Gaussian 16 31-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 164 164 312 312 1433 (6D, 7F) 6-31G(d) RCAM-B3LYP TD-FC 6-31G(d) SP # CAM-B3LYP/6-31g* TD(NStates=64) SCRF=(Solvent=Acetonitrile) 1090.7266000000013 0 1 AuxInfo=1/0/N:1,81,77,32,62,47,78,33,63,48,76,31,61,46,16,28,69,73,39,43,54,58,19,25,70,72,40,42,55,57,79,34,64,49,10,67,37,52,4,13,68,38,53,22,71,41,56,7,66,36,51,75,30,60,45,80,35,65,50,29,74,44,59,26,2,20,8,14,23,5,17,11,3,89,87,86,88,27,9,21,15,6,24,12,18/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,73.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1,85.1/rA:164CNO1C3NO1CNO1CNO1C3NO1C3NO1C3NO1C3NO1C3NO1C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CHHHHOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s19;;;s22;;;s13s25;s5s6s7;s5;s30;s31;s32;s5s33;s8s9s30;s8;s36;s37;s38;s39;s40;s41;s38s42;s11s12s36;s11;s45;s46;s47;s11s48;s14s15s45;s14;s51;s52;s53;s54;s55;s56;s53s57;s17s18s51;s17;s60;s61;s62;s17s63;s20s21s60;s20;s66;s67;s68;s69;s70;s71;s68s72;s23s24s66;s23;s75;s76;s77;s23s78;s26s27s75;s26;;;;;s41s82;s71s83;s56s84;s22s85;s1;s1;s1;s2;s7;s10;s10;s16;s19;s25;s28;s30;s31;s31;s32;s32;s33;s33;s34;s34;s8;s36;s37;s37;s39;s40;s42;s43;s45;s46;s46;s47;s47;s48;s48;s49;s49;s14;s51;s52;s52;s54;s55;s57;s58;s60;s61;s61;s62;s62;s63;s63;s64;s64;s20;s66;s67;s67;s69;s70;s72;s73;s75;s76;s76;s77;s77;s78;s78;s79;s79;s26;s81;s81;s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/64878/iciq75761.jegNlVxzX7/Gau-3441287.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/64878/iciq75761.jegNlVxzX7/" nosave # CAM-B3LYP/6-31g* TD(NStates=64) SCRF=(Solvent=Acetonitrile) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=9,25=1,30=1,70=2201,72=2,74=-40/1,2,3,8 4//1 5/5=2,38=5,53=2/2 8/6=1,10=2,108=64/1 9/41=64,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 PHE_pp-mPIP_low_006.pdb Stoichiometry C63H79N9O13 Framework group C1[X(C63H79N9O13)] Deg. of freedom 486 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1433 A 1433 A 2696 1433 15794.2690173627 164 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090.7266000000013 AuxInfo=1/0/N:1,81,77,32,62,47,78,33,63,48,76,31,61,46,16,28,69,73,39,43,54,58,19,25,70,72,40,42,55,57,79,34,64,49,10,67,37,52,4,13,68,38,53,22,71,41,56,7,66,36,51,75,30,60,45,80,35,65,50,29,74,44,59,26,2,20,8,14,23,5,17,11,3,89,87,86,88,27,9,21,15,6,24,12,18/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,73.1,78.1,79.1,80.1,81.1,82.1,83.1,84.1,85.1/rA:164CNO1C3NO1CNO1CNO1C3NO1C3NO1C3NO1C3NO1C3NO1C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CCC3C3C3C3C3C3C3CCCCCC3CHHHHOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;;s2;;;s7;;;s10;;;s13;;;s16;;;s19;;;s22;;;s13s25;s5s6s7;s5;s30;s31;s32;s5s33;s8s9s30;s8;s36;s37;s38;s39;s40