Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 0 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;/rC:4.1858,-1.8221,-3.8144;-5.9306,.2595,-.6113;1.6978,.3963,5.3461;.2856,-3.6683,-1.3544;-1.1486,1.452,.0118;1.5492,.862,-.5782;-2.3435,-3.1506,-.2327;-.2023,-1.3466,.2806;2.1442,-.4426,3.1667;1.6754,-.826,1.9165;1.2387,.0011,4.1062;.3168,-.7874,1.5965;-.1086,.076,3.8337;-.5564,-.315,2.5758;-1.6201,-.9102,-.0502;-2.6342,-1.9121,-.2348;-2.04,.4089,-.154;-3.9339,-1.5215,-.4024;-3.3194,.7723,-.3566;-4.2207,-.222,-.4408;2.0248,-2.6684,-2.4867;2.8386,-1.6116,-2.6645;1.0629,-2.5325,-1.5599;2.7099,-.4397,-2.0484;.852,-1.3766,-.8173;1.6991,-.2657,-1.1422;.3592,-4.2757,-2.1558;-.6769,-3.5118,-1.0253;-.1585,1.2604,-.2119;-1.5241,2.3036,-.3745;-.3596,-2.4048,.5384;3.2042,-.4631,3.4009;2.3706,-1.1541,1.1524;-.7972,.4508,4.5849;-1.6099,-.2499,2.3266; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4223 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 687 ENuc 2537.6451405037 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 7.551e-07 Time for diagonalization 0.076 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.129 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 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62.9122 63.0131 63.4806 63.6072 63.6758 63.7396 64.0121 64.3839 64.4615 64.5454 64.7945 65.1946 65.5857 65.7403 66.0288 66.1771 66.3834 66.6086 66.7594 67.0415 67.1485 67.5190 67.7228 67.8770 68.4299 68.5937 68.7571 68.8008 69.1016 69.2860 69.6358 69.8574 69.9715 70.0811 70.4341 70.7455 70.9185 71.0400 71.1945 71.2837 71.8988 72.0577 72.4378 72.6034 72.7574 72.8529 73.4324 73.6965 73.8180 73.9497 74.0106 74.2493 74.3758 74.9469 75.4513 75.6695 75.9123 76.0309 76.2364 76.3745 77.0955 77.4351 77.5168 77.6399 78.0345 78.2250 78.4939 78.5675 78.8131 79.1679 79.2367 79.6671 79.9346 80.0653 80.4383 80.7025 80.7664 81.1612 81.3015 81.5182 81.6880 82.2732 82.4343 82.7483 83.0375 83.1754 83.3620 83.4633 83.7880 84.6433 85.0064 85.3606 85.9332 86.8180 86.9355 87.2330 87.7294 88.0265 88.7333 88.9732 89.2577 89.6176 89.7796 91.3136 91.5402 92.6174 92.9857 93.3315 93.4182 93.7775 93.9094 94.9687 95.3840 96.5341 96.9614 97.0510 98.0091 98.7573 99.5988 99.8861 100.2803 101.3103 102.5747 104.5408 104.9594 105.7614 106.8164 107.4301 107.8444 108.2658 108.8889 109.7542 111.1319 111.6808 112.1364 112.4328 113.6664 116.6612 117.1215 117.7711 118.6125 119.4827 125.3720 130.9278 134.0388 134.1994 134.5657 135.8967 137.8847 139.7261 146.5308 -4.0000000 0 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H -0.881662 -0.880156 -0.717485 -0.158342 -0.127735 -1.102320 -1.062452 1.247283 -0.502863 1.279731 0.012238 1.437333 -0.507459 1.340763 0.747498 0.511435 0.002642 -0.593814 -0.606407 0.066140 -0.615668 0.129516 0.052928 -0.625664 1.006771 0.534355 -0.095078 -0.083065 -0.062426 -0.107364 -0.422306 -0.686152 -0.918298 -0.695249 -0.916667 0 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H -0.065106 -0.068369 0.039476 0.259602 0.273887 0.003541 -0.025527 -0.104020 0.000380 0.060238 -0.284632 -0.113138 -0.001183 0.061736 -0.098170 -0.475208 -0.360603 -0.016572 -0.012314 -0.866851 -0.013988 -0.866317 -0.345227 -0.012122 -0.091207 -0.485197 -0.069957 -0.134125 -0.134023 -0.065230 0.012856 -0.010706 0.009114 -0.011103 0.010063 0 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H 16.8817 16.8802 9.7175 7.1583 7.1277 9.1023 9.0625 4.7527 6.5029 4.7203 5.9878 4.5627 6.5075 4.6592 5.2525 5.4886 5.9974 7.5938 7.6064 5.9339 7.6157 5.8705 5.9471 7.6257 4.9932 5.4656 1.0951 1.0831 1.0624 1.1074 1.4223 1.6862 1.9183 1.6952 1.9167 16.0000 16.0000 9.