Gaussian 09 GINC-ARGUS34 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) FOpt # opt freq 6-31++g(d,p) scrf=(solvent=water) maxdisk=200GB geom=connectivity m062x g09 /opt/ciceco/g09d01_prebuilt/g09/l1.exe "/scratch_p/tlpgalvao/scratch_gaussian/i55_1/Gau-76364.inp" -scrdir="/scratch_p/tlpgalvao/scratch_gaussian/i55_1/" -89.96681 -89.96680 -19.71266 -19.71265 -19.68560 -19.68560 -14.89678 -14.89678 -14.86441 -14.86441 -14.84939 -14.84939 -14.81726 -14.81726 -10.73486 -10.73485 -10.67621 -10.67621 -10.64048 -10.64048 -8.31222 -8.31221 -6.23317 -6.23316 -6.23060 -6.23060 -6.22602 -6.22601 -1.29472 -1.29439 -1.27921 -1.26678 -1.18649 -1.17207 -1.09618 -1.09596 -1.02960 -1.02955 -0.91122 -0.90632 -0.87374 -0.87238 -0.78150 -0.77533 -0.76972 -0.75837 -0.71004 -0.70629 -0.66445 -0.64033 -0.63443 -0.62885 -0.62611 -0.59373 -0.59147 -0.58672 -0.58323 -0.57266 -0.54868 -0.54725 -0.52103 -0.50893 -0.50546 -0.48973 -0.48908 -0.48368 -0.45491 -0.45466 -0.43440 -0.42266 -0.41409 -0.41358 -0.40766 -0.40750 -0.39891 -0.38835 -0.38814 -0.38547 -0.37853 -0.37844 -0.33755 -0.33745 -0.01111 -0.00678 -0.00349 0.00104 0.00324 0.01579 0.01608 0.01695 0.02089 0.02542 0.03155 0.03156 0.03719 0.04197 0.04440 0.05258 0.05535 0.05771 0.05823 0.06176 0.06829 0.07302 0.07303 0.08084 0.08763 0.08974 0.09141 0.09343 0.09828 0.10077 0.10336 0.11395 0.11766 0.12010 0.12243 0.12437 0.12507 0.13078 0.13142 0.13165 0.14087 0.14499 0.14804 0.14895 0.15698 0.15989 0.16765 0.17116 0.17160 0.17748 0.18344 0.18512 0.18821 0.18975 0.20527 0.21076 0.21283 0.21680 0.22011 0.22187 0.22511 0.22784 0.23190 0.23291 0.23384 0.23582 0.23900 0.24277 0.24928 0.24976 0.25554 0.25634 0.25725 0.26615 0.26923 0.27323 0.27719 0.28485 0.28630 0.29645 0.30052 0.30338 0.30642 0.30839 0.31130 0.31358 0.32344 0.32857 0.33132 0.33299 0.34370 0.34391 0.34634 0.35363 0.35543 0.35972 0.36174 0.36509 0.36958 0.37633 0.38301 0.38426 0.38698 0.39934 0.40973 0.40988 0.43203 0.43730 0.44302 0.44445 0.44617 0.46212 0.46248 0.46818 0.47017 0.47151 0.48683 0.50007 0.52573 0.54161 0.54289 0.55087 0.55377 0.57445 0.59108 0.59260 0.60498 0.60989 0.65983 0.66291 0.66719 0.67506 0.72223 0.73930 0.74432 0.76717 0.77254 0.78165 0.78650 0.80037 0.82317 0.84119 0.84397 0.85060 0.85449 0.86040 0.88208 0.88903 0.89196 0.89851 0.90628 0.91745 0.91878 0.93031 0.93150 0.93196 0.95333 0.95418 0.96518 0.96609 0.98898 0.99326 1.00048 1.00767 1.02178 1.02514 1.03367 1.03964 1.04703 1.04948 1.05603 1.05839 1.06147 1.06757 1.07583 1.08035 1.08662 1.10562 1.13387 1.13567 1.15388 1.15935 1.20794 1.20977 1.23246 1.24502 1.24842 