Gaussian 16 GINC-C4-87 VKOJASOY Molecule Name ES64L-G16RevA.03 RB3LYP 6-31G(d) FTS # opt=(calcfc,tight,ts,modredundant,noeigen) freq=noraman b3lyp/6-31g(d) scrf=(iefpcm,solvent=dichloromethane) geom=connectivity int=ultrafine g16 /share/apps/g16/l1.exe "/scratch/Gau-7990.inp" -scrdir="/scratch/" -89.13863 -19.17355 -19.16714 -19.16682 -19.15502 -19.13754 -14.40674 -10.27168 -10.26962 -10.24381 -10.23832 -10.23380 -10.23318 -10.22999 -10.22109 -10.22004 -10.21927 -10.20766 -10.20741 -10.20719 -10.20491 -10.20258 -10.20208 -10.19975 -10.19867 -10.19429 -10.19274 -10.19056 -10.18892 -10.18826 -10.18797 -10.18732 -10.18690 -8.16304 -6.12860 -6.12721 -6.12567 -1.13517 -1.06811 -1.04834 -1.02601 -0.99879 -0.97875 -0.88353 -0.85930 -0.85184 -0.82217 -0.80147 -0.77302 -0.76859 -0.75830 -0.74575 -0.74389 -0.74142 -0.73237 -0.70038 -0.68396 -0.65664 -0.64959 -0.63794 -0.63070 -0.61180 -0.60254 -0.58515 -0.58279 -0.57053 -0.55879 -0.55421 -0.52693 -0.51373 -0.51302 -0.50706 -0.49508 -0.48973 -0.48631 -0.48272 -0.47577 -0.47246 -0.46623 -0.46174 -0.45801 -0.45456 -0.45320 -0.44578 -0.44191 -0.43995 -0.42922 -0.42752 -0.42575 -0.41962 -0.41660 -0.41455 -0.39841 -0.39643 -0.39323 -0.38716 -0.38039 -0.37596 -0.37088 -0.36520 -0.36152 -0.36042 -0.35679 -0.34923 -0.34467 -0.34043 -0.33890 -0.33603 -0.32746 -0.32607 -0.32414 -0.31943 -0.30136 -0.28257 -0.27455 -0.27300 -0.26741 -0.24970 -0.24725 -0.24512 -0.22801 -0.17590 -0.06384 -0.04498 -0.02335 -0.01626 -0.00567 0.00081 0.00379 0.04477 0.05057 0.06439 0.07615 0.08510 0.08867 0.09719 0.10111 0.10774 0.11417 0.12132 0.12420 0.12675 0.13033 0.13396 0.13736 0.13919 0.14265 0.15060 0.15264 0.15936 0.16000 0.16261 0.17050 0.17345 0.17708 0.17894 0.18381 0.18577 0.18999 0.19078 0.19370 0.19713 0.19945 0.20568 0.21181 0.21913 0.22805 0.23941 0.24457 0.25792 0.26044 0.28019 0.28774 0.29118 0.30321 0.30765 0.30784 0.31377 0.32589 0.33253 0.33563 0.33967 0.34107 0.34262 0.34806 0.36197 0.37644 0.39578 0.40743 0.42174 0.42905 0.44791 0.45432 0.46954 0.48158 0.49142 0.49775 0.50433 0.50761 0.51841 0.52289 0.52634 0.53077 0.53165 0.53485 0.53995 0.54297 0.54650 0.54769 0.55110 0.55952 0.56517 0.56682 0.57123 0.57217 0.57544 0.57789 0.58205 0.58480 0.58860 0.59094 0.59563 0.59707 0.59899 0.60513 0.60881 0.61043 0.61199 0.61581 0.61627 0.61918 0.62000 0.62485 0.63030 0.63730 0.64185 0.65069 0.66473 0.66549 0.67136 0.68361 0.68818 0.69643 0.70172 0.70916 0.71010 0.72004 0.72524 0.73775 0.74250 0.75339 0.76089 0.76829 0.76867 0.77081 0.77806 0.79777 0.80251 0.80818 0.81222 0.81796 0.82915 0.83430 0.83760 0.83877 0.84310 0.84471 0.84792 