinates found in file. Structure from the checkpoint file: "/opt/net_scratch/Gau-2574.chk" PT60950.200S 2020-01-31T17:36:33.000+01:00 -19.17280 -19.17239 -19.16924 -19.16915 -19.16818 -19.16808 -19.16579 -19.16576 -14.35277 -10.31699 -10.31693 -10.31448 -10.31442 -10.24917 -10.23763 -10.22222 -10.21108 -10.21091 -10.20600 -10.20574 -10.20565 -10.20530 -10.20012 -10.20010 -10.19746 -10.19733 -10.19641 -10.19627 -10.17005 -10.16129 -10.15974 -3.16092 -3.10783 -1.96407 -1.95885 -1.95244 -1.91625 -1.91518 -1.88967 -1.09095 -1.08649 -1.08448 -1.08353 -1.00891 -1.00410 -1.00352 -1.00132 -0.92223 -0.87951 -0.86413 -0.80283 -0.77305 -0.77232 -0.76037 -0.75993 -0.75365 -0.67856 -0.67416 -0.62526 -0.62045 -0.61744 -0.61427 -0.60973 -0.60500 -0.60297 -0.57875 -0.56998 -0.53220 -0.51824 -0.51429 -0.50998 -0.50675 -0.50493 -0.50214 -0.50054 -0.49414 -0.48485 -0.48102 -0.47479 -0.47096 -0.46764 -0.45862 -0.45745 -0.45744 -0.45104 -0.44976 -0.44404 -0.44075 -0.43239 -0.43201 -0.42922 -0.42728 -0.42384 -0.40587 -0.39285 -0.39192 -0.38089 -0.37721 -0.37532 -0.36850 -0.36327 -0.36047 -0.36038 -0.35586 -0.35200 -0.34410 -0.34409 -0.34341 -0.33539 -0.33292 -0.33113 -0.33041 -0.32817 -0.32382 -0.32307 -0.32198 -0.32054 -0.31423 -0.31122 -0.30136 -0.29689 -0.27318 -0.27071 -0.27010 -0.26771 -0.26327 -0.26175 -0.22177 -0.21927 -0.21717 -0.20694 -0.11504 -0.07659 -0.06133 -0.04187 -0.02198 -0.01134 -0.00710 -0.00187 0.00258 0.00640 0.01481 0.01917 0.02076 0.02098 0.02442 0.03647 0.03767 0.05355 0.05559 0.05766 0.08727 0.09834 0.10641 0.11659 0.12046 0.13648 0.13926 0.14165 0.14595 0.14717 0.15011 0.15220 0.15301 0.15760 0.16129 0.16352 0.16638 0.17007 0.17189 0.17195 0.17840 0.18562 0.18783 0.19144 0.19376 0.19619 0.19699 0.19946 0.22127 0.22296 0.22937 0.23446 0.24527 0.25441 0.26001 0.26823 0.27121 0.28392 0.29278 0.29503 0.30155 0.30601 0.30649 0.31780 0.32399 0.32810 0.33881 0.34133 0.34749 0.35315 0.35654 0.36183 0.36876 0.37280 0.37714 0.40574 0.41386 0.42401 0.45032 0.45601 0.46926 0.48615 0.50965 0.51364 0.51982 0.52049 0.52501 0.53099 0.53697 0.53954 0.54034 0.54212 0.54820 0.55058 0.55594 0.56005 0.56670 0.57009 0.57250 0.57472 0.57848 0.57990 0.58384 0.58890 0.58986 0.59284 0.60092 0.60157 0.60279 0.60843 0.60940 0.61039 0.61352 0.61616 0.62772 0.63168 0.63483 0.64078 0.64133 0.64580 0.64727 0.65679 0.67263 0.67862 0.68228 0.68652 0.69330 0.70479 0.70569 0.72655 0.74350 0.74855 0.76314 0.77028 0.77894 0.78549 0.78913 0.79225 0.80052 0.80238 0.80622 0.80950 0.82601 0.82923 0.83178 0.83254 0.83374 0.83584 0.83815 0.83873 0.84040 0.84236 0.84385 0.84658 0.86491 0.86957 0.87324 0.88363 0.88598 0.89275 0.89972 0.90160 0.90335 0.91008 0.91432 0.91890 0.92023 0.92957 0.93842 0.94121 0.94706 0.95185 0.96284 0.96544 0.96739 0.97437 0.98604 0.98804 0.99436 0.99808 1.00291 1.01852 1.02198 1.02668 1.03106 1.05006 1.05368 1.05831 1.06521 1.07096 1.08007 1.08959 1.09570 1.10251 1.10903 1.12471 1.12670 1.12930 1.14189 1.14812 1.15068 1.15774 1.16837 1.17985 1.21475 1.22467 1.23373 1.24385 1.24986 1.25482 1.26894 1.26987 1.28226 1.28737 1.31584 1.32154 1.32802 1.33607 1.33840 1.34672 1.37025 1.38424 1.39515 1.39923 1.41123 1.41462 1.42011 1.42590 1.42947 1.44118 1.44204 1.44366 1.45016 1.45596 1.46205 1.46868 1.47607 1.48031 1.48479 1.48549 1.49142 1.49301 1.49497 1.49665 1.50332 1.50623 1.51183 1.51567 1.51740 1.53570 1.53724 1.55894 1.58027 1.58196 1.60217 1.63321 