;s41;s38s42;s11s12s36;s11;s45;s46;s47;s11s48;s14s15s45;s14;s51;s52;s53;s54;s55;s56;s53s57;s17s18s51;s17;s60;s61;s62;s17s63;s20s21s60;s20;s66;s67;s68;s69;s70;s71;s68s72;s23s24s66;s23;s75;s76;s77;s23s78;s26s27s75;s26;;;;;s41s82;s71s83;s56s84;s22s85;s1;s1;s1;s2;s7;s10;s10;s16;s19;s25;s28;s30;s31;s31;s32;s32;s33;s33;s34;s34;s8;s36;s37;s37;s39;s40;s42;s43;s45;s46;s46;s47;s47;s48;s48;s49;s49;s14;s51;s52;s52;s54;s55;s57;s58;s60;s61;s61;s62;s62;s63;s63;s64;s64;s20;s66;s67;s67;s69;s70;s72;s73;s75;s76;s76;s77;s77;s78;s78;s79;s79;s26;s81;s81;s81;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0303502 0.0119396 0.0090807 13 -3917.25063630 1 Singlet-A 5.3922 229.93 0.0192 0.000 296 320 -0.26911 312 313 0.53794 312 314 -0.21855 312 316 0.12208 312 320 0.11788 -3917.05247481 2 Singlet-A 5.4012 229.55 0.0225 0.000 297 319 -0.21710 311 313 0.17087 311 314 0.38665 311 315 0.39043 311 316 0.12749 311 319 0.12801 3 Singlet-A 5.4329 228.21 0.0080 0.000 298 317 0.22290 301 317 -0.12061 309 315 -0.12981 309 316 0.11725 310 313 -0.16020 310 314 -0.13754 310 316 0.49468 310 317 -0.14677 4 Singlet-A 5.4346 228.14 0.0272 0.000 299 318 0.15259 300 318 -0.21645 309 314 -0.33512 309 315 0.40242 309 318 -0.15166 310 316 0.18495 5 Singlet-A 5.6144 220.83 0.0004 0.000 298 322 -0.10046 298 326 -0.12881 301 321 0.13948 301 322 -0.12011 301 326 -0.16777 301 328 0.15342 302 322 0.10255 302 323 -0.11817 302 325 0.13673 303 317 -0.10687 303 324 -0.20047 303 325 0.10816 303 326 0.13941 6 Singlet-A 5.6158 220.78 0.0002 0.000 297 325 -0.10159 301 323 0.13274 301 325 -0.12335 301 327 0.10585 302 321 -0.12724 302 324 0.19361 302 325 -0.13063 302 328 -0.19802 303 323 0.19389 303 327 0.12307 303 328 0.11732 7 Singlet-A 5.6166 220.75 0.0171 0.000 301 324 0.19063 301 325 -0.14346 302 323 0.17405 302 326 0.11345 302 327 0.13798 303 321 -0.11714 303 322 0.13668 303 323 -0.10262 303 326 0.10098 303 328 -0.20838 8 Singlet-A 5.6258 220.38 0.0064 0.000 290 327 -0.12546 295 327 0.13012 304 318 0.14855 304 321 0.13732 304 322 0.19957 304 323 0.16915 304 324 0.15785 304 325 -0.10467 304 326 0.19203 304 327 -0.31064 304 328 0.12883 9 Singlet-A 5.6743 218.50 0.0022 0.000 292 322 0.12586 293 323 -0.12158 293 324 -0.12869 293 325 -0.10615 305 325 0.10141 306 321 0.12157 306 322 0.15816 306 327 0.10594 307 321 0.12887 308 322 -0.10609 10 Singlet-A 5.6830 218.17 0.0010 0.000 289 321 -0.10720 291 321 -0.11548 291 325 0.10025 293 319 0.10729 293 321 -0.15055 293 322 -0.13569 293 325 0.11337 305 321 0.14964 305 325 -0.10178 306 324 0.10536 306 325 0.13183 307 321 -0.20479 307 325 0.12328 11 Singlet-A 5.6919 217.83 0.0017 0.000 292 321 0.12978 292 322 -0.12940 292 326 0.11861 293 321 0.15074 306 321 0.14800 306 322 -0.11673 306 326 0.11964 307 321 -0.11873 307 322 0.19269 307 324 -0.13370 307 325 -0.16017 307 326 -0.15014 12 Singlet-A 5.7864 214.27 0.0005 0.000 290 329 -0.12090 295 329 -0.39564 304 329 -0.13193 308 329 0.49917 13 Singlet-A 5.7931 214.02 0.0008 0.000 294 320 0.14790 294 321 -0.11400 294 322 0.20088 294 323 -0.34004 294 324 0.20780 294 326 0.12603 294 327 0.20840 294 328 0.34072 14 Singlet-A 6.1261 202.39 0.0689 0.000 296 313 0.24744 296 314 -0.11280 311 319 -0.16761 312 313 -0.13949 312 317 0.11450 312 320 0.51361 312 323 0.10510 15 Singlet-A 6.1321 202.19 0.3398 0.000 297 314 0.15726 297 315 0.15441 310 317 0.15371 311 318 0.13227 311 319 0.45242 311 320 0.10873 311 321 0.14686 312 320 0.12415 16 Singlet-A 6.1391 201.96 0.0120 0.000 298 316 0.16945 299 315 -0.10598 300 314 -0.12077 300 315 0.14282 309 315 0.11146 309 317 -0.18937 309 318 0.34129 310 316 -0.12385 310 317 -0.29564 310 318 -0.17257 17 Singlet-A 6.1446 201.78 0.1162 0.000 298 316 -0.17125 300 315 0.14578 301 316 0.10462 309 315 0.10024 309 318 0.33381 310 316 0.13614 310 317 0.33986 311 319 -0.15429 18 Singlet-A 6.7972 182.40 0.4063 0.000 305 324 -0.12167 306 323 -0.11223 308 318 -0.21250 308 319 0.10995 308 321 -0.16492 308 322 -0.19881 308 323 -0.15113 308 324 -0.13624 308 326 -0.15121 308 327 0.28084 308 328 -0.12283 19 Singlet-A 6.8186 181.83 0.2526 0.000 305 317 0.16446 305 322 -0.15588 305 324 0.20622 305 325 -0.12479 305 326 -0.10892 306 319 0.13154 306 321 -0.11836 306 323 0.10718 306 325 -0.11808 306 327 0.10218 307 321 -0.12336 307 322 0.11009 307 326 0.15173 307 328 -0.15675 308 318 -0.12764 308 322 -0.10609 308 323 -0.10788 308 324 -0.10392 20 Singlet-A 6.8352 181.39 0.1077 0.000 305 317 -0.11961 305 319 0.13336 305 321 -0.14479 305 323 0.13263 305 326 0.12409 306 319 0.13005 306 320 0.10922 306 321 -0.12403 306 324 0.21093 306 325 -0.12650 306 328 -0.13822 307 319 0.12588 307 322 -0.13381 307 323 0.14442 307 325 -0.14474 307 328 0.10574 21 Singlet-A 6.8531 180.92 0.3162 0.000 305 317 -0.10208 305 320 0.12456 305 321 -0.13231 305 322 0.14564 305 328 -0.13939 306 319 0.11558 306 320 -0.11811 306 322 -0.10434 306 323 0.19479 306 328 0.12755 307 317 0.16003 307 320 0.10778 307 323 -0.17669 307 324 0.23122 307 326 -0.10797 307 328 -0.10831 22 Singlet-A 6.9707 177.87 0.0096 0.000 298 316 0.10455 301 316 -0.13893 301 321 -0.16217 302 319 0.11280 302 322 -0.10256 302 325 0.11070 304 324 -0.10496 304 325 -0.11338 305 325 -0.10844 310 317 0.10161 311 319 -0.10795 23 Singlet-A 6.9866 177.46 0.1650 0.000 297 314 -0.13731 297 315 -0.12535 298 316 0.15840 300 315 0.12312 301 314 0.10608 301 316 -0.12959 303 316 0.10035 304 322 0.10041 305 326 -0.11648 310 317 0.13758 311 319 0.16849 24 Singlet-A 6.9967 177.20 0.6566 0.000 296 313 0.11310 297 315 -0.10701 299 