Gaussian 16 28-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/59151/iciq75761.Im1k7974ut/Gau-3129759.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/59151/iciq75761.Im1k7974ut/" 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_027.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 15590.9011603781 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0306054 0.0107535 0.0088614 13 -3917.24044614 1 Singlet-A 5.3533 231.60 0.0289 0.000 298 320 0.14770 301 320 0.22106 312 313 0.31566 312 315 0.41923 312 316 -0.27658 -3917.04371431 2 Singlet-A 5.3546 231.55 0.0165 0.000 297 319 0.12670 302 319 0.19914 303 319 0.16209 311 313 0.20501 311 314 0.52553 311 316 0.17267 3 Singlet-A 5.3894 230.05 0.0202 0.000 299 318 -0.30098 310 313 0.47314 310 314 -0.18304 310 315 -0.29075 310 316 0.15314 4 Singlet-A 5.4718 226.59 0.0099 0.000 298 317 0.11174 300 317 0.24428 301 317 -0.13857 302 317 -0.10841 303 317 0.12376 306 317 0.10310 309 314 -0.18246 309 315 0.28676 309 316 0.44761 5 Singlet-A 5.6541 219.28 0.0028 0.000 292 322 -0.10590 296 321 0.12629 296 322 -0.12881 296 327 -0.11726 297 322 -0.15446 297 326 -0.11860 297 327 -0.10404 298 322 0.13597 298 323 0.10068 298 326 0.10250 301 322 -0.10125 304 324 0.18828 307 322 0.13463 6 Singlet-A 5.6571 219.17 0.0015 0.000 293 324 0.15270 293 328 0.10399 296 321 -0.15833 296 323 -0.11163 296 325 0.12462 298 324 -0.10481 304 323 -0.15666 304 324 0.25492 304 328 0.16025 7 Singlet-A 5.6577 219.14 0.0148 0.000 293 324 -0.11472 296 321 -0.12698 296 323 -0.12321 296 324 -0.10499 296 325 0.15223 298 321 -0.14060 304 322 0.10971 304 324 -0.20055 304 328 -0.12907 8 Singlet-A 5.6662 218.81 0.0067 0.000 294 322 -0.10146 294 326 -0.11913 294 327 0.12229 296 322 0.11312 296 323 -0.12980 296 326 0.11214 296 327 -0.10067 297 322 -0.11318 300 326 -0.10541 300 327 0.10221 303 321 0.13828 303 322 0.17222 303 323 -0.15157 303 326 0.12262 303 327 -0.13246 9 Singlet-A 5.7078 217.22 0.0009 0.000 289 322 0.17512 289 323 0.11709 289 326 -0.17018 289 327 -0.12796 293 322 0.13948 304 326 0.10132 307 321 0.10446 307 322 -0.20794 307 323 -0.14245 307 325 -0.12309 307 326 0.22302 307 327 0.16842 10 Singlet-A 5.7119 217.06 0.0009 0.000 287 322 -0.10154 287 326 0.11520 288 327 -0.10273 300 322 -0.10853 305 322 0.12764 305 323 -0.11422 305 326 -0.14360 305 327 0.11675 306 321 0.14178 306 322 0.13788 306 323 -0.11106 306 326 -0.15352 306 327 0.15632 11 Singlet-A 5.7135 217.00 0.0009 0.000 287 325 -0.13239 288 321 0.12255 288 323 0.10744 288 325 0.13402 292 321 0.15294 292 323 0.10949 301 325 -0.10943 305 321 0.18177 305 323 0.11138 305 325 0.18049 305 327 0.12165 306 321 -0.12257 306 323 -0.11305 306 325 -0.18274 307 321 -0.10151 307 325 -0.13480 12 Singlet-A 5.7927 214.04 0.0006 0.000 290 329 0.18894 294 329 -0.30852 302 329 -0.11159 303 329 -0.17091 308 329 0.51821 13 Singlet-A 5.8102 213.39 0.0007 0.000 295 323 -0.13700 295 324 0.38440 295 328 -0.48895 