Gaussian 09 GINC-G7 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_J129_Rh_formate_ACN_AAdiazo_intopt_6.log -19.19987 -19.19981 -19.17863 -19.17858 -19.17853 -19.17851 -19.17757 -19.17739 -19.17732 -19.17725 -19.14601 -19.14267 -14.52000 -14.46492 -14.37710 -10.33788 -10.33694 -10.32346 -10.32341 -10.32333 -10.32331 -10.27024 -10.26494 -10.23456 -10.23335 -10.22893 -3.16484 -3.14050 -1.96532 -1.96529 -1.96160 -1.94455 -1.94454 -1.92586 -1.16053 -1.11655 -1.11202 -1.09968 -1.09382 -1.09369 -1.09365 -1.02751 -1.02466 -1.01649 -1.01177 -1.01031 -1.01026 -0.94377 -0.89691 -0.78281 -0.74749 -0.74055 -0.64539 -0.63026 -0.62298 -0.61877 -0.61227 -0.61223 -0.55468 -0.55134 -0.53124 -0.52983 -0.52268 -0.51650 -0.51173 -0.51133 -0.51079 -0.50184 -0.49538 -0.49170 -0.49111 -0.48749 -0.48602 -0.48286 -0.47806 -0.47704 -0.47250 -0.46579 -0.46578 -0.45774 -0.44917 -0.44910 -0.43584 -0.43093 -0.42179 -0.41288 -0.39904 -0.38082 -0.37220 -0.37160 -0.36730 -0.36653 -0.36648 -0.36605 -0.34289 -0.34071 -0.33682 -0.33678 -0.33205 -0.33187 -0.32202 -0.32170 -0.31396 -0.31087 -0.30845 -0.29405 -0.29039 -0.28833 -0.28532 -0.28522 -0.28372 -0.26184 -0.23796 -0.23787 -0.23553 -0.09673 -0.08256 -0.07876 -0.05657 -0.05622 -0.00862 -0.00817 -0.00518 -0.00089 0.00722 0.00875 0.00877 0.01379 0.03066 0.03244 0.03619 0.05074 0.05338 0.08550 0.10730 0.11027 0.11528 0.12534 0.13265 0.13828 0.13927 0.14235 0.14853 0.15024 0.16173 0.16303 0.16634 0.16756 0.16827 0.17043 0.17994 0.18954 0.19662 0.20274 0.23944 0.24791 0.25199 0.25790 0.26604 0.29309 0.30102 0.30525 0.31280 0.31996 0.32542 0.33031 0.34431 0.35186 0.35547 0.36276 0.36568 0.36885 0.39637 0.40230 0.44731 0.45408 0.45532 0.46622 0.47774 0.49918 0.51450 0.52109 0.52748 0.53437 0.53755 0.54241 0.55039 0.55517 0.56351 0.57037 0.57200 0.57351 0.57696 0.58075 0.58856 0.59553 0.59869 0.61478 0.61616 0.62703 0.63236 0.63763 0.63867 0.64823 0.65209 0.66877 0.68272 0.68737 0.70459 0.71250 0.72432 0.73711 0.74419 0.75283 0.75944 0.77095 0.77470 0.78229 0.78675 0.79508 0.80526 0.81266 0.82894 0.82900 0.83074 0.83186 0.83371 0.83414 0.84174 0.84304 0.84648 0.85880 0.86640 0.86985 0.87741 0.88530 0.90314 0.91955 0.93104 0.93587 0.94069 0.95492 0.95678 0.96564 0.97137 0.97997 0.98522 0.98867 0.99175 1.00491 1.00545 1.00855 1.01603 1.02880 1.04756 1.04800 1.06248 1.06563 1.07180 1.07579 1.08345 1.09521 1.10640 1.11034 1.12844 1.13087 1.13211 1.13904 1.14169 1.14883 1.15932 1.17101 1.20686 1.22707 1.24847 1.26025 1.27212 1.29426 1.29650 1.29902 1.30413 1.31088 1.32599 1.34235 1.34621 1.37663 1.38544 1.41229 1.41283 1.41450 1.41528 1.42418 1.42544 1.42950 1.44424 1.45601 1.46203 1.46603 1.47097 1.47693 1.49199 1.49405 1.50015 1.50777 1.51211 1.52415 1.53069 1.53307 1.56549 1.57789 1.61972 1.63960 1.64428 1.66687 