315 0.19441 300 314 0.22064 300 315 -0.20487 304 315 -0.11995 309 318 0.22558 311 319 0.12926 25 Singlet-A 7.0098 176.87 2.0165 0.000 296 313 0.29257 296 314 -0.11949 298 316 -0.20900 301 313 -0.13963 302 313 0.10763 303 313 -0.10299 310 317 -0.16851 312 320 -0.22407 26 Singlet-A 7.0532 175.79 0.2638 0.000 297 314 -0.15789 297 315 -0.17184 298 316 -0.12452 299 314 0.15149 300 315 0.18058 301 316 0.10403 308 315 -0.14509 309 318 -0.14662 310 317 -0.12959 311 319 0.21886 27 Singlet-A 7.0602 175.61 0.0613 0.000 296 313 0.19292 298 316 0.23555 301 321 0.11114 305 316 0.11087 310 317 0.17449 312 320 -0.15065 28 Singlet-A 7.0797 175.13 0.0167 0.000 293 321 0.11597 302 321 -0.11877 304 321 0.11216 305 321 0.18347 308 314 -0.11844 308 315 0.10427 29 Singlet-A 7.1082 174.42 0.0599 0.000 298 317 0.20416 299 318 -0.24024 300 317 -0.12751 300 318 0.32302 301 317 -0.10768 309 314 -0.15708 309 315 0.19117 310 316 -0.13404 30 Singlet-A 7.1171 174.21 0.0208 0.000 296 320 0.25778 297 319 -0.23321 299 319 0.10746 301 319 0.12554 302 320 0.13923 303 320 -0.13079 311 314 -0.13818 311 315 -0.13303 312 313 0.17302 31 Singlet-A 7.1179 174.19 0.1654 0.000 297 319 0.19499 298 317 -0.19499 299 318 -0.10722 300 318 0.11218 302 319 -0.10294 305 321 -0.13245 310 316 0.15116 311 314 0.10056 311 315 0.10009 32 Singlet-A 7.1232 174.06 0.1085 0.000 296 320 0.24120 298 317 -0.21786 300 318 0.11604 301 317 0.12147 303 323 -0.10216 305 321 0.13078 310 316 0.15814 312 313 0.13650 33 Singlet-A 7.1357 173.75 1.2456 0.000 296 320 0.29473 297 319 0.23368 298 317 0.16489 299 319 -0.10777 300 318 -0.13045 301 317 -0.11399 302 319 -0.11468 303 320 -0.11635 310 316 -0.12817 311 314 0.11299 311 315 0.11853 312 313 0.16410 34 Singlet-A 7.1531 173.33 0.0335 0.000 293 325 -0.11923 305 319 -0.11059 305 321 0.11056 305 325 -0.14506 307 321 -0.17575 308 315 -0.13280 311 321 0.23595 311 323 -0.13544 311 324 -0.17603 311 325 0.13833 35 Singlet-A 7.1653 173.03 0.0191 0.000 287 322 -0.10395 288 321 -0.10716 305 322 -0.11771 306 321 -0.17184 307 317 0.10210 307 321 0.11496 307 322 -0.14705 36 Singlet-A 7.1732 172.84 0.0571 0.000 306 322 0.14200 307 321 0.10567 308 314 -0.16711 308 315 0.19722 311 321 0.14515 311 324 -0.11023 311 325 0.11045 37 Singlet-A 7.1836 172.59 0.0354 0.000 287 321 -0.11870 297 314 -0.10007 305 321 -0.15609 306 322 -0.10725 311 321 0.22117 311 323 -0.13880 311 324 -0.18517 311 325 0.19611 311 327 -0.11513 38 Singlet-A 7.1851 172.56 0.0254 0.000 306 322 -0.11795 307 321 -0.11744 308 314 -0.27122 308 315 0.34093 39 Singlet-A 7.1942 172.34 0.0642 0.000 296 313 -0.10054 312 322 -0.18581 312 323 0.44431 312 324 -0.30335 312 327 0.14543 312 328 0.27597 40 Singlet-A 7.2178 171.78 0.0492 0.000 298 316 0.10370 310 321 -0.25747 310 322 