0.85233 0.85594 0.86013 0.86288 0.86641 0.87293 0.88081 0.88534 0.88636 0.89229 0.89681 0.90073 0.90822 0.91080 0.91651 0.92237 0.92686 0.93192 0.93810 0.94191 0.94505 0.95682 0.95825 0.96359 0.96827 0.97227 0.97720 0.98715 0.99630 1.00368 1.01332 1.01687 1.02035 1.03410 1.04187 1.05015 1.06276 1.06488 1.07568 1.08531 1.09531 1.09957 1.11469 1.11830 1.12607 1.13170 1.13502 1.14366 1.14491 1.15353 1.15923 1.16720 1.17618 1.18279 1.19155 1.20003 1.20417 1.20627 1.23247 1.23476 1.24031 1.25659 1.26077 1.26260 1.27023 1.29007 1.29782 1.31069 1.32133 1.34065 1.35939 1.37027 1.37298 1.37804 1.38766 1.40643 1.41257 1.41946 1.42825 1.42920 1.43924 1.44212 1.44737 1.45032 1.45420 1.45844 1.46305 1.47253 1.48306 1.48420 1.49029 1.49498 1.49684 1.50236 1.50401 1.51420 1.51937 1.55558 1.56585 1.57640 1.58078 1.60098 1.62373 1.64418 1.66590 1.69968 1.70817 1.71420 1.73128 1.74304 1.75933 1.76129 1.77072 1.77484 1.77927 1.79192 1.79385 1.80609 1.80862 1.81300 1.81828 1.82342 1.83379 1.83969 1.84577 1.86642 1.88037 1.88573 1.89386 1.89833 1.89988 1.91291 1.91355 1.91802 1.92617 1.93329 1.94184 1.94714 1.95560 1.96839 1.97656 1.97881 1.98640 1.99158 2.00078 2.00545 2.01548 2.03675 2.03800 2.04939 2.05551 2.05893 2.06772 2.07259 2.08448 2.08876 2.09755 2.10143 2.10767 2.11436 2.11937 2.12466 2.13064 2.14069 2.14275 2.14752 2.15153 2.16029 2.16453 2.16985 2.18943 2.19746 2.20431 2.21430 2.23098 2.24030 2.24418 2.25845 2.26146 2.26232 2.26851 2.27812 2.28176 2.28945 2.29803 2.31038 2.31289 2.31869 2.33623 2.34623 2.36861 2.38861 2.39157 2.40010 2.40313 2.40991 2.42625 2.46107 2.48936 2.50345 2.51859 2.54788 2.56251 2.56828 2.57538 2.58241 2.59769 2.60702 2.62302 2.63073 2.63605 2.65352 2.65620 2.66966 2.66975 2.67668 2.69091 2.70389 2.72498 2.72835 2.73973 2.74667 2.74737 2.75382 2.76755 2.77370 2.78076 2.80608 2.82700 2.83427 2.83916 2.84366 2.84795 2.86333 2.88566 2.94503 2.96586 3.00847 3.03196 3.04778 3.05164 3.06341 3.16138 3.22762 3.25765 3.36437 3.41174 3.43437 3.78045 3.92890 4.01442 4.06848 4.07943 4.08628 4.09301 4.10500 4.10803 4.12244 4.13452 4.14472 4.15063 4.17337 4.19517 4.21848 4.24604 4.26621 4.28038 4.31156 4.31998 4.33579 4.39023 4.39725 4.39976 4.42896 4.45006 4.48971 4.60392 4.62362 4.67473 4.71318 4.81309 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H C H O C H H H C O O C H H C C C C C C H H H H H H 0.155657 -0.214732 -0.168362 0.082721 -0.144019 -0.162327 0.310183 0.148198 0.151950 0.124478 0.106681 0.206964 -0.685103 1.263952 -0.552469 -0.550834 -0.157783 0.177266 -0.139907 -0.141580 -0.183509 -0.177877 0.183133 0.188141 0.160424 0.160687 -0.533510 0.172232 0.182828 0.176715 -0.401511 0.172815 0.172383 0.033195 0.155311 -0.452907 -0.219012 0.175819 0.160371 0.156303 0.573960 -0.565645 -0.516762 -0.115042 0.157427 0.145901 0.134326 -0.140399 -0.190627 -0.175450 -0.144629 -0.145608 0.148246 0.142233 0.142930 0.141681 0.142134 0.172359 -0.00000 5.4494 0.9812 7.0082 8.9316 -151.8201 -165.8289 -203.9662 -9.9769 8.0060 5.2921 22.0516 8.0428 -30.0945 -9.9769 8.0060 5.2921 224.8214 93.8323 36.7985 -49.1345 0.8564 36.1817 -44.9101 7.0666 51.6720 3.9102 -13003.2016 -4082.4873 -2191.9832 -162.8925 383.5521 -371.0160 15.5127 -37.1603 -0.2846 -2877.0457 -2975.9897 -1150.6518 85.6248 -139.9398 -86.9253 PT464474.300S 2019-12-10T06:39:34.000+01:00 0.000 0.000 0.000 0.000 0.000 0.000 588.090 -99.297 601.950 36.774 -43.634 426.308 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 11 13 14 15 16 17 18 19 20 21 22 27 31 34 36 37 41 42 43 44 47 48 49 50 51 52 C C C C C C C C N S O O C C C C C C C C C O C C O O C C C C C C C -0.059075 0.003997 0.082721 0.004179 -0.010377 0.310183 0.124478 0.313645 -0.685103 1.263952 -0.552469 -0.550834 -0.157783 0.177266 0.043226 0.046561 -0.023085 -0.017190 -0.001735 -0.056313 0.188506 -0.452907 0.273481 0.573960 -0.565645 -0.516762 0.188286 0.134326 0.001735 -0.042381 -0.033217 -0.001699 -0.003927 -0.00000 -89.13827 -19.17669 -19.16671 -19.16594 -19.16475 -19.14254 -14.40488 -10.27437 -10.27374 -10.24306 -10.23809 -10.23475 -10.23444 -10.23362 -10.22104 -10.22006 -10.21905 -10.20764 -10.20711 -10.20676 -10.20407 -10.20393 -10.20115 -10.19892 -10.19750 -10.19427 -10.19297 -10.19051 -10.18773 -10.18716 -10.18667 -10.18642 -10.18397 -8.16261 -6.12817 -6.12678 -6.12527 -1.13423 -1.07433 -1.05362 -1.02474 -1.00030 -0.98138 -0.88346 -0.85853 -0.85119 -0.82238 -0.80120 -0.77442 -0.76853 -0.75756 -0.74607 -0.74454 -0.73994 -0.73279 -0.70043 -0.68722 -0.65829 -0.64928 -0.63736 -0.63067 -0.61172 -0.60351 -0.58483 -0.58331 -0.57044 -0.55791 -0.55405 -0.52666 -0.51779 -0.51522 -0.50679 -0.49478 -0.48985 -0.48701 -0.48530 -0.47721 -0.47051 -0.46619 -0.46078 -0.45846 -0.45551 -0.45259 -0.44554 -0.44227 -0.44158 -0.43013 -0.42914 -0.42562 -0.42279 -0.41582 -0.41279 -0.40038 -0.39636 -0.39367 -0.39090 -0.38021 -0.37574 -0.37050 -0.36564 -0.36037 -0.36029 -0.35503 -0.34820 -0.34536 -0.34297 -0.33867 -0.33744 -0.32933 -0.32513 -0.32412 -0.31802 -0.30205 -0.29037 -0.27881 -0.27287 -0.26715 -0.24835 -0.24748 -0.24089 -0.22614 -0.18254 -0.05754 -0.04463 -0.02321 -0.01433 -0.00108 0.00133 0.00485 0.04180 0.04785 0.06378 0.07556 0.08598 0.09187 0.09916 0.10380 0.11352 0.11417 0.11731 0.12359 0.12609 