1.66738 1.67692 1.68390 1.69284 1.69400 1.70076 1.70425 1.70732 1.72663 1.73829 1.73987 1.75741 1.75979 1.76568 1.78237 1.78447 1.78529 1.79170 1.81362 1.81996 1.84433 1.85538 1.85818 1.86201 1.86405 1.86547 1.87274 1.89002 1.89130 1.90116 1.90898 1.90955 1.92518 1.93621 1.94051 1.97958 1.98920 1.99925 2.00511 2.00625 2.00907 2.01926 2.03450 2.04693 2.05386 2.05817 2.07643 2.07964 2.08796 2.09841 2.10932 2.12434 2.12688 2.13443 2.15475 2.16520 2.17098 2.18588 2.18757 2.18935 2.20537 2.21401 2.21553 2.24160 2.24821 2.28856 2.29085 2.30003 2.30381 2.33294 2.33677 2.34157 2.34188 2.35066 2.38872 2.42911 2.48551 2.49903 2.49914 2.50555 2.51619 2.55831 2.57866 2.58730 2.64067 2.64315 2.64623 2.64765 2.64869 2.65432 2.68375 2.71890 2.73090 2.73126 2.80165 2.83830 2.84202 2.85674 2.86783 2.86800 2.86840 2.87125 2.87868 2.88140 2.88780 2.89404 2.93517 2.95930 3.01398 3.02695 3.02818 3.02969 3.04933 3.06219 3.17150 3.23459 3.31638 3.50058 6.83375 8.48443 1-A. -7.8304 1.6109 -0.6007 8.0170 -123.0154 -161.4399 -184.3209 6.3827 -2.3549 5.5431 33.2434 -5.1811 -28.0622 6.3827 -2.3549 5.5431 -594.1663 20.1947 -5.2905 13.3505 -4.1009 -15.0348 -68.1670 -2.4281 -39.1045 26.6363 -6341.4521 -2401.9667 -1854.3812 132.0598 -55.8562 51.6638 7.8080 -26.9341 34.0942 -2048.8417 -2210.7932 -664.8955 118.1306 -154.4428 -23.1089 PT92104.500S 2020-02-18T09:51:37.000+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 Rh Rh O C O H O C O H O C O H O C O H C N N N C C H H H C O O C H H H C O O C H H H 0.506762 0.514109 -0.474687 0.446525 -0.467344 0.178545 -0.474452 0.446881 -0.467207 0.178361 -0.473795 0.444683 -0.467144 0.178600 -0.474371 0.446834 -0.467329 0.178310 0.000240 0.156882 -0.124168 -0.280532 0.247967 -0.511946 0.241254 0.241259 0.241304 0.631168 -0.463466 -0.470186 -0.229992 0.194052 0.184784 0.180693 0.608285 -0.488179 -0.440472 -0.225171 0.185504 0.181087 0.186350 0.00000 -19.19988 -19.19979 -19.17863 -19.17860 -19.17850 -19.17849 -19.17760 -19.17739 -19.17731 -19.17723 -19.14596 -19.14272 -14.51999 -14.46492 -14.37707 -10.33782 -10.33689 -10.32352 -10.32342 -10.32331 -10.32327 -10.27021 -10.26489 -10.23453 -10.23327 -10.22930 -3.16483 -3.14049 -1.96531 -1.96528 -1.96159 -1.94455 -1.94453 -1.92586 -1.16050 -1.11664 -1.11206 -1.09967 -1.09378 -1.09369 -1.09366 -1.02760 -1.02486 -1.01648 -1.01176 -1.01029 -1.01026 -0.94376 -0.89677 -0.78261 -0.74748 -0.74052 -0.64535 -0.63026 -0.62298 -0.61873 -0.61229 -0.61221 -0.55474 -0.55130 -0.53117 -0.52968 -0.52262 -0.51650 -0.51172 -0.51133 -0.51078 -0.50183 -0.49536 -0.49168 -0.49112 -0.48754 -0.48607 -0.48285 -0.47813 -0.47704 -0.47249 -0.46574 -0.46550 -0.45769 -0.44916 -0.44910 -0.43585 -0.43092 -0.42181 -0.41290 -0.39910 -0.38082 -0.37222 -0.37161 -0.36730 -0.36650 -0.36642 -0.36608 -0.34288 -0.34070 -0.33685 -0.33675 -0.33204 -0.33187 -0.32201 -0.32169 -0.31399 -0.31090 -0.30845 -0.29414 -0.29036 -0.28832 -0.28530 -0.28522 -0.28371 -0.26179 -0.23796 -0.23787 -0.23552 -0.09672 -0.08255 -0.07874 -0.05656 -0.05620 -0.00863 -0.00816 -0.00509 -0.00089 0.00722 0.00872 0.00874 0.01376 0.03066 0.03244 0.03620 0.05074 0.05339 0.08549 0.10732 0.11030 0.11534 0.12535 0.13250 0.13827 0.13923 0.14235 0.14853 0.15028 0.16174 0.16309 0.16611 0.16735 0.16810 0.17044 0.17999 0.18951 0.19657 0.20269 0.23951 0.24790 0.25199 0.25794 0.26604 0.29310 0.30103 0.30525 0.31278 0.31995 0.32545 0.33035 0.34432 0.35187 0.35546 0.36278 0.36570 0.36883 0.39637 0.40231 0.44731 0.45412 0.45532 0.46627 0.47775 0.49920 0.51452 0.52112 0.52749 0.53446 0.53766 0.54249 0.55043 0.55519 0.56356 0.57038 0.57206 0.57350 0.57700 0.58083 0.58856 0.59555 0.59871 0.61505 0.61620 0.62711 0.63239 0.63783 0.63872 0.64822 0.65202 0.66879 0.68271 0.68734 0.70475 0.71243 0.72437 0.73711 0.74423 0.75291 0.75946 0.77094 0.77460 0.78217 0.78681 0.79509 0.80526 0.81267 0.82893 0.82897 0.83061 0.83184 0.83283 0.83368 0.84177 0.84307 0.84661 0.85885 0.86647 0.86987 0.87730 0.88527 0.90218 0.91959 0.93120 0.93588 0.94065 0.95481 0.95683 0.96570 0.97144 0.97997 0.98514 0.98873 0.99171 1.00491 1.00533 1.00857 1.01604 1.02878 1.04744 1.04797 1.06248 1.06548 1.07181 1.07589 1.08343 1.09521 1.10641 1.11029 1.12839 1.13090 1.13209 1.13903 1.14167 1.14882 1.15935 1.17097 1.20695 1.22708 1.24849 1.26025 1.27212 1.29425 1.29658 1.29900 1.30413 1.31102 1.32599 1.34226 1.34615 1.37674 1.38553 1.41229 1.41283 1.41444 1.41525 1.42414 1.42536 1.42948 1.44432 1.45597 1.46202 1.46621 1.47118 1.47681 1.49194 1.49407 1.49983 1.50775 1.51212 1.52413 1.53084 1.53299 1.56565 1.57788 1.61979 1.63961 1.64431 1.66694 1.66730 1.67693 1.68395 1.69286 1.69400 1.70076 1.70428 1.70734 1.72663 1.73829 1.73986 1.75744 1.75980 1.76587 1.78234 1.78448 1.78530 1.79177 1.81361 1.81996 1.84434 1.85525 1.85822 1.86197 1.86411 1.86575 1.87276 1.89023 1.89116 1.90127 1.90898 1.90954 1.92523 1.93645 1.94033 1.97977 1.98919 1.99924 2.00507 2.00629 2.00919 2.01934 2.03453 2.04704 2.05400 2.05825 2.07630 2.07938 2.08799 2.09870 2.10913 2.12420 2.12680 2.13446 2.15509 2.16512 2.17097 2.18585 2.18758 2.18921 2.20419 2.21373 2.21419 2.24161 2.24818 2.28871 2.29098 2.30058 2.30404 2.33293 2.33678 2.34157 2.34188 2.35066 2.38874 2.42923 2.48558 2.49869 2.49943 2.50575 2.51616 2.55831 2.57878 2.58736 2.64099 2.64343 2.64616 2.64753 2.64878 2.65432 2.68372 2.71911 2.73092 2.73110 2.80177 2.83826 2.84201 2.85673 2.86786 2.86805 2.86835 2.87120 2.87864 2.88139 2.88779 2.89415 2.93576 2.95935 3.01398 3.02711 3.02814 3.02969 3.04946 3.06248 3.17154 3.23471 3.31645 3.50028 6.83437 8.48455 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 