1.66010 1.67740 1.67956 1.70396 1.70474 1.71537 1.72853 1.73088 1.74474 1.74584 1.74882 1.76011 1.77278 1.78070 1.78793 1.79809 1.80179 1.80604 1.81240 1.82489 1.83499 1.86296 1.87811 1.88002 1.88413 1.88782 1.89183 1.89926 1.90134 1.90758 1.91259 1.91543 1.91794 1.91998 1.92790 1.92908 1.93860 1.94475 1.95469 1.96891 1.97165 1.97282 1.97521 1.97994 2.02116 2.02776 2.04122 2.04190 2.04943 2.05850 2.07696 2.10099 2.11172 2.12133 2.12402 2.12779 2.13792 2.13858 2.14249 2.14281 2.16074 2.16269 2.16397 2.19235 2.19401 2.19934 2.20769 2.20810 2.21562 2.21699 2.22252 2.23093 2.23585 2.24018 2.25061 2.26039 2.27717 2.28203 2.28873 2.29888 2.30408 2.33094 2.33672 2.34176 2.34241 2.34740 2.35531 2.35658 2.38970 2.41787 2.42967 2.44764 2.51179 2.51563 2.52009 2.53999 2.56173 2.57502 2.57876 2.58516 2.58628 2.62195 2.62718 2.62824 2.65934 2.66112 2.66351 2.66720 2.67922 2.70250 2.70438 2.72446 2.73580 2.74047 2.74137 2.74321 2.74565 2.75757 2.81469 2.86812 2.87579 2.87894 2.88172 2.88477 2.88895 2.89725 2.90133 2.91870 2.93716 2.96798 3.03615 3.03936 3.04690 3.05898 3.07259 3.14463 3.25460 3.38451 3.39751 6.14056 12.14840 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Rh Rh O C O H O C O H O C O H O C O H C H C C C H H H H H H H C C C C H C H C H H H C C C C H C H C H H H N C C H H H 0.480583 0.365246 -0.472070 0.434142 -0.460659 0.165972 -0.468928 0.437242 -0.466044 0.169388 -0.471897 0.434322 -0.461216 0.166039 -0.468837 0.437593 -0.465378 0.169463 -0.116326 0.138152 -0.244910 -0.441241 -0.463764 0.133371 0.141822 0.142084 0.140555 0.165144 0.146161 0.141945 0.063590 -0.137792 -0.154553 -0.152615 0.199391 -0.142621 0.173915 -0.117571 0.162268 0.163174 0.166438 0.064021 -0.138035 -0.155555 -0.152297 0.197763 -0.141388 0.173584 -0.118933 0.162282 0.162934 0.166125 -0.290083 0.254021 -0.512884 0.232317 0.232250 0.232300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 11 12 13 15 16 17 19 21 22 23 31 32 33 34 36 38 42 43 44 45 47 49 53 54 55 Rh Rh O C O O C O O C O O C O C C C C C C C C C C C C C C C C N C C 0.480583 0.365246 -0.472070 0.600113 -0.460659 -0.468928 0.606630 -0.466044 -0.471897 0.600360 -0.461216 -0.468837 0.607056 -0.465378 -0.116326 0.026613 -0.015389 -0.011904 0.063590 0.061599 0.019361 0.009654 0.020553 0.048866 0.064021 0.059728 0.018028 0.009985 0.021546 0.047192 -0.290083 0.254021 0.183983 0.00000 651.926 -36.830 506.465 -53.951 -89.388 384.390 806.569 -53.678 576.446 -70.190 -87.217 436.748 -3.1351 0.6410 0.5112 3.2406 -140.2722 -189.8916 -207.0343 -11.3448 -13.8215 -7.4265 38.7938 -10.8255 -27.9683 -11.3448 -13.8215 -7.4265 607.1703 54.5539 33.8752 23.1985 -35.5628 -19.6102 44.5095 -9.9007 -3.7878 49.1797 -8805.5434 -4224.2399 -3514.1273 -834.3112 -772.2285 -119.8942 -135.5437 -138.5283 -70.6510 -2867.0768 -2707.0793 -1268.0156 -118.2717 24.1941 33.9045 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1729.1011648 6.598E-10 2.177E-6 0.4398224 0.4781223 C01 [X(C22H25N1O8Rh2)] -1.2332333 -0.2527627 -0.2017515 0.9177041 -0.1829542 -0.0076214 -0.0942123 1.5463445 -0.1644169 -0.1158078 0.4442311 1.1380842 -0.1560334 -0.2404375 -0.2505114 -0.2633446 1.3329695 0.0103035 -0.2288116 -0.1387854 1.5055486 -1.0119876 -0.0612697 -0.2437521 -0.1404629 -0.5249517 0.374811 -0.1270345 0.3819646 -1.0250849 1.9248943 0.3932327 0.0862689 0.4000383 0.6050793 -0.3277374 0.0775425 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