1.25611 1.25810 1.26720 1.28219 1.29420 1.29859 1.31408 1.33397 1.33563 1.34034 1.35253 1.36155 1.36894 1.37577 1.37668 1.38938 1.39943 1.41265 1.41889 1.42408 1.43138 1.43140 1.43553 1.44459 1.44778 1.44830 1.46902 1.48881 1.48983 1.52655 1.54041 1.55660 1.55897 1.59246 1.59287 1.61216 1.61814 1.62248 1.62406 1.64203 1.64621 1.66205 1.66942 1.67576 1.69345 1.70572 1.74292 1.75097 1.80467 1.80477 1.81406 1.81553 1.82045 1.87258 1.87496 1.88189 1.88645 1.89080 1.90072 1.94166 1.94509 1.96915 1.96966 1.99275 2.00068 2.02033 2.02560 2.05104 2.05437 2.09667 2.10356 2.12877 2.12913 2.13748 2.16803 2.17319 2.19528 2.19759 2.22236 2.24736 2.24784 2.26982 2.27247 2.28830 2.29274 2.29545 2.29838 2.32468 2.34567 2.36440 2.37308 2.40604 2.40996 2.44511 2.44862 2.45048 2.47071 2.47935 2.48125 2.49644 2.49916 2.51474 2.52292 2.53046 2.56139 2.59388 2.61350 2.63502 2.63584 2.66212 2.66586 2.70313 2.71662 2.73184 2.73404 2.75142 2.75366 2.76171 2.76359 2.77985 2.78346 2.81281 2.81351 2.83872 2.84196 2.88111 2.88762 2.93923 2.94079 3.01228 3.01235 3.02312 3.04198 3.06564 3.06923 3.14981 3.15794 3.16801 3.20319 3.24963 3.29868 3.34855 3.35348 3.45588 3.45915 3.69778 3.71410 4.02536 4.02735 4.06158 4.06249 4.09685 4.11346 4.22936 4.24792 4.30177 4.31622 4.39616 4.42169 4.42552 4.44103 4.52844 4.61638 4.67077 4.67636 4.73166 4.79160 1-A. -0.0002 6.1918 -0.0029 6.1918 -199.0491 -128.9495 -125.5992 0.0222 56.8675 -0.0026 -47.8498 22.2498 25.6001 0.0222 56.8675 -0.0026 -0.0395 44.1380 -0.0071 0.0008 180.7048 -0.0780 -0.0044 1.9024 -0.0141 15.9210 -15641.8725 -1266.0493 -729.7164 0.5915 1427.4522 0.1436 0.0077 169.7721 -0.0138 -2384.0318 -2171.2151 -324.0440 0.0482 140.6089 -0.0374 PT56856.800S 2018-11-27T13:25:15.000+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 N C N C N S N C O O H H H H N C N C N S N C O O H H H H 0.104747 -0.389718 -0.149957 -0.227873 -0.013027 0.287282 -0.178308 0.342748 -0.525415 -0.441156 0.268892 0.276039 0.121624 0.524148 0.104764 -0.389743 -0.149886 -0.227879 -0.012973 0.287174 -0.178396 0.342798 -0.525463 -0.441184 0.268921 0.276031 0.121647 0.524163 0.00000 -89.96845 -89.96795 -19.71496 -19.70572 -19.68015 -19.67386 -14.89629 -14.89523 -14.86403 -14.86331 -14.84943 -14.84876 -14.81643 -14.81584 -10.73250 -10.72576 -10.67708 -10.67632 -10.64083 -10.63811 -8.31387 -8.31338 -6.23480 -6.23431 -6.23225 -6.23176 -6.22767 -6.22719 -1.29400 -1.29305 -1.27269 -1.26132 -1.18205 -1.17175 -1.09584 -1.09465 -1.02995 -1.02923 -0.90936 -0.90557 -0.87449 -0.87318 -0.77807 -0.77475 -0.76714 -0.75869 -0.70798 -0.70345 -0.65196 -0.64178 -0.63139 -0.62660 -0.62368 -0.59464 -0.58834 -0.58157 -0.57604 -0.57084 -0.54760 -0.54608 -0.52151 -0.50723 -0.50293 -0.48984 -0.48902 -0.48339 -0.45443 -0.45385 -0.43051 -0.42141 -0.41570 -0.40902 -0.40815 -0.40494 -0.39474 -0.38952 -0.38892 -0.38252 -0.38194 -0.37644 -0.33382 -0.33321 -0.01066 -0.00542 -0.00251 0.00338 0.00350 0.01357 0.01741 0.01988 0.02119 0.02630 0.03069 0.03335 0.03860 0.04295 0.04531 0.05105 0.05557 0.05742 0.05835 0.05944 0.06817 0.07224 0.07505 0.08043 0.08830 0.09113 0.09188 0.09365 0.09782 0.10022 0.10282 0.11320 0.11810 0.11933 0.12300 0.12502 0.12800 0.13009 0.13199 0.13213 0.14173 0.14405 0.14701 0.14842 0.15719 0.15898 0.16561 0.16816 0.17014 0.17931 0.18311 0.18713 0.18799 0.19337 0.19846 0.20693 0.20840 0.21616 0.21876 0.22285 0.22493 0.22642 0.22983 0.23256 0.23406 0.23624 0.23719 0.24133 0.24776 0.24888 0.25249 0.25436 0.26117 0.26780 0.27640 0.28068 0.28378 0.28817 0.28973 0.29072 0.29992 0.30536 0.30691 0.30802 0.31379 0.31702 0.31816 0.32323 0.32775 0.33187 0.33680 0.34135 0.34532 0.35109 0.35736 0.35872 0.36034 0.36159 0.36748 0.36974 0.38065 0.38333 0.38382 0.39844 0.40291 0.41344 0.42485 0.42855 0.43382 0.44311 0.44596 0.45460 0.45941 0.46544 0.46736 0.47047 0.48573 0.50850 0.52290 0.53434 0.54163 0.54771 0.54953 0.58113 0.58672 0.59547 0.60686 0.61159 0.65396 0.66019 0.66801 0.68957 0.72134 0.72507 0.75206 0.76215 0.77451 0.77873 0.78666 0.79911 0.81460 0.84351 0.84391 0.84830 0.86584 0.86690 0.87870 0.88838 0.89342 0.89880 0.90216 0.91972 0.92074 0.93003 0.93451 0.95397 0.95610 0.96389 0.96515 0.98794 0.98991 1.00014 1.00399 1.00510 1.02838 1.03124 1.03461 1.04355 1.04750 1.04982 1.05840 1.06015 1.06137 1.07608 1.08396 1.08700 1.09013 1.10401 1.13470 1.14040 1.15202 1.16471 1.20064 1.21678 1.23357 1.23997 1.25180 1.25778 1.26318 1.26828 1.27705 1.29024 1.29474 1.30648 1.31176 1.33499 1.33970 1.35584 1.36444 1.36826 1.37357 1.37732 1.38274 1.39791 1.41356 1.41506 1.42248 1.42678 1.42933 1.43436 1.43964 1.44781 1.46253 1.47014 1.47555 1.51053 1.51210 1.52450 1.55425 1.57956 1.59925 1.60885 1.61290 1.62180 1.62198 1.62692 1.62962 1.63623 1.65986 1.66166 1.67472 1.69369 1.70182 1.73103 1.76263 1.76984 1.80685 1.81539 1.82676 1.83480 1.85866 1.86975 1.88989 1.90295 1.90921 1.91745 1.94378 1.94609 1.96031 1.96986 2.00427 2.00719 2.02535 2.03109 2.05321 2.05534 2.10416 2.10580 2.13044 2.13187 2.13759 2.15298 2.17081 2.19016 2.19608 2.19774 2.24762 2.24973 2.26922 2.27320 2.28980 2.29264 2.29382 2.29777 2.33866 2.34577 2.36952 2.37243 2.38942 2.40357 2.44839 2.45041 2.46914 2.47146 2.48049 2.48511 