Rh Rh O C O H O C O H O C O H O C O H C N N N C C H H H C O O C H H H C O O C H H H 0.506793 0.514081 -0.474697 0.446509 -0.467342 0.178521 -0.474453 0.446895 -0.467204 0.178372 -0.473722 0.444681 -0.467621 0.178789 -0.474426 0.446842 -0.466974 0.178156 0.000073 0.156789 -0.124185 -0.280513 0.248468 -0.512128 0.241298 0.241090 0.241119 0.631154 -0.463545 -0.470228 -0.229988 0.193981 0.184876 0.180632 0.608322 -0.487541 -0.440476 -0.225287 0.185448 0.181078 0.186363 0.00000 -7.8281 1.5980 -0.5989 8.0120 -123.0404 -161.4176 -184.3266 6.4915 -2.3116 5.5156 33.2211 -5.1561 -28.0650 6.4915 -2.3116 5.5156 -593.8875 20.3069 -5.3846 13.3610 -4.4937 -14.9800 -68.2014 -2.3611 -38.9034 26.4929 -6342.4880 -2402.2394 -1854.3097 136.1125 -53.4458 51.3765 7.5418 -25.2048 33.9917 -2048.1942 -2210.4274 -664.9637 117.4892 -156.0871 -22.6290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1713.1188505 4.779E-9 3.939E-6 24.7205169,-3.8502918,-20.870225,4.7296793,-1.7493785,4.1090365 C01 [X(C11H13N3O12Rh2)] -3.080404 0.6351182 -0.2370363 571.9416 AuxInfo=1/0/N:31,38,19,28,35,21,20,29,36,30,37;24,23,22;4,3,5;8,7,9;12,11,13;16,15,17;1;2/E:(1,2)(4,5)(8,9)(10,11);;4*(2,3);;/CRV:3.3,4.3,5.3,6.1,7.2,8.1,9.1;2.2,3.1;4*1.3,2-1,3-1;;/rA:41RhRhOC3OHOC3OHOC3OHOC3OHC3N2N1N2C2CHHHC3O1OCHHHC3O1OCHHH/rB:s1;s2;s3;s1s4;s4;s2;s7;s1s8;s8;s2;s11;s1s12;s12;s2;s15;s1s16;s16;;s19;s20;s1;s22;s23;s24;s24;s24;s19;s28;s28;s30;s31;s31;s31;s19;s35;s35;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G7 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-1605.chk" PT26792.100S 2020-02-18T10:47:52.000+01:00 315.557 -4.102 290.854 0.677 11.052 314.910 430.517 -1.093 320.446 0.055 19.921 405.822 -19.19987 -19.19981 -19.17863 -19.17858 -19.17853 -19.17851 -19.17757 -19.17739 -19.17732 -19.17725 -19.14601 -19.14267 -14.52000 -14.46492 -14.37710 -10.33788 -10.33694 -10.32346 -10.32341 -10.32333 -10.32331 -10.27024 -10.26494 -10.23456 -10.23335 -10.22893 -3.16484 -3.14050 -1.96532 -1.96529 -1.96160 -1.94455 -1.94454 -1.92586 -1.16053 -1.11655 -1.11202 -1.09968 -1.09382 -1.09369 -1.09365 -1.02751 -1.02466 -1.01649 -1.01177 -1.01031 -1.01026 -0.94377 -0.89691 -0.78281 -0.74749 -0.74055 -0.64539 -0.63026 -0.62298 -0.61877 -0.61227 -0.61223 -0.55468 -0.55134 -0.53124 -0.52983 -0.52268 -0.51650 -0.51173 -0.51133 -0.51079 -0.50184 -0.49538 -0.49170 -0.49111 -0.48749 -0.48602 -0.48286 -0.47806 -0.47704 -0.47250 -0.46579 -0.46578 -0.45774 -0.44917 -0.44910 -0.43584 -0.43093 -0.42179 -0.41288 -0.39904 -0.38082 -0.37220 -0.37160 -0.36730 -0.36653 -0.36648 -0.36605 -0.34289 -0.34071 -0.33682 -0.33678 -0.33205 -0.33187 -0.32202 -0.32170 -0.31396 -0.31087 -0.30845 -0.29405 -0.29039 -0.28833 -0.28532 -0.28522 -0.28372 -0.26184 -0.23796 -0.23787 -0.23553 -0.09673 -0.08256 -0.07876 -0.05657 -0.05622 -0.00862 -0.00817 -0.00518 -0.00089 0.00722 0.00875 0.00877 0.01379 0.03066 0.03244 0.03619 0.05074 0.05338 0.08550 0.10730 0.11027 0.11528 0.12534 0.13265 0.13828 0.13927 0.14235 0.14853 0.15024 0.16173 0.16303 0.16634 0.16756 0.16827 0.17043 0.17994 0.18954 0.19662 0.20274 0.23944 0.24791 0.25199 0.25790 0.26604 0.29309 0.30102 0.30525 0.31280 0.31996 0.32542 0.33031 0.34431 0.35186 0.35547 0.36276 0.36568 0.36885 0.39637 0.40230 0.44731 0.45408 0.45532 0.46622 0.47774 0.49918 0.51450 0.52109 0.52748 0.53437 0.53755 0.54241 0.55039 0.55517 0.56351 0.57037 0.57200 0.57351 0.57696 0.58075 0.58856 0.59553 0.59869 0.61478 0.61616 0.62703 0.63236 0.63763 0.63867 0.64823 0.65209 0.66877 0.68272 0.68737 0.70459 0.71250 0.72432 0.73711 0.74419 0.75283 0.75944 0.77095 0.77470 0.78229 0.78675 0.79508 0.80526 0.81266 0.82894 0.82900 0.83074 0.83186 0.83371 0.83414 0.84174 0.84304 0.84648 0.85880 0.86640 0.86985 0.87741 0.88530 0.90314 0.91955 0.93104 0.93587 0.94069 0.95492 0.95678 0.96564 0.97137 0.97997 0.98522 0.98867 0.99175 1.00491 1.00545 1.00855 1.01603 1.02880 1.04756 1.04800 1.06248 1.06563 1.07180 1.07579 1.08345 1.09521 1.10640 1.11034 1.12844 1.13087 1.13211 1.13904 1.14169 1.14883 1.15932 1.17101 1.20686 1.22707 1.24847 1.26025 1.27212 1.29426 1.29650 1.29902 1.30413 1.31088 1.32599 1.34235 1.34621 1.37663 1.38544 1.41229 1.41283 1.41450 1.41528 1.42418 1.42544 1.42950 1.44424 1.45601 1.46203 1.46603 1.47097 1.47693 1.49199 1.49405 1.50015 1.50777 1.51211 1.52415 1.53069 1.53307 1.56549 1.57789 1.61972 1.63960 1.64428 1.66687 1.66738 1.67692 1.68390 1.69284 1.69400 1.70076 1.70425 1.70732 1.72663 1.73829 1.73987 1.75741 1.75979 1.76568 1.78237 1.78447 1.78529 1.79170 1.81362 1.81996 1.84433 1.85538 1.85818 1.86201 1.86405 1.86547 1.87274 1.89002 1.89130 1.90116 1.90898 1.90955 1.92518 1.93621 1.94051 1.97958 1.98920 1.99925 2.00511 2.00625 2.00907 2.01926 2.03450 2.04693 2.05386 2.05817 2.07643 2.07964 2.08796 2.09841 2.10932 2.12434 2.12688 2.13443 2.15475 2.16520 2.17098 2.18588 2.18757 2.18935 2.20537 2.21401 2.21553 2.24160 2.24821 2.28856 2.29085 2.30003 2.30381 2.33294 2.33677 2.34157 2.34188 2.35066 2.38872 2.42911 2.48551 2.49903 2.49914 2.50555 2.51619 2.55831 2.57866 2.58730 2.64067 2.64315 2.64623 2.64765 2.64869 2.65432 2.68375 2.71890 2.73090 2.73126 2.80165 2.83830 2.84202 2.85674 2.86783 2.86800 2.86840 2.87125 2.87868 2.88140 2.88780 2.89404 2.93517 2.95930 3.01398 3.02695 3.02818 3.02969 3.04933 3.06219 3.17150 3.23459 3.31638 3.50058 6.83375 8.48443 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 Rh Rh O C O H O C O H O C O H O C O H C N N N C C H H H C O O C H H H C O O C H H H 0.506762 0.514109 -0.474687 0.446525 -0.467344 0.178545 -0.474453 0.446881 -0.467207 0.178361 -0.473795 0.444683 -0.467144 0.178600 -0.474371 0.446834 -0.467329 0.178310 0.000240 0.156882 -0.124169 -0.280531 0.247967 -0.511946 0.241254 0.241259 0.241304 0.631168 -0.463466 -0.470186 -0.229992 0.194052 0.184784 0.180693 0.608285 -0.488179 -0.440472 -0.225171 0.185504 0.181087 0.186350 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 20 21 22 23 24 28 29 30 31 35 36 37 38 Rh Rh O C O O C O O C O O C O C N N N C C C O O C C O O C 0.506762 0.514109 -0.474687 0.625070 -0.467344 -0.474453 0.625242 -0.467207 -0.473795 0.623284 -0.467144 -0.474371 0.625144 -0.467329 0.000240 0.156882 -0.124169 -0.280531 0.247967 0.211871 0.631168 -0.463466 -0.470186 0.329537 0.608285 -0.488179 -0.440472 0.327770 0.00000 -7.8304 1.6109 -0.6007 8.0170 -123.0154 -161.4399 -184.3210 6.3827 -2.3549 5.5431 33.2433 -5.1811 -28.0622 6.3827 -2.3549 5.5431 -594.1661 20.1947 -5.2905 13.3505 -4.1008 -15.0349 -68.1670 -2.4281 -39.1045 26.6363 -6341.4532 -2401.9667 -1854.3813 132.0598 -55.8564 51.6639 7.8080 -26.9342 34.0942 -2048.8418 -2210.7933 -664.8955 118.1306 -154.4429 -23.1089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1713.1188505 1.58E-9 3.938E-6 0.268782 0.3022006 C01 [X(C11H13N3O12Rh2)] -3.0804034 0.635118 -0.2370381 1.2555863 -0.0119799 -0.0010212 -0.0091361 1.6267912 0.0019268 -0.0075412 0.0003511 1.6294683 0.0289973 -0.0651897 0.0120121 -0.0508419 1.7893751 -0.0004803 -0.0041176 -0.0008734 1.7651286 -1.1115512 -0.1700203 0.1099403 -0.2513733 -0.9070297 0.5109522 0.1771659 0.516778 -0.6917687 1.900248 -0.0079303 0.0608958 0.0247851 0.8025814 -0.3988174 0.0362751 -0.4008052 0.6478154 -1.0515664 0.2185146 -0.2063361 0.2383053 -0.8860581 0.5117974 -0.224617 0.5136677 -0.701366 0.1083085 0.0175437 -0.0140205 0.007178 -0.084758 0.1483976 -0.0052645 0.1499096 -0.0276391 -1.1355549 0.12204 0.1774549 0.1851209 -0.6866036 -0.5023243 0.2448147 -0.5031255 -0.8876337 1.8969856 0.079715 0.036616 0.0538615 0.650219 0.4027349 0.0059071 0.4019159 0.8036593 -1.0228681 -0.1947178 -0.2067506 -0.2143037 -0.7127111 -0.5246772 -0.2303668 -0.5285084 -0.9026526 0.1091008 -0.0045902 -0.006032 0.0040466 -0.0280009 -0.149685 0.0044323 -0.1493285 -0.0853535 -1.1872367 0.1332627 -0.1702711 0.1947249 -0.8863275 0.5064107 -0.2185974 0.5036148 -0.6949228 1.9295731 0.0935956 -0.0097681 0.0334708 0.7992141 -0.4051965 0.0176991 -0.395932 0.6506414 -1.0469316 -0.2375713 0.1609792 -0.2563504 -0.9163965 0.5230641 0.1887487 0.5240459 -0.6972801 0.1092362 -0.0066335 0.0063277 0.0055752 -0.0846399 0.1496494 -0.0037838 0.1482632 -0.0274555 -1.108063 -0.1378891 -0.1462875 -0.2058543 -0.705561 -0.5148731 -0.2219624 -0.5192903 -0.8966794 1.9023804 -0.0017884 -0.0505219 0.0265112 0.646441 0.4013315 -0.0194 0.4004022 0.8043818 -1.0542648 0.1798335 0.2432086 0.1959874 -0.6870802 -0.5114652 0.2641421 -0.5099052 -0.8991821 0.1081494 0.0154925 0.018878 0.0066896 -0.0269952 -0.1492566 0.0080631 -0.1491117 -0.0859538 -0.2368924 0.1218387 -0.0285325 0.1111949 -1.1493827 -0.0826983 -0.02745 -0.1634027 -1.5759961 0.2626573 0.0197121 -0.0994308 0.0616329 0.1896975 0.8460241 0.0501305 0.8258623 2.7405684 -0.0687525 0.0048698 0.0487385 -0.0118254 -0.1688685 -0.4667279 -0.0123675 -0.4588025 -1.5745503 -0.9435572 -0.0255763 -0.0083565 -0.0231403 -0.1820299 -0.0001457 -0.0044448 0.0000538 -0.1810161 0.3353564 0.0033376 -0.0012249 0.0035966 0.1664626 -0.0000751 0.0004562 0.0000518 0.1647008 -0.1153872 -0.0052518 -0.0008445 -0.0017288 0.0316517 0.0000316 -0.0008138 -0.0001077 0.0317189 0.007439 -0.0013727 0.0033989 -0.0045683 0.1142511 -0.0542065 -0.0017016 -0.0543506 0.059937 0.0075775 -0.0022703 -0.0043302 -0.0050106 0.1202561 0.050518 0.0015743 0.0507011 0.0539676 0.008362 -0.0026682 -0.0009127 0.0011144 0.0249447 0.0036289 -0.0006425 0.003658 0.1476684 0.5921847 -0.2668302 0.0893574 -0.2545452 2.2684558 -0.7476609 -0.0420033 0.0032089 2.3214642 -0.469777 0.0394979 -0.0026694 0.0521144 -0.8038624 0.1156367 0.0201459 -0.1151196 -1.6410879 -0.4101322 0.2610052 -0.0529425 0.2681303 -2.0066911 0.3803183 0.020765 -0.0848889 -0.7147205 0.372338 -0.0927635 0.0462642 -0.0896943 0.9079902 -0.2844965 0.0623951 -0.3499272 0.5129642 -0.0220637 0.022907 -0.0750578 -0.0077034 -0.0026519 0.0073247 -0.0915665 0.075441 0.0240735 0.091446 0.0150603 -0.004329 0.0200604 -0.0888053 -0.0269477 -0.0006749 -0.0901966 -0.0095878 -0.0587674 -0.0165998 0.0937961 0.037055 -0.0015643 0.0208204 0.0619098 0.1122385 -0.0126138 0.5071821 -0.2510442 -0.0342678 -0.3284157 2.5957496 0.4446633 -0.0853135 0.5474837 2.0486253 -0.4689073 0.10153 -0.0279452 0.1264469 -1.2857307 0.2412825 -0.0435648 0.3256131 -1.0553316 -0.3541453 0.116637 0.0657273 0.1371461 -1.3295395 -0.6489277 0.1115572 -0.8404585 -1.4785235 0.369745 -0.0726364 -0.0447196 -0.0928876 1.0101676 0.3680395 -0.0349437 0.2110556 0.46138 0.0944709 0.0084036 0.0057691 0.0096377 0.0171869 -0.0125091 0.0126985 -0.060897 -0.1175612 -0.0724002 0.0716756 -0.0427345 0.0266666 -0.0536288 -0.0809918 -0.0887005 0.0246469 0.044785 -0.0585052 -0.0711487 0.0599426 -0.0236732 -0.0765186 -0.0723897 0.0809577 0.0360685 0.0459279 315.5524149|-4.1143401|290.8752365|0.685259|11.0696839|314.8929022 571.9416 AuxInfo=1/0/N:31,38,19,28,35,21,20,29,36,30,37;24,23,22;4,3,5;8,7,9;12,11,13;16,15,17;1;2/E:(1,2)(4,5)(8,9)(10,11);;4*(2,3);;/CRV:3.3,4.3,5.3,6.1,7.2,8.1,9.1;2.2,3.1;4*1.3,2-1,3-1;;/rA:41RhRhOC3OHOC3OHOC3OHOC3OHC3N2N1N2C2CHHHC3O1OCHHHC3O1OCHHH/rB:s1;s2;s3;s1s4;s4;s2;s7;s1s8;s8;s2;s11;s1s12;s12;s2;s15;s1s16;s16;;s19;s20;s1;s22;s23;s24;s24;s24;s19;s28;s28;s30;s31;s31;s31;s19;s35;s35;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;