0.12679 0.13378 0.13707 0.13878 0.14334 0.14927 0.15498 0.15905 0.16119 0.16480 0.16816 0.17063 0.17577 0.17686 0.17743 0.18785 0.19043 0.19142 0.19321 0.19835 0.20122 0.20827 0.21294 0.22311 0.22625 0.24031 0.24594 0.26167 0.26933 0.28090 0.28424 0.28933 0.30265 0.30961 0.31039 0.31167 0.32358 0.32754 0.33284 0.33722 0.34072 0.34237 0.35549 0.36197 0.38276 0.40038 0.40873 0.42101 0.42710 0.44951 0.46971 0.47263 0.47419 0.49008 0.49500 0.50268 0.50576 0.51100 0.52272 0.52476 0.52767 0.53104 0.53828 0.54045 0.54167 0.54458 0.54871 0.55437 0.55955 0.56441 0.56884 0.57255 0.57477 0.57518 0.57927 0.58178 0.58529 0.58669 0.59149 0.59367 0.59749 0.59876 0.60202 0.60806 0.60903 0.61110 0.61410 0.61595 0.61842 0.62070 0.62298 0.62902 0.63087 0.63423 0.65217 0.66209 0.66578 0.67020 0.67476 0.68602 0.69379 0.69913 0.70949 0.71310 0.72185 0.72759 0.73789 0.74195 0.75165 0.75597 0.76342 0.76708 0.77101 0.77749 0.79477 0.80008 0.80608 0.81281 0.82079 0.82755 0.83051 0.83347 0.83934 0.84157 0.84395 0.84680 0.84984 0.85397 0.85536 0.86180 0.86517 0.87052 0.87951 0.88246 0.88706 0.88808 0.89915 0.90056 0.90883 0.90948 0.91438 0.92093 0.92481 0.93261 0.94135 0.94278 0.94666 0.94907 0.95594 0.96239 0.96619 0.96791 0.97379 0.98867 0.99431 1.00318 1.00820 1.01605 1.01860 1.02837 1.02904 1.05007 1.06150 1.06587 1.07286 1.08520 1.09532 1.10053 1.11228 1.11753 1.12337 1.13312 1.13983 1.14261 1.15214 1.16027 1.16401 1.16918 1.17682 1.18320 1.19578 1.20086 1.21112 1.21292 1.21871 1.23459 1.24235 1.25449 1.26367 1.26713 1.28101 1.28324 1.29616 1.31419 1.32303 1.33592 1.34395 1.37287 1.37773 1.38303 1.39034 1.40515 1.40969 1.42052 1.42758 1.43369 1.43595 1.43858 1.44437 1.44750 1.44906 1.45168 1.46492 1.47435 1.48127 1.48777 1.48992 1.49168 1.49669 1.49774 1.50488 1.51619 1.53226 1.55154 1.55368 1.57334 1.58734 1.61511 1.62827 1.63917 1.65121 1.68997 1.70995 1.72271 1.73627 1.74645 1.75054 1.76114 1.76465 1.77303 1.78627 1.79147 1.79597 1.80017 1.81002 1.82075 1.82423 1.82790 1.84031 1.84222 1.84831 1.86033 1.87914 1.88751 1.89472 1.89773 1.90305 1.90946 1.91305 1.92420 1.92829 1.93336 1.93885 1.95114 1.95615 1.96020 1.96757 1.97557 1.98075 1.98683 1.99065 2.00453 2.01690 2.01874 2.03037 2.05540 2.05966 2.06225 2.06474 2.07121 2.07837 2.08740 2.09661 2.10168 2.10917 2.11147 2.11889 2.12141 2.13380 2.13467 2.14240 2.14747 2.15099 2.15930 2.16202 2.16460 2.18297 2.19385 2.20671 2.20788 2.21835 2.23367 2.24513 2.24997 2.26439 2.26777 2.27003 2.27643 2.28475 2.29473 2.30091 2.31062 2.31243 2.31610 2.33973 2.35238 2.36651 2.37284 2.38298 2.39542 2.40418 2.41015 2.42904 2.48618 2.49912 