2.49109 2.50660 2.51480 2.51686 2.55660 2.57636 2.58496 2.60113 2.60767 2.63893 2.64168 2.66559 2.66995 2.70903 2.72777 2.74015 2.74441 2.74738 2.75483 2.76719 2.77085 2.77852 2.81503 2.81566 2.83760 2.84783 2.88121 2.89045 2.93858 2.94570 3.01191 3.01473 3.04065 3.05260 3.06766 3.07480 3.15607 3.16200 3.16801 3.20924 3.27165 3.33281 3.34548 3.35239 3.45769 3.46002 3.64674 3.71005 4.02165 4.02525 4.05008 4.05956 4.10824 4.11772 4.23758 4.24131 4.29198 4.30263 4.37600 4.42013 4.42578 4.43532 4.51983 4.52420 4.61897 4.63325 4.75020 4.76053 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 N C N C N S N C O O H H H H N C N C N S N C O O H H H H 0.052271 -0.375327 -0.138830 -0.079112 -0.003042 0.311860 -0.186019 0.138502 -0.449329 -0.428108 0.276115 0.274132 0.108549 0.493694 0.051957 -0.360911 -0.144496 -0.097304 -0.013009 0.309558 -0.176345 0.168669 -0.459897 -0.446781 0.270570 0.272130 0.109032 0.521471 0.00000 0.8504 4.8074 0.7539 4.9399 -192.4384 -129.1005 -124.6658 -2.9652 58.7454 -0.7358 -43.7035 19.6344 24.0691 -2.9652 58.7454 -0.7358 37.2591 30.7363 4.6002 1.7170 128.6789 15.3523 -3.9823 4.9564 2.6313 11.5799 -14180.9147 -1313.4734 -880.2421 -71.5521 1414.8977 -22.8331 -4.9825 193.4379 0.6489 -2253.0105 -2047.6654 -343.4870 -11.1735 149.9369 2.3798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1768.3068675 4.816E-9 5.863E-6 -54.7126708,12.7673421,41.9453288,-16.6493929,-0.9802433,1.4841508 C01 [X(C6H8N8O4S2)] -0.550977 2.3675808 -0.1591238 @ 312.24539999999996 AuxInfo=1/0/N:4,8,2,5,7,3,1,10,9,6;18,22,16,19,21,17,15,24,23,20/CRV:2*2.3,3.3,4.2,5.2,6.2,9.1/rA:28NC3N2CN2SN2C3O1OHHHHNC3N2CN2SN2C3O1OHHHH/rB:s1;s1;s1;s2;s2;s3s5;s4;s8;s8;s4;s4;s6;s10;;s15;s15;s15;s16;s16;s17s19;s18;s22;s22;s18;s18;s20;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-ARGUS34 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Freq 2 eq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Fr 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-55,116=1,140=1/1,2,3 4/5=101/1 5/5=2,53=1,98=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 Title Card Required Redundant internal coordinates found in file. Structure from the checkpoint file: "/scratch_p/tlpgalvao/scratch_gaussian/i55_1/Gau-76365.chk" PT15676.500S 2018-11-27T13:36:20.000+01:00 -89.96681 -89.96680 -19.71266 -19.71265 -19.68560 -19.68560 -14.89678 -14.89678 -14.86441 -14.86441 -14.84939 -14.84939 -14.81726 -14.81726 -10.73486 -10.73485 -10.67621 -10.67621 -10.64048 -10.64048 -8.31222 -8.31221 -6.23317 -6.23316 -6.23060 -6.23060 -6.22602 -6.22601 -1.29472 -1.29439 -1.27921 -1.26678 -1.18649 -1.17207 -1.09618 -1.09596 -1.02960 -1.02955 -0.91122 -0.90632 -0.87374 -0.87238 -0.78150 -0.77533 -0.76972 -0.75837 -0.71004 -0.70629 -0.66445 -0.64033 -0.63443 -0.62885 -0.62611 -0.59373 -0.59147 -0.58672 -0.58323 -0.57266 -0.54868 -0.54725 -0.52103 -0.50893 -0.50546 -0.48973 -0.48908 -0.48368 -0.45491 -0.45466 -0.43440 -0.42266 -0.41409 -0.41358 -0.40766 -0.40750 -0.39891 -0.38835 -0.38814 -0.38547 -0.37853 -0.37844 -0.33755 -0.33745 -0.01111 -0.00678 -0.00349 0.00104 0.00324 0.01579 0.01608 0.01695 0.02089 0.02542 0.03155 0.03156 0.03719 0.04197 0.04440 0.05258 0.05535 0.05771 0.05823 0.06176 0.06829 0.07302 0.07303 0.08084 0.08763 0.08974 0.09141 0.09343 0.09828 0.10077 0.10336 0.11395 0.11766 0.12010 0.12243 0.12437 0.12507 0.13078 0.13142 0.13165 0.14087 0.14499 0.14804 0.14895 0.15698 0.15989 0.16765 0.17116 0.17160 0.17748 0.18344 0.18512 0.18821 0.18975 0.20527 0.21076 0.21283 0.21680 0.22011 0.22187 0.22511 0.22784 0.23190 0.23291 0.23384 0.23582 0.23900 0.24277 0.24928 0.24976 0.25554 0.25634 0.25725 0.26615 0.26923 0.27323 0.27719 0.28485 0.28630 0.29645 0.30052 0.30338 0.30642 0.30839 0.31130 0.31358 0.32344 0.32857 0.33132 0.33299 0.34370 0.34391 0.34634 0.35363 0.35543 0.35972 0.36174 0.36509 0.36958 0.37633 0.38301 0.38426 0.38698 0.39934 0.40973 0.40988 0.43203 0.43730 0.44302 0.44445 0.44617 0.46212 0.46248 0.46818 0.47017 0.47151 0.48683 0.50007 0.52573 0.54161 0.54289 0.55087 0.55377 0.57445 0.59108 0.59260 0.60498 0.60989 0.65983 0.66291 0.66719 0.67506 0.72223 0.73930 0.74432 0.76717 0.77254 0.78165 0.78650 0.80037 0.82317 0.84119 0.84397 0.85060 0.85449 0.86040 0.88208 0.88903 0.89196 0.89851 0.90628 0.91745 0.91878 0.93031 0.93150 0.93196 0.95333 0.95418 0.96518 0.96609 0.98898 0.99326 1.00048 1.00767 1.02178 1.02514 1.03367 1.03964 1.04703 1.04948 1.05603 1.05839 1.06147 1.06757 1.07583 1.08035 1.08662 1.10562 1.13387 1.13567 1.15388 1.15935 1.20794 1.20977 1.23246 1.24502 1.24842 1.25611 1.25810 1.26720 1.28219 1.29420 1.29859 1.31408 1.33397 1.33563 1.34034 1.35253 1.36155 1.36894 1.37577 1.37668 1.38938 1.39943 1.41265 1.41889 1.42408 1.43138 1.43140 1.43553 1.44459 1.44778 1.44830 1.46902 1.48881 1.48983 1.52655 1.54041 1.55660 1.55897 1.59246 1.59287 1.61216 1.61814 1.62248 1.62406 1.64203 1.64621 1.66205 1.66942 1.67576 1.69345 1.70572 1.74292 1.75097 1.80467 1.80477 1.81406 1.81553 1.82045 1.87258 1.87496 1.88189 1.88645 1.89080 1.90072 1.94166 1.94509 1.96915 1.96966 1.99275 2.00068 2.02033 2.02560 2.05104 2.05437 2.09667 2.10356 2.12877 2.12913 2.13748 2.16803 2.17319 2.19528 2.19759 2.22236 