304 328 0.14566 14 Singlet-A 6.0964 203.37 0.0523 0.000 302 314 -0.15345 303 314 -0.12239 311 319 0.47279 311 320 0.17301 312 319 -0.15165 312 320 0.29714 15 Singlet-A 6.0993 203.28 0.3137 0.000 301 313 -0.10853 301 315 -0.12410 310 318 0.12007 311 319 -0.33570 312 320 0.48486 16 Singlet-A 6.1107 202.90 0.0671 0.000 299 313 0.22660 299 315 -0.12168 310 318 0.59047 312 320 -0.12576 17 Singlet-A 6.1536 201.48 0.1054 0.000 300 315 -0.11294 300 316 -0.17272 301 316 0.10531 309 317 0.57955 18 Singlet-A 6.8012 182.30 0.1848 0.000 302 314 0.10907 303 314 0.11697 308 313 0.11033 308 314 0.29322 308 316 0.10173 308 319 0.13757 308 321 0.19034 308 322 0.23726 308 323 -0.21019 308 326 0.15958 308 327 -0.17267 311 319 0.12066 19 Singlet-A 6.8157 181.91 0.2802 0.000 305 313 0.13753 305 315 0.17069 305 322 0.16552 305 323 0.14841 305 324 0.13565 305 326 0.10953 306 313 -0.10883 306 316 0.12899 306 321 0.18738 306 327 -0.11736 307 315 -0.12087 307 316 0.10454 307 322 -0.11807 308 314 0.11300 312 320 0.10674 20 Singlet-A 6.8315 181.49 0.1655 0.000 299 313 -0.11142 305 316 0.13908 305 321 0.15383 306 316 0.16729 306 321 0.12185 306 324 0.14669 306 325 -0.10234 307 313 -0.12373 307 315 0.15723 307 323 0.11440 307 324 -0.12930 309 317 0.13504 310 318 0.10712 21 Singlet-A 6.8407 181.24 0.7269 0.000 299 313 0.12303 299 315 -0.12155 301 313 -0.11052 301 315 -0.10058 305 315 -0.11427 305 316 0.15336 306 315 0.18936 306 323 0.12412 307 313 0.26083 307 324 0.23450 307 328 0.10898 310 318 -0.14619 312 320 -0.11296 22 Singlet-A 6.9657 177.99 0.9565 0.000 299 313 -0.13111 301 316 0.12431 302 314 0.12431 303 314 0.15031 308 319 -0.12170 308 322 -0.10230 309 317 -0.12001 310 318 0.10860 311 314 0.10030 311 319 0.17056 312 320 -0.13792 23 Singlet-A 6.9775 177.69 0.2396 0.000 299 313 0.13021 301 315 0.10370 302 314 0.16552 302 319 -0.10902 303 314 0.12290 308 319 -0.12282 308 322 -0.12250 308 323 0.11508 310 318 -0.11241 311 314 0.10157 311 319 0.17454 312 320 0.11091 24 Singlet-A 6.9831 177.55 0.5143 0.000 298 316 0.10680 300 316 0.13285 300 317 -0.11744 301 315 -0.13591 301 320 0.10804 305 317 -0.11394 305 320 0.10274 305 321 -0.11438 305 322 0.10240 306 317 -0.13479 306 323 -0.11418 307 324 -0.11929 309 316 0.13120 309 317 0.19138 312 320 -0.12781 25 Singlet-A 6.9908 177.35 0.0287 0.000 299 313 -0.15660 299 315 0.11396 299 318 0.18390 300 316 0.11637 306 324 -0.10365 307 318 0.17404 307 324 0.17419 309 317 0.15743 310 313 0.12476 310 318 0.16335 26 Singlet-A 7.0324 176.30 0.0968 0.000 297 319 0.13243 300 317 -0.11940 302 314 0.10160 302 319 0.23030 303 314 0.10240 303 319 0.21237 306 317 -0.10291 308 319 0.15828 308 321 -0.12568 308 322 -0.12296 308 323 0.10361 309 316 0.11228 311 314 -0.21195 27 Singlet-A 7.0365 176.20 0.0863 0.000 298 320 0.12687 300 317 0.18783 301 317 -0.11093 301 320 0.20125 303 317 0.11064 305 317 0.10166 305 320 0.11664 306 317 0.12543 306 321 -0.12454 309 315 -0.11825 309 