2.51108 2.51593 2.54958 2.56446 2.57111 2.57884 2.58570 2.59797 2.60292 2.62590 2.63149 2.63514 2.65282 2.65385 2.66268 2.66909 2.67646 2.68391 2.69558 2.72263 2.72945 2.74456 2.74949 2.75224 2.75857 2.76352 2.77050 2.78360 2.78877 2.81431 2.83043 2.83955 2.84751 2.86384 2.87302 2.88135 2.93985 2.95353 3.00522 3.02401 3.03777 3.05222 3.06215 3.17440 3.22572 3.25973 3.36455 3.41340 3.43605 3.78566 3.92852 4.02106 4.07719 4.08712 4.08875 4.09054 4.10317 4.11410 4.11928 4.12731 4.13468 4.14043 4.16606 4.19743 4.22020 4.24500 4.26452 4.28930 4.30089 4.32236 4.33298 4.36617 4.39273 4.39888 4.41147 4.45210 4.48282 4.61275 4.63306 4.67394 4.70324 4.81220 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H C H O C H H H C O O C H H C C C C C C H H H H H H 0.153769 -0.217540 -0.168767 0.083689 -0.143358 -0.159981 0.314677 0.147072 0.150908 0.118581 0.113200 0.206169 -0.696743 1.273939 -0.559117 -0.548808 -0.160381 0.177355 -0.137430 -0.141625 -0.183096 -0.178479 0.183050 0.188041 0.160310 0.160756 -0.533398 0.172562 0.183239 0.175962 -0.415322 0.173238 0.173332 0.037121 0.154049 -0.455587 -0.215793 0.175680 0.158978 0.158177 0.567401 -0.555394 -0.510806 -0.103722 0.165293 0.161770 0.119212 -0.142273 -0.194195 -0.175892 -0.146137 -0.143144 0.142030 0.146433 0.141251 0.141458 0.140329 0.167961 -0.00000 5.6998 2.5654 5.9682 8.6423 -150.1980 -164.4923 -205.9599 -13.8090 3.4786 1.3922 23.3520 9.0578 -32.4098 -13.8090 3.4786 1.3922 212.7970 80.0594 42.5673 -55.9398 35.1526 41.1870 -30.3453 6.1514 16.7093 -7.4756 -12091.0987 -4354.3783 -2318.3350 -330.5585 100.6088 -334.7584 -47.3593 -17.1079 -6.8561 -2718.1769 -2966.6806 -1251.9830 -20.9229 -62.0791 -100.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.7372773 6.184E-9 9.222E-7 15.7162742,5.3120139,-21.028288,-11.2602397,-0.5846142,9.5405004 C01 [X(C26H25N1O5S1)] 2.3153329 0.132641 2.4864674 438.3468999999997 AuxInfo=1/0/N:27,31,5,6,2,3,21,22,20,19,11,18,10,17,4,7,13,15,16,14;37,48,51,52,50,49,44,34,47,41,42,36,43/E:(7,8)(9,10)(18,19);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1;2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:58HC3C3C3C3C3C3HHC3C3HNSO1O1C3C3C3C3C3C3HHHHCHHHC3HHC3HOCHHHC3O1OCHHC3C3C3C3C3C3HHHHHH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s4;s10;s11;s7s11;s13;s14;s14;s14;;s17;s17;s18s20;s18s19;s19;s20;s21;s22;s18;s27;s27;s27;s10;s31;s31;;s34;s34;s36;s37;s37;s37;s34;s41;s41;s43;s44;s44;s44;;s47;s47;s48s50;s48s49;s49;s50;s51;s52;s48;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-87 VKOJASOY Molecule Name ES64L-G16RevA.03 RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,30=1/3 