0.34007 310 324 -0.29306 310 325 0.14839 310 326 0.27795 310 328 -0.15104 41 Singlet-A 7.2472 171.08 0.0142 0.000 296 313 0.12547 303 313 -0.11219 305 313 0.22829 306 313 -0.35654 306 314 0.13155 307 313 0.35690 307 314 -0.15937 42 Singlet-A 7.2623 170.72 0.0188 0.000 305 314 0.18190 305 315 0.16274 306 313 0.12418 306 314 0.30359 306 315 0.28981 306 316 0.10025 307 314 0.17213 307 315 0.17714 308 314 -0.11203 43 Singlet-A 7.2698 170.55 0.0298 0.000 309 321 0.20898 309 322 0.31457 309 323 0.25464 309 324 0.22770 309 325 -0.11551 309 326 0.20065 309 327 -0.30168 309 328 0.12057 44 Singlet-A 7.2756 170.41 0.0136 0.000 301 316 0.11043 305 313 -0.11963 305 316 0.40816 307 313 0.14837 307 314 0.11180 307 316 -0.37738 45 Singlet-A 7.3891 167.79 0.0041 0.000 295 314 0.10246 295 315 -0.12287 299 314 -0.10416 299 315 0.12170 304 314 -0.33396 304 315 0.38581 304 316 -0.12319 46 Singlet-A 7.4021 167.50 0.0100 0.000 308 317 -0.18625 308 318 0.47426 308 319 -0.12504 308 325 0.11374 308 326 -0.17486 308 327 0.22793 47 Singlet-A 7.4162 167.18 0.0050 0.000 296 313 0.23987 301 313 0.15743 302 313 -0.29015 302 314 0.11877 303 313 0.33598 303 314 -0.13544 307 313 0.10365 48 Singlet-A 7.4350 166.76 0.0018 0.000 297 314 0.17261 297 315 0.17536 298 316 0.12753 301 314 0.11577 301 315 0.14605 301 316 0.14946 302 313 0.10008 302 314 0.20165 302 315 0.18570 302 325 -0.10216 303 314 0.11656 49 Singlet-A 7.4375 166.70 0.0037 0.000 298 316 0.26947 301 313 -0.10525 301 314 -0.11723 301 316 0.20640 302 316 -0.13217 303 316 -0.26145 303 326 -0.10655 50 Singlet-A 7.4538 166.34 0.0018 0.000 290 322 0.10371 295 327 0.10969 304 318 -0.18289 308 318 -0.18141 308 321 0.18990 308 322 0.27305 308 323 0.19791 308 324 0.16204 308 325 0.11007 308 326 -0.14228 308 327 0.17444 51 Singlet-A 7.4683 166.01 0.0013 0.000 305 319 0.15786 305 325 0.11844 306 318 0.10102 306 319 0.23122 306 325 0.26691 307 319 0.13222 307 325 0.19093 308 325 -0.10464 52 Singlet-A 7.4831 165.68 0.0020 0.000 303 316 -0.12136 305 317 -0.14875 305 320 0.18641 305 325 -0.12893 305 326 -0.13089 306 320 -0.21253 307 317 0.21462 307 320 0.15803 307 325 0.13433 307 326 0.19812 53 Singlet-A 7.4856 165.63 0.0007 0.000 303 313 -0.10423 305 317 0.17036 305 320 0.12770 305 325 0.11001 305 326 0.14012 306 317 -0.10328 306 320 -0.25329 306 328 -0.10643 307 320 0.30478 307 328 0.15104 54 Singlet-A 7.5105 165.08 0.0120 0.000 301 317 0.12709 301 321 -0.12779 303 317 -0.13905 305 317 0.28172 305 318 0.12282 305 321 -0.11426 305 322 0.13403 305 324 -0.11579 307 317 -0.24721 307 321 0.14727 307 322 -0.13989 55 Singlet-A 7.5274 164.71 0.2410 0.000 295 329 0.18716 297 329 -0.19698 299 329 -0.40387 300 329 -0.33604 304 329 0.15031 308 329 0.16844 56 Singlet-A 7.5311 164.63 0.0062 0.000 