316 -0.15654 312 313 -0.10960 312 315 -0.12425 312 322 -0.12134 28 Singlet-A 7.0375 176.18 0.2772 0.000 299 313 0.11625 299 318 0.33142 301 318 -0.10586 304 318 -0.11479 306 324 0.10699 307 318 0.17045 307 324 -0.16353 310 313 0.19518 310 315 -0.12033 29 Singlet-A 7.0506 175.85 1.4637 0.000 299 318 -0.14266 300 317 -0.13767 301 315 0.10065 301 320 0.17722 305 321 0.13496 305 322 -0.12972 306 317 -0.10592 306 323 0.11544 307 324 0.16649 309 316 0.12733 312 315 -0.10341 312 322 -0.10673 30 Singlet-A 7.1144 174.27 0.2230 0.000 291 321 0.14424 291 322 -0.13324 292 322 -0.11846 292 323 -0.13289 293 324 0.18014 296 321 -0.10378 301 320 0.10848 304 324 -0.15402 312 322 0.19140 31 Singlet-A 7.1331 173.81 0.0464 0.000 290 321 0.12690 290 322 0.12104 292 321 0.10043 293 324 0.14248 294 323 -0.10105 304 324 -0.11401 308 319 0.10459 311 321 0.13724 311 322 0.19500 311 323 -0.15168 32 Singlet-A 7.1478 173.46 0.0314 0.000 289 324 0.11151 292 324 -0.10969 293 324 -0.22355 295 328 -0.11995 301 320 0.12138 304 324 0.20474 310 324 0.11252 312 321 -0.15707 312 322 0.28573 312 323 0.14181 312 324 0.10751 312 326 0.13214 312 327 0.10971 33 Singlet-A 7.1569 173.24 0.0528 0.000 287 321 -0.10164 291 321 0.14632 308 319 0.10310 311 321 0.18155 311 322 0.18483 311 323 -0.18334 311 327 -0.11251 312 322 -0.15646 34 Singlet-A 7.1848 172.57 0.0246 0.000 290 322 -0.12293 303 322 -0.12056 304 322 0.10856 311 321 0.13063 311 322 0.20697 311 323 -0.16210 311 326 0.13191 311 327 -0.10729 35 Singlet-A 7.1966 172.28 0.1076 0.000 287 321 0.10701 290 323 0.11574 291 322 -0.10473 291 323 -0.11130 292 321 0.13086 297 322 0.11265 298 321 0.10761 303 321 -0.13317 308 314 0.17554 312 322 -0.11155 36 Singlet-A 7.2219 171.68 0.0392 0.000 294 314 0.14672 296 314 0.11631 297 314 -0.17396 302 314 -0.20982 303 314 -0.12673 308 313 0.14957 308 314 0.39647 308 316 0.13981 311 319 -0.10443 37 Singlet-A 7.2333 171.41 0.0531 0.000 299 313 -0.28765 299 314 0.11053 299 315 0.16910 301 313 0.10006 306 313 -0.15903 307 313 0.33274 307 314 -0.12612 307 315 -0.17204 38 Singlet-A 7.2663 170.63 0.0609 0.000 298 313 -0.12677 298 315 -0.18514 298 316 0.10149 301 313 -0.13514 301 315 -0.17563 301 316 0.12466 305 313 0.15818 305 315 0.23567 305 316 -0.12355 305 321 0.10370 306 313 -0.10922 306 315 -0.14520 306 316 0.10137 307 313 -0.11671 307 315 -0.17004 307 316 0.10011 310 324 0.12053 39 Singlet-A 7.2724 170.49 0.0541 0.000 304 324 -0.11074 307 318 -0.10031 310 322 -0.12256 310 323 -0.22482 310 324 0.48817 310 328 0.21922 40 Singlet-A 7.2754 170.42 0.0217 0.000 298 316 -0.11360 300 315 -0.14014 300 316 -0.22391 305 316 0.20597 305 321 -0.11996 306 314 -0.14189 306 315 0.18791 306 316 0.25958 306 321 -0.10101 310 324 0.14296 41 Singlet-A 7.3071 169.68 0.0288 0.000 305 317 0.11272 306 317 0.14042 309 321 0.41938 309 323 0.29548 309 324 0.11370 309 325 -0.23213 309 327 -0.12622 42 Singlet-A 7.3394 168.93 0.0023 0.000 289 322 0.18154 289 