99//99 Molecule Name Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "B-ts-dias.chk" PT42341.200S 2019-12-10T08:07:50.000+01:00 507.577 -75.518 459.026 18.226 -34.067 307.780 592.635 -84.724 588.813 19.166 -33.328 402.616 -89.13827 -19.17669 -19.16671 -19.16594 -19.16475 -19.14254 -14.40488 -10.27437 -10.27375 -10.24306 -10.23809 -10.23475 -10.23444 -10.23362 -10.22104 -10.22006 -10.21905 -10.20764 -10.20711 -10.20676 -10.20407 -10.20393 -10.20115 -10.19892 -10.19750 -10.19427 -10.19297 -10.19051 -10.18773 -10.18716 -10.18667 -10.18642 -10.18397 -8.16261 -6.12817 -6.12678 -6.12527 -1.13423 -1.07433 -1.05362 -1.02474 -1.00030 -0.98138 -0.88346 -0.85853 -0.85119 -0.82238 -0.80120 -0.77442 -0.76853 -0.75756 -0.74607 -0.74454 -0.73994 -0.73279 -0.70043 -0.68722 -0.65829 -0.64928 -0.63736 -0.63067 -0.61172 -0.60351 -0.58483 -0.58331 -0.57044 -0.55791 -0.55405 -0.52666 -0.51779 -0.51522 -0.50679 -0.49478 -0.48985 -0.48701 -0.48530 -0.47721 -0.47051 -0.46619 -0.46078 -0.45846 -0.45551 -0.45259 -0.44554 -0.44227 -0.44158 -0.43013 -0.42914 -0.42562 -0.42279 -0.41582 -0.41279 -0.40038 -0.39636 -0.39367 -0.39090 -0.38021 -0.37574 -0.37050 -0.36564 -0.36037 -0.36029 -0.35503 -0.34820 -0.34536 -0.34297 -0.33867 -0.33744 -0.32933 -0.32513 -0.32412 -0.31802 -0.30205 -0.29037 -0.27881 -0.27287 -0.26715 -0.24835 -0.24748 -0.24089 -0.22614 -0.18254 -0.05754 -0.04463 -0.02321 -0.01433 -0.00108 0.00133 0.00485 0.04180 0.04785 0.06378 0.07556 0.08598 0.09187 0.09916 0.10380 0.11352 0.11417 0.11731 0.12359 0.12609 0.12679 0.13378 0.13707 0.13878 0.14334 0.14927 0.15498 0.15905 0.16119 0.16480 0.16816 0.17063 0.17577 0.17686 0.17743 0.18785 0.19043 0.19142 0.19321 0.19835 0.20122 0.20827 0.21294 0.22311 0.22625 0.24031 0.24594 0.26167 0.26933 0.28090 0.28424 0.28933 0.30265 0.30961 0.31039 0.31167 0.32358 0.32754 0.33284 0.33722 0.34072 0.34237 0.35549 0.36197 0.38276 0.40038 0.40873 0.42101 0.42710 0.44951 0.46971 0.47263 0.47419 0.49008 0.49500 0.50268 0.50576 0.51100 0.52272 0.52476 0.52767 0.53104 0.53828 0.54045 0.54167 0.54458 0.54871 0.55437 0.55955 0.56441 0.56884 0.57255 0.57477 0.57518 0.57927 0.58178 0.58529 0.58669 0.59149 0.59367 0.59749 0.59876 0.60202 0.60806 0.60903 0.61110 0.61410 0.61595 0.61842 0.62070 0.62298 0.62902 0.63087 0.63423 0.65217 0.66209 0.66578 0.67020 0.67476 0.68602 0.69379 0.69913 0.70949 0.71310 0.72185 0.72759 0.73789 0.74195 0.75165 0.75597 0.76342 0.76708 0.77101 0.77749 0.79477 0.80008 0.80608 0.81281 0.82079 0.82755 0.83051 0.83347 0.83934 0.84157 0.84395 0.84680 0.84984 0.85397 0.85536 0.86180 0.86517 0.87052 0.87951 