299 329 0.10122 302 319 -0.10253 302 321 -0.12532 305 319 0.14958 305 321 0.11693 306 319 0.25348 306 321 0.18883 306 324 -0.11256 307 319 0.15128 57 Singlet-A 7.5380 164.48 0.0074 0.000 288 323 0.10378 292 328 0.10827 302 328 0.12175 303 320 0.12687 303 328 -0.19716 305 328 0.10875 306 323 0.12784 306 328 -0.12914 307 323 -0.12642 307 324 0.10452 307 328 0.11532 58 Singlet-A 7.5494 164.23 0.0076 0.000 290 318 0.11009 290 322 0.10632 290 326 0.10653 290 327 -0.16825 295 322 -0.11529 295 323 -0.10074 295 329 -0.17109 304 314 0.13704 304 315 -0.14019 304 325 0.14250 304 326 -0.18537 304 327 0.23118 308 327 -0.12101 308 329 -0.15449 59 Singlet-A 7.5726 163.73 0.0138 0.000 290 329 0.11517 295 329 0.28635 299 329 0.19610 300 329 0.10659 304 318 0.16877 308 329 0.30673 60 Singlet-A 7.5753 163.67 0.0100 0.000 295 329 0.19613 299 329 0.14286 301 319 0.10200 302 314 0.10482 302 319 0.11083 302 325 0.11298 304 327 0.10380 305 325 0.11611 306 321 -0.13503 307 321 -0.12232 308 329 0.20934 61 Singlet-A 7.5843 163.48 0.0019 0.000 298 316 0.13351 298 321 -0.11003 301 316 0.11106 301 321 -0.10152 301 326 -0.10343 303 316 -0.12526 303 321 0.10846 303 326 0.13929 305 321 0.17447 305 322 -0.10088 305 325 0.13307 307 322 0.13373 307 325 -0.17298 62 Singlet-A 7.5902 163.35 0.0075 0.000 295 318 -0.14870 295 329 -0.10831 299 318 0.12744 304 317 -0.16268 304 318 0.41020 304 322 -0.15419 304 323 -0.10602 308 318 -0.13092 308 329 -0.13077 63 Singlet-A 7.6043 163.05 0.0044 0.000 296 320 0.15515 301 320 0.12444 302 313 -0.10138 302 320 -0.21768 302 328 -0.11954 303 313 0.11566 303 320 0.23998 303 328 0.14385 306 326 -0.11852 307 326 0.13544 307 327 0.10499 64 Singlet-A 7.6300 162.50 0.0328 0.000 291 326 0.11840 296 320 -0.10223 301 317 -0.10015 302 317 0.11450 302 320 0.11690 303 320 -0.16705 303 322 0.10083 305 325 0.11280 306 326 -0.16525 307 317 -0.15497 307 326 0.20655 307 328 -0.13061 PT231526S 2022-03-31T23:15:29.000 -19.24193 -19.24066 -19.23848 -19.23826 -19.20076 -19.20033 -19.19909 -19.19611 -19.18951 -19.18926 -19.18792 -19.18722 -19.18160 -14.44797 -14.44756 -14.44687 -14.44476 -14.44334 -14.44138 -14.44056 -14.44040 -14.42942 -10.37469 -10.37467 -10.37416 -10.37349 -10.36782 -10.36757 -10.36699 -10.36549 -10.35859 -10.32678 -10.32554 -10.32431 -10.32410 -10.31365 -10.31336 -10.31324 -10.31239 -10.30659 -10.30601 -10.30579 -10.29971 -10.29405 -10.29354 -10.29339 -10.29196 -10.28632 -10.27263 -10.27069 -10.27041 -10.27031 -10.26983 -10.26953 -10.26925 -10.26891 -10.26825 -10.26748 -10.26725 -10.26723 -10.26687 -10.26606 -10.26589 -10.26588 -10.26576 -10.26532 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1.12808 1.13276 1.13536 1.13607 1.13726 1.14340 1.14450 1.14462 1.15310 1.15427 1.15628 1.15829 