2.24736 2.24784 2.26982 2.27247 2.28830 2.29274 2.29545 2.29838 2.32468 2.34567 2.36440 2.37308 2.40604 2.40996 2.44511 2.44862 2.45048 2.47071 2.47935 2.48125 2.49644 2.49916 2.51474 2.52292 2.53046 2.56139 2.59388 2.61350 2.63502 2.63584 2.66212 2.66586 2.70313 2.71662 2.73184 2.73404 2.75142 2.75366 2.76171 2.76359 2.77985 2.78346 2.81281 2.81351 2.83872 2.84196 2.88111 2.88762 2.93923 2.94079 3.01228 3.01235 3.02312 3.04198 3.06564 3.06923 3.14981 3.15794 3.16801 3.20319 3.24963 3.29868 3.34855 3.35348 3.45588 3.45915 3.69778 3.71410 4.02536 4.02735 4.06158 4.06249 4.09685 4.11346 4.22936 4.24792 4.30177 4.31622 4.39616 4.42169 4.42552 4.44103 4.52844 4.61638 4.67077 4.67636 4.73166 4.79160 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 N C N C N S N C O O H H H H N C N C N S N C O O H H H H 0.104747 -0.389718 -0.149957 -0.227873 -0.013027 0.287282 -0.178308 0.342748 -0.525415 -0.441156 0.268892 0.276039 0.121624 0.524148 0.104764 -0.389743 -0.149886 -0.227879 -0.012973 0.287174 -0.178396 0.342798 -0.525464 -0.441184 0.268921 0.276031 0.121647 0.524163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 24 N C N C N S N C O O N C N C N S N C O O 0.104747 -0.389718 -0.149957 0.317057 -0.013027 0.408906 -0.178308 0.342748 -0.525415 0.082991 0.104764 -0.389743 -0.149886 0.317073 -0.012973 0.408822 -0.178396 0.342798 -0.525464 0.082979 0.00000 220.356 -0.016 230.006 -30.449 0.007 209.320 195.880 -0.016 218.034 -31.781 0.014 211.715 -0.0002 6.1918 -0.0029 6.1918 -199.0491 -128.9495 -125.5992 0.0222 56.8675 -0.0026 -47.8498 22.2498 25.6001 0.0222 56.8675 -0.0026 -0.0395 44.1379 -0.0071 0.0008 180.7047 -0.0780 -0.0044 1.9024 -0.0141 15.9210 -15641.8735 -1266.0493 -729.7164 0.5915 1427.4525 0.1436 0.0077 169.7721 -0.0138 -2384.0318 -2171.2152 -324.0440 0.0482 140.6089 -0.0374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1768.3068675 2.905E-9 5.863E-6 0.1830007 0.2010862 C01 [X(C6H8N8O4S2)] -0.5509772 2.3675802 -0.1591234 -0.6816579 -0.2214612 0.1455386 -0.3276136 -0.327714 0.0538103 0.2253487 -0.0070917 -0.1186137 0.5962271 0.1411717 -0.0662224 -0.1036491 0.9114664 0.0225672 -0.1302831 -0.205803 0.0953418 0.0058312 0.4177366 0.0155544 0.5108232 -0.2082591 -0.0892277 -0.022715 -0.1221568 -0.1385188 0.7071131 0.0453679 -0.090151 0.08798 0.1359386 -0.0796036 -0.3237619 -0.098992 -0.0725833 -0.4587419 -0.1580944 0.0145895 0.0006848 -0.7248119 -0.0807845 0.0554841 0.0241471 -0.2508373 -0.0956022 -0.0209514 0.0031134 0.0125159 0.07876 0.1296436 0.0109601 0.2238863 0.1929984 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