323 0.11952 289 325 0.10439 289 326 -0.18572 289 327 -0.13794 293 322 0.11396 293 326 -0.11233 306 322 -0.12230 307 315 0.12406 307 321 -0.12443 307 322 0.22606 307 323 0.11268 307 324 0.15952 307 326 -0.11757 43 Singlet-A 7.3672 168.29 0.0052 0.000 287 321 -0.10059 287 322 -0.10643 287 326 0.11359 287 327 -0.11910 288 326 0.11090 305 316 -0.11351 305 321 -0.10565 305 322 -0.13416 305 323 0.11666 306 316 -0.12971 306 321 -0.11325 306 322 -0.18485 306 323 0.20540 306 326 0.11770 306 327 -0.12580 44 Singlet-A 7.3709 168.21 0.0009 0.000 287 325 -0.14325 288 321 0.13543 288 325 0.13704 292 321 0.11275 292 325 0.12638 305 316 -0.10361 305 321 -0.18211 305 323 -0.19170 305 325 -0.13429 305 327 -0.10976 306 321 0.13081 307 321 0.14705 307 323 0.11812 45 Singlet-A 7.3832 167.93 0.0439 0.000 298 317 -0.14145 300 317 -0.28681 301 317 0.12221 305 317 0.25337 306 317 0.37534 307 317 0.10846 309 321 -0.12373 46 Singlet-A 7.4196 167.10 0.0328 0.000 289 318 0.12429 299 318 -0.33712 301 318 0.11895 305 318 0.13157 306 318 -0.22403 307 318 0.46343 47 Singlet-A 7.4307 166.85 0.0267 0.000 294 319 0.15752 296 319 0.11510 297 319 -0.17232 302 319 -0.18547 303 319 -0.10766 308 319 0.52707 308 320 0.13396 308 321 -0.12421 48 Singlet-A 7.4951 165.42 0.0246 0.000 298 320 -0.24964 301 320 -0.20877 305 320 0.36416 306 320 -0.23783 307 320 -0.27784 49 Singlet-A 7.5411 164.41 0.0046 0.000 295 313 0.10516 298 313 -0.10215 299 313 0.13913 303 313 0.10900 304 313 0.44857 304 314 -0.17320 304 315 -0.26050 304 316 0.13816 50 Singlet-A 7.5442 164.34 0.0008 0.000 296 321 0.12885 296 327 0.18204 297 326 0.14063 298 325 0.16000 298 326 -0.10360 303 325 -0.14115 305 323 -0.10505 306 325 -0.10303 307 326 -0.11251 307 327 -0.12776 51 Singlet-A 7.5480 164.26 0.0340 0.000 296 326 0.11817 296 329 -0.11826 297 327 0.11242 297 329 0.21221 298 329 0.10690 300 329 -0.18117 302 329 -0.22210 303 326 0.13698 303 327 -0.10466 52 Singlet-A 7.5561 164.09 0.0361 0.000 292 321 0.10406 296 317 0.12019 296 325 -0.13708 297 325 -0.11699 297 329 -0.16231 298 326 -0.10669 298 327 -0.13015 300 329 0.15750 302 329 0.19115 305 317 0.11365 306 325 0.10057 53 Singlet-A 7.5714 163.75 0.1765 0.000 296 317 0.10996 296 325 -0.13325 297 326 0.11821 297 329 0.17510 298 329 0.10301 300 329 -0.18816 302 329 -0.21430 303 326 -0.12130 303 327 0.15650 54 Singlet-A 7.5798 163.57 0.0186 0.000 294 314 -0.13105 296 314 0.21978 297 314 -0.21548 300 314 -0.18858 302 314 -0.10883 303 313 0.12359 303 314 0.33343 303 316 0.10188 305 314 -0.15878 306 314 -0.16219 55 Singlet-A 7.5813 163.54 0.0455 0.000 286 316 -0.13107 286 317 0.21428 296 316 -0.16419 296 317 0.18621 296 325 0.11647 298 315 -0.10073 298 316 -0.12570 298 317 0.13741 303 316 0.12177 303 317 -0.11624 305 316 -0.12541 56 Singlet-A 7.5928 163.29 0.0072 0.000 296 313 0.12736 296 315 0.18480 296 316 -0.10417 297 313 0.15079 297 315 0.21159 297 316 -0.12893 298 313 -0.13304 298 315 -0.17861 298 316 