Gaussian 16 GINC-CFI037 MRAUCH P-Arm deprotonated ES64L-G16RevC.01 RM06L def2TZVP/W06 FOpt # M06L/def2TZVP/W06 empiricaldispersion=GD3 opt=readfc geom=check guess=read freq=noraman scrf=(SMD,Solvent=TetraHydroFuran) nosymmtemperature=388.15 g16 Output=3cSMD.log PT3815.400S 2020-03-31T17:37:04.000+02:00 0 -1404.6256809 5.846E-9 8.565E-6 -1.940932,12.7280184,-10.7870864,-0.4619938,8.1372325,6.716862 C01 [X(C20H35N2O1P1Ru1)] -0.8209735 1.1812038 -0.6797014 416.27056099999976 AuxInfo=1/0/N:45,49,53,18,22,26,31,35,39,5,12,10,15,7,14,9,44,17,30,3,6,2;57,4;1;59/E:(1,2,3)(4,5,6,7,8,9)(18,19);;;/CRV:10.3,11.3,12.3,13.3,15.3,16.3,21-1;1.1,2.1;;/rA:60RuP4N4O1C3NCHC3C3HC3HC3C3HCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s2;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s2;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s3;s3;s44;s45;s45;s45;s44;s49;s49;s49;s44;s53;s53;s53;s1s4;s5;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CFI037 MRAUCH P-Arm deprotonated ES64L-G16RevC.01 RM06L def2TZVP/W06 Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP/W06 Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP/W06 Fre 1/10=4,29=7,30=1,38=1,40=1,112=388150/1,3 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,82=40,116=1,124=31,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 P-Arm deprotonated Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "3cSMD.chk" PT91430.800S 2020-03-31T20:48:08.000+02:00 370.237 -1.627 512.344 -51.976 10.159 497.320 492.932 -23.222 655.535 -99.353 23.955 673.650 0 -1404.6256809 4.011E-9 8.565E-6 0.5187396 0.5666122 -1404.0590687 -1404.0578395 -1404.1908371 -1.9409211,12.7280153,-10.7870942,-0.4620038,8.1372464,6.7168993 C01 [X(C20H35N2O1P1Ru1)] -0.8209802 1.1812147 -0.6796907 -0.4781259 0.0750836 0.4397884 0.1886821 -0.2142881 -0.2770186 0.2098663 -0.4746038 -0.146693 1.2579994 0.2360268 0.0134605 -0.1667946 2.093832 0.0784691 0.0283074 0.0224199 1.3389583 -0.0667668 -0.3399855 -0.0714715 -0.1625907 -1.1628547 0.1215798 -0.0137823 -0.1556987 -0.1834202 -1.1057246 -0.0150463 1.5565836 -0.1617024 -0.3964859 0.2795135 1.0817243 -0.05357 -2.2482553 -0.1034601 -0.1225258 -0.0619362 -0.028662 1.3806194 -0.2117097 -0.0572034 -0.1937298 0.1038252 -0.3277899 -0.0279508 0.5250836 0.4657506 -1.183223 -1.0274858 0.3458709 0.639764 -1.2152499 -0.2039145 0.0774576 -0.0603949 0.0767767 -0.4399879 0.1002165 0.0130907 0.1662678 -0.2428147 0.0858012 0.0277229 0.0610443 -0.0100881 -0.0631534 -0.0274787 0.0527809 -0.1787353 -0.0665417 0.2041385 -0.1225691 -0.4551865 -0.3655701 0.5515005 0.8000532 -0.5230663 -0.3418052 1.5746961 -0.436062 -0.2259356 0.2915658 0.0045991 -0.8708977 -0.003443 0.2646112 0.7200282 -1.1737751 0.1690132 0.083646 0.0738112 0.0762904 -0.1035661 -0.0806244 0.0792277 -0.0327597 0.0238354 -0.2493962 0.2862345 0.0296135 -0.0888351 -0.4745297 0.1232828 0.0981295 -0.8062346 -0.327639 0.1471793 0.0108252 0.039522 -0.0064148 -0.1130398 0.1154322 0.0584259 0.0742942 -0.0018834 0.2011695 -0.4852673 -0.2367462 -0.3072472 1.7381719 0.6487841 -0.1702952 0.8145884 0.425016 -0.5656556 0.4167985 -0.2430138 0.1394953 -0.7672613 -0.6251655 -0.1781451 -0.7420976 0.04853 0.198045 -0.0329293 0.1191901 0.0226094 -0.1438275 0.0958948 0.0975661 0.1134225 -0.0664032 0.0849507 0.1621341 0.1014546 0.0848535 -0.217259 0.0477159 -0.0003749 0.1053103 -0.1328695 0.0042988 0.0292471 0.0716842 -0.0604785 -0.0360855 0.0154155 -0.0949924 -0.0861149 0.0540251 0.0702687 0.057659 0.0226993 0.0748979 -0.1057111 -0.0265856 0.0361567 0.0001859 0.0448535 -0.1774731 -0.118366 -0.0413815 -0.1065996 0.035518 -0.045895 -0.0944131 -0.0521896 0.017866 0.0649643 0.0172992 0.00449 0.0046871 0.0478638 0.0699304 0.0494844 0.0775474 -0.1185472 -0.0578037 0.0005282 -0.1258308 -0.0841586 -0.0378055 -0.0673991 0.013282 0.0498619 0.0270181 -0.0307549 0.0681499 0.1456581 0.0605288 0.0687277 -0.0304388 0.0897429 0.0060687 -0.0664933 -0.1360882 -0.0940338 -0.1327011 -0.0847599 0.0424208 -0.0288896 -0.1082915 -0.0128302 -0.0383892 0.1088023 0.0380015 0.0246352 0.0186208 -0.1362877 0.0380762 0.0229119 0.0066803 0.0717552 -0.017238 -0.2107005 -0.0588502 0.0498621 0.0691386 0.0101768 -0.0137835 -0.1034825 0.030876 0.0879476 0.0203528 0.013952 0.017979 -0.0397617 0.0789806 -0.0057222 0.1357476 -0.0941865 -0.0968122 -0.1182867 -0.1207892 -0.0702124 -0.0963219 -0.0549782 -0.1193445 -0.0980406 0.0019742 -0.0838976 0.0892963 0.1106072 0.0321701 0.0268365 -0.0162659 0.1082713 -0.0275933 0.0214775 -0.0948025 -0.0686205 0.010276 -0.0966582 -0.1993768 -0.07577 0.0729139 -0.2191308 0.0438815 0.0143975 -0.0509831 -0.0407873 0.1139204 -0.0384465 0.1148135 -0.0904931 -0.0044524 -0.0638336 0.0191015 0.0820496 0.0332874 0.0170183 -0.0966513 -0.0844708 0.0369889 -0.1353402 0.0598062 -0.025487 0.045064 -0.1319712 0.0641995 -0.0447758 0.1282609 -0.1421878 0.0899199 -0.0859795 -0.0448863 -0.1138307 0.0940822 -0.0833082 0.0465873 0.0114052 0.1322401 0.0500482 -0.0221765 0.0271091 0.0457974 -0.0030493 0.004158 -0.0063487 -0.039515 -0.0858292 0.2576424 -0.0205308 -0.0594702 -0.0147313 0.1233198 -0.0619681 0.0644361 0.0211588 0.1399185 -0.0280699 -0.0136537 0.0132518 0.133305 -0.076848 0.0984647 -0.1197124 0.0901524 -0.0964442 0.1081715 -0.0861873 0.0149747 -0.1040231 -0.032664 -0.0553032 -0.0534187 -0.0764526 -0.0154278 -0.1052836 0.0484778 0.0184369 0.1446972 -0.0802589 0.0045586 -0.0069008 0.01543 0.0570411 -0.0088686 0.0078607 -0.0455808 -0.1138607 -0.0112713 -0.130238 -0.0310475 -0.0333832 -0.0481128 -0.0687117 0.0438156 0.0065831 0.033568 -0.096538 0.0176096 0.0034279 0.1301754 -0.0434168 0.1606815 -0.1442738 -0.0007742 0.0404964 0.0630441 0.0978723 -0.0216598 -0.0971199 0.0472401 -0.0432942 0.0587825 0.0864617 -0.0030428 0.062643 0.0504955 0.2288779 -0.022765 0.0362503 -0.1392674 0.047246 0.4441984 0.3512785 0.2248099 0.0349613 0.5518191 0.1815922 0.18696 0.410604 0.464287 0.0341472 -0.1318135 -0.0255336 -0.0714172 -0.086678 -0.0050238 -0.0240896 -0.1395928 -0.0034656 -0.1018666 0.1448844 -0.0311239 0.064961 -0.0426663 0.0280113 -0.0251555 0.0484646 0.0721652 0.0161905 -0.1023313 -0.0887535 -0.0595875 -0.074689 -0.0597995 -0.0976651 -0.1096356 -0.0687938 -0.0008045 0.005657 0.1286818 0.0134541 0.0546963 0.0210995 0.1177408 0.0648398 -0.0616915 0.0581082 -0.1142927 -0.0268951 -0.0315336 -0.0028225 -0.0105696 0.0348463 -0.0703492 -0.1289563 0.0432917 0.0135077 0.0579037 -0.0287563 -0.1014972 0.1002624 0.0356877 0.0809746 0.058389 0.006126 -0.0660287 -0.0872202 -0.0490164 -0.0063881 -0.1424361 -0.0440598 -0.1286411 -0.0713299 -0.1332006 0.1178055 0.0367641 0.0946236 0.0352682 0.0038967 -0.0441126 0.0409633 0.0364974 -0.036036 0.0322862 -0.0611576 0.1225477 0.028055 0.0053822 -0.0463894 -0.1338294 -0.0466784 0.0085066 0.0621168 0.0953865 0.0399762 0.043767 -0.0104003 0.1332945 -0.0038706 -0.0477872 -0.0257233 -0.0736172 -0.1208824 -0.092773 0.011304 -0.1004247 -0.1139892 -0.0671601 -0.0118948 0.0091996 -0.0624346 0.0168838 -0.0377717 -0.2218917 0.0360126 0.0227894 0.1004005 0.0632293 1.3677341 -0.0203462 -2.0107514 0.2368967 0.5754595 -0.3808414 -1.22367 0.2653925 2.505584 0.1081837 -0.0031179 0.1044437 -0.0093068 0.0990155 0.036147 0.107723 0.0335376 -0.1606065 -0.2124084 0.0019776 -0.0841713 0.1382201 -0.0458391 0.0774752 -0.2721058 0.0181854 -0.1562476 -0.062577 0.0057163 -0.0781908 -0.0199886 0.0058149 0.037553 -0.0185216 0.1029708 0.0225189 370.2374316|-1.6272894|512.3437701|-51.9759494|10.1591608|497.3203622 416.27056099999976 AuxInfo=1/0/N:45,49,53,18,22,26,31,35,39,5,12,10,15,7,14,9,44,17,30,3,6,2;57,4;1;59/E:(1,2,3)(4,5,6,7,8,9)(18,19);;;/CRV:10.3,11.3,12.3,13.3,15.3,16.3,21-1;1.1,2.1;;/rA:60RuP4N4O1C3NCHC3C3HC3HC3C3HCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s2;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s2;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s3;s3;s44;s45;s45;s45;s44;s49;s49;s49;s44;s53;s53;s53;s1s4;s5;s1;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;