1.16127 1.16616 1.17122 1.17345 1.17702 1.18172 1.18366 1.18837 1.19361 1.19431 1.20042 1.20372 1.20903 1.21071 1.21251 1.21923 1.22040 1.22373 1.22669 1.23091 1.23267 1.23477 1.23825 1.23926 1.24127 1.24472 1.24974 1.25349 1.25667 1.25733 1.25828 1.26227 1.26445 1.26590 1.26998 1.27247 1.27839 1.28033 1.28129 1.28591 1.28852 1.29288 1.29537 1.30077 1.30171 1.30367 1.30748 1.30855 1.31108 1.31495 1.31873 1.32310 1.32333 1.32686 1.32959 1.33181 1.33454 1.33762 1.33860 1.34305 1.34959 1.35107 1.35464 1.35901 1.36870 1.37171 1.38058 1.38436 1.39113 1.39429 1.40005 1.40595 1.41188 1.41577 1.41820 1.43216 1.43561 1.43847 1.44077 1.44447 1.44910 1.45441 1.45695 1.45947 1.46278 1.46869 1.47415 1.47855 1.48476 1.48536 1.48717 1.48975 1.49057 1.49326 1.49985 1.50339 1.50635 1.51579 1.51616 1.51830 1.52081 1.52184 1.52366 1.52599 1.52662 1.53395 1.53591 1.53822 1.54281 1.54347 1.54718 1.54910 1.55014 1.55159 1.55763 1.55815 1.56228 1.56438 1.56894 1.57296 1.57474 1.57589 1.57802 1.58128 1.58212 1.58345 1.58410 1.59032 1.59547 1.59952 1.60397 1.61433 1.61714 1.62231 1.62803 1.63982 1.64545 1.64766 1.65375 1.65580 1.66239 1.66488 1.66777 1.67299 1.67626 1.67894 1.68193 1.68925 1.69891 1.70311 1.70993 1.71173 1.71944 1.72161 1.72462 1.72863 1.73155 1.73642 1.74009 1.74533 1.75024 1.75733 1.77322 1.77521 1.78217 1.78848 1.79003 1.79526 1.80152 1.80369 1.80602 1.80748 1.82105 1.82975 1.83195 1.83748 1.84250 1.84285 1.84440 1.84519 1.84794 1.84907 1.85149 1.85412 1.85694 1.85887 1.86178 1.86317 1.87041 1.87193 1.87603 1.87887 1.88000 1.88139 1.88670 1.88723 1.88917 1.89006 1.89344 1.89463 1.89728 1.89824 1.90056 1.90151 1.90314 1.90358 1.90545 1.90587 1.90675 1.90862 1.91340 1.91439 1.91930 1.92024 1.92450 1.92677 1.92916 1.93032 1.93376 1.94140 1.94541 1.94609 1.94798 1.95316 1.95494 1.95892 1.96168 1.96551 1.96892 1.97141 1.97282 1.97872 1.98333 1.98414 1.98586 1.98969 1.99175 1.99300 1.99618 1.99900 2.00166 2.00551 2.00757 2.01117 2.01379 2.01525 2.01782 2.01920 2.02103 2.02315 2.02514 2.02596 2.02705 2.02955 2.03231 2.03425 2.03646 2.03873 2.04112 2.04279 2.04415 2.04655 2.04918 2.05207 2.05498 2.05650 2.05879 2.05902 2.05931 2.05972 2.06192 2.06489 2.06876 2.06933 2.07413 2.07676 2.08293 2.08437 2.08724 2.09094 2.09290 2.09778 2.09826 2.10109 2.10717 2.11089 2.11200 2.11813 2.12192 2.12508 2.12957 2.13164 2.13503 2.13752 2.14106 2.14612 2.14630 2.14702 2.14892 2.15040 2.15342 2.15584 2.16040 2.16310 2.16497 2.16860 2.17243 2.17727 2.17921 2.18512 2.18961 2.19016 2.19180 2.19383 2.19494 2.19581 2.19813 2.20470 2.20859 2.21179 2.21476 2.21587 2.21722 2.21921 2.21968 2.22683 2.23281 2.23502 2.23596 2.23883 2.24465 2.24523 2.24624 2.24959 2.25417 2.25816 2.26016 2.26639 2.27468 2.27768 2.27941 2.28252 2.28406 