0.12846 301 313 0.10539 301 315 0.14646 304 313 -0.14566 304 315 -0.17391 304 316 0.11778 306 315 0.10002 307 313 -0.11431 307 315 -0.15710 57 Singlet-A 7.5978 163.18 0.0817 0.000 293 324 -0.12369 293 328 -0.18421 295 328 0.11594 299 328 0.12568 304 318 0.23954 304 328 0.37786 307 328 -0.11206 58 Singlet-A 7.6331 162.43 0.0171 0.000 286 317 0.24008 296 315 0.13274 296 316 0.22006 296 317 0.18849 296 321 -0.10223 298 316 0.15953 298 317 0.13133 303 316 -0.13477 303 317 -0.11809 305 316 0.12439 59 Singlet-A 7.6343 162.40 0.0168 0.000 293 318 0.11875 295 318 0.10353 298 318 -0.11653 299 318 0.13831 303 318 0.12235 304 318 0.49388 304 328 -0.21331 60 Singlet-A 7.6458 162.16 0.0164 0.000 286 316 0.10040 286 317 -0.13796 289 322 -0.11706 298 325 0.11315 304 318 -0.10197 305 325 -0.16267 306 326 -0.11487 307 322 0.10807 307 326 0.17896 307 327 0.17941 61 Singlet-A 7.6537 161.99 0.0422 0.000 286 315 -0.15191 286 316 -0.22897 286 317 0.27936 296 317 -0.14444 298 317 -0.11924 305 317 -0.12691 307 325 -0.10828 307 326 0.12702 62 Singlet-A 7.6599 161.86 0.0121 0.000 286 315 0.11417 286 316 0.17339 286 317 -0.14573 296 317 0.17464 298 317 0.15493 305 321 -0.11164 305 325 0.20569 305 327 0.10942 306 325 -0.10808 306 327 -0.12164 307 325 -0.16192 63 Singlet-A 7.6822 161.39 0.0005 0.000 290 329 -0.10774 294 329 0.19395 303 319 0.11039 305 319 -0.11819 305 326 -0.12164 305 327 0.11998 306 314 -0.10357 306 319 -0.13192 306 325 -0.13622 306 326 -0.16251 306 327 0.12837 308 329 0.19035 64 Singlet-A 7.6896 161.24 0.0394 0.000 290 329 -0.23002 294 329 0.33060 300 329 -0.12501 303 319 -0.15189 303 329 0.11262 308 329 0.34626 PT209219.400S 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1.24903 1.25165 1.25431 1.25653 1.26000 1.26206 1.26274 1.26494 1.26577 1.27144 1.27790 1.28100 1.28528 1.29525 1.29861 1.30347 1.30476 1.30829 1.31078 1.31590 1.31796 1.32101 1.32200 1.32338 1.32519 1.32989 1.33239 1.33817 1.34379 1.34438 1.34768 1.34854 1.35007 1.35209 1.35950 1.36309 1.36936 1.36979 1.38413 1.38694 1.39065 1.39647 1.40013 1.40799 1.41062 1.41716 1.42603 1.43077 1.43278 1.43612 1.43815 1.44052 1.44404 1.44865 1.45205 1.45235 1.45493 1.46303 1.46800 1.47588 1.47642 1.48539 1.48865 1.49173 1.49639 1.49756 1.49945 1.50184 1.50458 1.50692 1.50897 1.51149 1.51329 1.52037 1.52180 1.52380 1.52489 1.52511 1.52546 1.52873 1.52971 1.53699 1.53807 1.54486 1.54555 1.54870 1.55072 1.55573 1.55660 1.56069 1.56387 1.56860 1.56991 1.57450 1.57672 1.57834 1.58481 1.59084 1.59419 1.59559 1.59750 1.59874 1.60455 1.60987 1.61420 1.62050 1.62381 1.62640 1.63244 1.63499 1.63595 1.63708 1.65542 1.65931 1.66574 1.67012 1.68252 1.68389 1.68815 1.69918 1.70107 1.70209 1.70360 1.71195 1.72014 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2.08617 2.08812 2.08846 2.09285 2.10053 2.10829 2.11146 2.11610 2.11756 2.11975 2.12216 2.12386 2.12629 2.12924 2.13445 2.13623 2.13889 2.14239 2.14292 2.14439 2.14553 