0.88246 0.88706 0.88808 0.89915 0.90056 0.90883 0.90948 0.91438 0.92093 0.92481 0.93261 0.94135 0.94278 0.94666 0.94907 0.95594 0.96239 0.96619 0.96791 0.97379 0.98867 0.99431 1.00318 1.00820 1.01605 1.01860 1.02837 1.02904 1.05007 1.06150 1.06587 1.07286 1.08520 1.09532 1.10053 1.11228 1.11753 1.12337 1.13312 1.13983 1.14261 1.15214 1.16027 1.16401 1.16918 1.17682 1.18320 1.19578 1.20086 1.21112 1.21292 1.21871 1.23459 1.24235 1.25449 1.26367 1.26713 1.28101 1.28324 1.29616 1.31419 1.32303 1.33592 1.34395 1.37287 1.37773 1.38303 1.39034 1.40515 1.40969 1.42052 1.42758 1.43369 1.43595 1.43858 1.44437 1.44750 1.44906 1.45168 1.46492 1.47435 1.48127 1.48777 1.48992 1.49168 1.49669 1.49774 1.50488 1.51619 1.53226 1.55154 1.55368 1.57334 1.58734 1.61511 1.62827 1.63917 1.65121 1.68997 1.70995 1.72271 1.73627 1.74645 1.75054 1.76114 1.76465 1.77303 1.78627 1.79147 1.79597 1.80017 1.81002 1.82075 1.82423 1.82790 1.84031 1.84222 1.84831 1.86033 1.87914 1.88751 1.89472 1.89773 1.90305 1.90946 1.91305 1.92420 1.92829 1.93336 1.93885 1.95114 1.95615 1.96020 1.96757 1.97557 1.98075 1.98683 1.99065 2.00453 2.01690 2.01874 2.03037 2.05540 2.05966 2.06225 2.06474 2.07121 2.07837 2.08740 2.09661 2.10168 2.10917 2.11147 2.11889 2.12141 2.13380 2.13467 2.14240 2.14747 2.15099 2.15930 2.16202 2.16460 2.18297 2.19385 2.20671 2.20788 2.21835 2.23367 2.24513 2.24997 2.26439 2.26777 2.27003 2.27643 2.28475 2.29473 2.30091 2.31062 2.31243 2.31610 2.33973 2.35238 2.36651 2.37284 2.38298 2.39542 2.40418 2.41015 2.42904 2.48618 2.49912 2.51108 2.51593 2.54958 2.56446 2.57111 2.57884 2.58570 2.59797 2.60292 2.62590 2.63149 2.63514 2.65282 2.65385 2.66268 2.66909 2.67646 2.68391 2.69558 2.72263 2.72945 2.74456 2.74949 2.75224 2.75857 2.76352 2.77050 2.78360 2.78877 2.81431 2.83043 2.83955 2.84751 2.86384 2.87302 2.88135 2.93985 2.95353 3.00522 3.02401 3.03777 3.05222 3.06215 3.17440 3.22572 3.25973 3.36455 3.41340 3.43605 3.78566 3.92852 4.02106 4.07719 4.08712 4.08875 4.09054 4.10317 4.11410 4.11928 4.12731 4.13468 4.14043 4.16606 4.19743 4.22020 4.24500 4.26452 4.28930 4.30089 4.32236 4.33298 4.36617 4.39273 4.39888 4.41147 4.45210 4.48282 4.61275 4.63306 4.67394 4.70324 4.81220 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 H C C C C C C H H C C H N S O O C C C C C C H H H H C H H H C H H C H O C H H H C O O C H H C C C C C C H H H H H H 0.153769 -0.217540 -0.168767 0.083689 -0.143358 -0.159980 0.314676 0.147072 0.150908 0.118581 0.113198 0.206170 -0.696745 1.273938 -0.559117 -0.548807 -0.160382 0.177355 -0.137430 -0.141625 -0.183096 -0.178479 0.183050 0.188041 0.160309 