2.28879 2.28964 2.29164 2.29346 2.29576 2.30173 2.31237 2.31594 2.31980 2.32049 2.32281 2.32927 2.33166 2.34299 2.35201 2.35635 2.36005 2.36545 2.36667 2.36879 2.37074 2.37255 2.37923 2.38140 2.38385 2.38481 2.38860 2.39068 2.39129 2.39217 2.40407 2.40861 2.40942 2.40997 2.41480 2.42265 2.42672 2.42867 2.43621 2.43876 2.44067 2.44185 2.44363 2.45270 2.45378 2.45721 2.45883 2.46531 2.46603 2.46730 2.46921 2.47096 2.47984 2.48234 2.48393 2.48617 2.49344 2.49671 2.49812 2.50109 2.50247 2.50570 2.50601 2.51020 2.51281 2.51358 2.51689 2.51885 2.52156 2.52597 2.53027 2.53542 2.53980 2.54541 2.54576 2.54902 2.55105 2.55948 2.56075 2.57058 2.57524 2.57759 2.58376 2.58664 2.58923 2.59461 2.60097 2.60203 2.60374 2.60431 2.60805 2.60855 2.61060 2.61420 2.61715 2.61778 2.62156 2.64778 2.65241 2.65754 2.65960 2.68529 2.68661 2.68733 2.68809 2.68855 2.69307 2.69404 2.69756 2.69927 2.70508 2.71281 2.71301 2.71416 2.71616 2.71822 2.72169 2.72768 2.73200 2.73252 2.73683 2.73980 2.74497 2.75335 2.75714 2.75821 2.75898 2.76267 2.76626 2.76734 2.77028 2.78103 2.78224 2.79297 2.79763 2.79977 2.80581 2.81454 2.82046 2.82101 2.82248 2.82429 2.82940 2.83083 2.83458 2.83836 2.83958 2.84359 2.84693 2.84947 2.85739 2.86144 2.86775 2.87445 2.87600 2.87748 2.88051 2.89858 2.90565 2.91652 2.94023 2.94292 2.94688 2.94888 2.95939 2.96288 2.96364 2.96486 2.97325 2.97969 2.98323 2.98572 2.99120 3.00288 3.01129 3.01805 3.02423 3.04594 3.04696 3.04779 3.05260 3.05295 3.07924 3.08531 3.09612 3.10094 3.10454 3.10820 3.11630 3.12445 3.13391 3.15111 3.15730 3.15797 3.18934 3.19369 3.19455 3.19489 3.24713 3.25558 3.27190 3.27808 3.28346 3.28530 3.29402 3.29662 3.30125 3.51416 3.51540 3.51550 3.51630 3.96658 3.96756 3.97492 3.97865 4.07278 4.08912 4.10071 4.11008 4.11751 4.12264 4.13546 4.15469 4.17308 4.18074 4.18821 4.18988 4.19174 4.19815 4.19909 4.20484 4.20604 4.21045 4.23044 4.24319 4.25317 4.25757 4.26151 4.27742 4.28300 4.28476 4.28722 4.29137 4.29674 4.30778 4.31382 4.34796 4.34939 4.35432 4.35863 4.36053 4.37942 4.39227 4.39876 4.40342 4.40439 4.40795 4.41183 4.41261 4.46498 4.47590 4.48257 4.48315 4.49548 4.51967 4.53001 4.54527 4.55835 4.56035 4.56288 4.56538 4.56849 4.58557 4.59862 4.60774 4.61501 4.65739 4.66224 4.66370 4.66791 4.71388 4.72867 4.74331 4.75499 4.78133 4.78664 4.78829 4.80552 4.81774 4.82770 4.82845 4.82916 4.85634 4.88916 4.92797 4.97391 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 C N O C N O C N O C N O C N O C N O C N O C N O C N O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H O O O O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.539087 -0.598835 -0.562736 0.600164 -0.455681 -0.584561 -0.017346 -0.636701 -0.579369 -0.389737 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