2.14670 2.14755 2.14844 2.15460 2.15725 2.15765 2.16107 2.16417 2.17110 2.17366 2.17576 2.17975 2.18174 2.18547 2.19330 2.19685 2.19715 2.19792 2.20566 2.20571 2.20638 2.20727 2.20943 2.21264 2.21405 2.21550 2.21638 2.22626 2.22866 2.23230 2.23294 2.23357 2.23521 2.23585 2.24906 2.25376 2.25733 2.25921 2.26212 2.26617 2.26828 2.27311 2.27832 2.28024 2.28386 2.28541 2.29162 2.29263 2.29407 2.30380 2.31051 2.31858 2.32477 2.32499 2.32612 2.32829 2.33593 2.33664 2.34584 2.34939 2.35185 2.35376 2.36350 2.36588 2.36987 2.37150 2.37524 2.37790 2.38497 2.38927 2.39841 2.39889 2.39967 2.40014 2.40265 2.40397 2.40764 2.40908 2.41754 2.42807 2.43055 2.43126 2.43375 2.43728 2.43869 2.44030 2.44250 2.44462 2.45154 2.45551 2.46012 2.46543 2.47017 2.47204 2.47345 2.47477 2.48063 2.48355 2.48620 2.48958 2.49412 2.49585 2.49714 2.49932 2.50247 2.50578 2.50740 2.51267 2.51355 2.51533 2.51632 2.51911 2.52205 2.52388 2.52705 2.53538 2.53897 2.54393 2.54669 2.54756 2.55343 2.55450 2.55617 2.56222 2.56299 2.57231 2.57925 2.58311 2.58465 2.58720 2.59157 2.59325 2.59846 2.60094 2.60547 2.60814 2.61063 2.61754 2.62050 2.62266 2.62689 2.65319 2.66502 2.67211 2.67299 2.67598 2.67833 2.68183 2.68465 2.68583 2.68787 2.69210 2.69512 2.69534 2.69940 2.70501 2.70591 2.70853 2.71152 2.71271 2.71486 2.71692 2.72980 2.73029 2.73251 2.73800 2.75253 2.75316 2.75890 2.75922 2.76153 2.76527 2.77406 2.77440 2.77867 2.78427 2.79022 2.79692 2.79864 2.80349 2.80705 2.81286 2.81795 2.82036 2.82235 2.82472 2.82815 2.82911 2.83008 2.83692 2.83969 2.84065 2.84355 2.84786 2.85494 2.85604 2.86388 2.87124 2.87391 2.87635 2.87830 2.88759 2.88915 2.89372 2.90837 2.92821 2.93199 2.93666 2.95400 2.95629 2.95732 2.96016 2.97132 2.98387 2.98939 2.99306 2.99392 3.00273 3.00839 3.01553 3.02157 3.04459 3.04582 3.04965 3.05198 3.05471 3.07616 3.08104 3.08367 3.08608 3.08965 3.09864 3.10801 3.11542 3.13219 3.15305 3.15565 3.15982 3.18191 3.18211 3.18288 3.18686 3.24520 3.25474 3.26714 3.26994 3.27443 3.29134 3.29255 3.29377 3.29445 3.51405 3.51461 3.51499 3.51505 3.98128 3.99661 4.00993 4.01095 4.05033 4.07217 4.10331 4.10543 4.11221 4.13124 4.14588 4.15609 4.18089 4.19004 4.19660 4.19681 4.19924 4.20453 4.21904 4.22961 4.23774 4.24315 4.24590 4.25340 4.25837 4.26016 4.26740 4.27169 4.27685 4.28019 4.28466 4.30745 4.30994 4.31666 4.32099 4.33249 4.33662 4.33818 4.33946 4.34409 4.38328 4.39099 4.39893 4.40530 4.41563 4.42011 4.42344 4.42687 4.45345 4.46756 4.47078 4.48252 4.48505 4.50511 4.51790 4.52892 4.54386 4.58005 4.58588 4.58767 4.58888 4.59644 4.59928 4.59970 4.60228 4.63973 4.64438 4.64806 4.65124 4.73901 4.74141 4.74310 4.74350 4.78617 4.79028 4.79293 4.81109 4.81598 4.83774 4.83842 4.83940 4.84803 4.85243 4.86457 4.88264 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 -0.537036 -0.595371 -0.573298 0.599269 -0.460497 -0.586825 -0.032505 -0.616723 -0.585202 -0.387410 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