0.160756 -0.533398 0.172562 0.183239 0.175962 -0.415321 0.173238 0.173332 0.037122 0.154049 -0.455587 -0.215793 0.175680 0.158978 0.158177 0.567401 -0.555394 -0.510806 -0.103722 0.165293 0.161770 0.119212 -0.142274 -0.194195 -0.175892 -0.146137 -0.143144 0.142030 0.146433 0.141251 0.141458 0.140329 0.167961 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 11 13 14 15 16 17 18 19 20 21 22 27 31 34 36 37 41 42 43 44 47 48 49 50 51 52 C C C C C C C C N S O O C C C C C C C C C O C C O O C C C C C C C -0.063771 -0.000807 0.083689 0.003714 -0.009072 0.314676 0.118581 0.319368 -0.696745 1.273938 -0.559117 -0.548807 -0.160382 0.177355 0.045620 0.046417 -0.022786 -0.017724 -0.001636 -0.068751 0.191171 -0.455587 0.277042 0.567401 -0.555394 -0.510806 0.223341 0.119212 -0.001945 -0.052165 -0.029459 -0.004887 -0.001685 0.00000 5.6998 2.5654 5.9682 8.6423 -150.1979 -164.4922 -205.9598 -13.8091 3.4786 1.3922 23.3521 9.0578 -32.4098 -13.8091 3.4786 1.3922 212.7970 80.0595 42.5674 -55.9399 35.1527 41.1869 -30.3452 6.1514 16.7093 -7.4756 -12091.0949 -4354.3775 -2318.3343 -330.5588 100.6091 -334.7585 -47.3592 -17.1080 -6.8562 -2718.1764 -2966.6805 -1251.9828 -20.9230 -62.0791 -100.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.7372773 4.64E-9 9.235E-7 0.458028 0.4886861 15.7162997,5.3120086,-21.0283083,-11.2602943,-0.5846323,9.5404971 C01 [X(C26H25N1O5S1)] 2.3153241 0.1326418 2.4864714 0.0790986 0.0450522 0.090388 0.0493072 0.0390643 -0.0986712 0.0756314 -0.0506858 -0.0110336 -0.0722491 -0.0153453 -0.1282605 0.0475442 0.0391499 0.0848117 -0.1171731 -0.0002763 0.056634 -0.0871451 -0.060613 -0.0497138 -0.0973305 -0.1216335 0.1526665 -0.1342464 0.1202223 -0.0927742 -0.0166184 -0.190547 0.1971034 -0.2514165 0.2975201 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0.1224698 0.1247425 0.0545101 0.0687512 0.0757787 0.0809232 -0.041737 0.0768495 -0.0764376 0.0236112 495.6464674|-79.5355196|477.0596452|-7.4534303|14.7630776|301.6761867 438.3468999999997 AuxInfo=1/0/N:27,31,5,6,2,3,21,22,20,19,11,18,10,17,4,7,13,15,16,14;37,48,51,52,50,49,44,34,47,41,42,36,43/E:(7,8)(9,10)(18,19);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1;2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:58HC3C3C3C3C3C3HHC3C3HNSO1O1C3C3C3C3C3C3HHHHCHHHC3HHC3HOCHHHC3O1OCHHC3C3C3C3C3C3HHHHHH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s4;s10;s11;s7s11;s13;s14;s14;s14;;s17;s17;s18s20;s18s19;s19;s20;s21;s22;s18;s27;s27;s27;s10;s31;s31;;s34;s34;s36;s37;s37;s37;s34;s41;s41;s43;s44;s44;s44;;s47;s47;s48s50;s48s49;s49;s50;s51;s52;s48;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;