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8817 -0.8802 -0.7175 -0.1583 -0.1277 -1.1023 -1.0625 1.2473 -0.5029 1.2797 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0.9064 0.1758 -0.3827 0.1672 0.1248 -0.1012 0.8480 -0.2256 0.9873 1.0781 0.2403 -0.1106 -0.2383 0.9160 -0.1743 1.0830 1.0085 0.3820 -0.1471 -0.2828 0.2013 -0.1933 1.1541 0.1942 1.1211 -0.1492 0.1150 0.1698 0.4044 -1.5374 -0.2053 2.3729 0.3089 -1.1201 1.0321 -0.7364 -0.4482 1.4740 -0.2994 0.1283 0.6123 0.1320 -0.6266 -0.6235 0.9376 1.8691 -1.3158 0.2164 -0.2845 0.1113 0.8479 0.1122 0.1781 -0.8644 0.4435 -0.2931 -1.3327 0.2825 -0.1627 -0.1221 0.1528 -0.1632 -1.5003 -0.3055 1.1722 1.9070 -0.8847 0.1378 -0.1751 0.1514 -0.1269 0.4717 -0.1853 0.4873 -0.1847 -1.3983 0.4781 -0.2044 -0.1556 0.3227 0.1601 1.1807 0.1164 1.0963 0.9319 0.1751 0.1292 0.1718 -0.1318 0.9128 -0.1082 -0.1831 0.2241 0.1824 0.1813 -0.2623 -1.5570 -0.1818 0.2320 0.4474 0.2370 0.1602 0.3292 0.2739 0.1553 -0.1785 0.2499 0.1982 0.5398 -0.3859 -0.1637 0.6712 -0.1998 -0.2079 0.1648 1.1850 1.2695 1.2485 0.6169 0.1840 0.2518 -0.4678 1.2183 0.2047 -0.1961 -0.1668 -1.2163 0.1436 -0.1168 -0.1919 -0.1132 0.5343 0.4529 -0.2054 -0.1666 0.1569 -0.1271 0.3817 0.1260 0 20 0 21 0 23 0 24 1 14 1 17 1 18 1 19 2 8 2 10 2 12 2 13 3 20 3 22 3 24 3 26 3 27 4 7 4 13 4 14 4 16 4 18 4 28 4 29 5 7 5 11 5 14 5 16 5 23 5 25 5 28 6 15 6 17 6 22 6 27 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 16 7 22 7 24 7 25 7 27 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 13 8 25 8 32 8 33 8 34 9 10 9 11 9 12 9 13 9 14 9 15 9 24 9 25 9 31 9 32 9 34 10 11 10 12 10 13 10 15 10 16 10 24 10 25 10 31 10 32 10 33 10 34 11 12 11 13 11 25 11 28 11 30 11 31 11 32 11 33 11 34 12 13 12 15 12 31 12 32 12 33 12 34 13 14 13 15 13 16 13 24 13 25 13 32 13 34 14 15 14 16 14 17 14 18 14 19 14 22 14 24 14 25 14 28 14 30 14 34 15 17 15 19 16 17 16 18 16 19 16 28 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 25 22 27 22 30 22 32 23 24 23 25 24 27 24 28 24 30 25 28 25 32 27 30 SINGLET 1 0.011645 100 a 101 a 0.992659 -0.99632274 2 0.022265 97 99 99 100 a a a a 101 101 102 102 a a a a 0.140545 0.756768 0.012324 0.086736 -0.37489368 0.86992420 0.11101173 -0.29451050 3 0.022727 97 99 100 a a a 101 101 102 a a a 0.564379 0.219657 0.204863 -0.75125145 -0.46867570 -0.45261828 4 0.024182 98 98 a a 101 102 a a 0.976553 0.018441 -0.98820679 0.13579850 5 0.025961 97 100 a a 101 102 a a 0.290552 0.701774 -0.53902881 0.83771924 6 0.036022 97 99 99 a a a 102 101 102 a a a 0.052374 0.017247 0.921762 -0.22885395 -0.13132944 0.96008452 7 0.036581 96 97 99 a a a 101 102 102 a a a 0.018484 0.914328 0.053772 0.13595633 -0.95620509 -0.23188779 8 0.037730 98 98 a a 101 102 a a 0.018717 0.973446 -0.13680992 -0.98663345 9 0.042890 95 96 97 a a a 101 101 102 a a a 0.011115 0.959035 0.019006 0.10542910 -0.97930327 -0.13786389 10 0.046278 95 96 96 a a a 101 101 102 a a a 0.969083 0.011494 0.015503 -0.98442039 -0.10721241 -0.12450972 11 0.056166 95 95 96 a a a 101 102 102 a a a 0.015665 0.016915 0.951140 -0.12516095 -0.13005655 0.97526410 12 0.059024 94 95 96 a a a 101 102 102 a a a 0.760680 0.203657 0.012576 -0.87216998 -0.45128383 -0.11214378 13 0.059881 92 94 95 96 a a a a 101 101 102 102 a a a a 0.023507 0.216406 0.729388 0.010123 0.15331936 0.46519424 -0.85404240 -0.10061262 14 0.060805 100 100 a a 103 104 a a 0.898155 0.054922 0.94771014 0.23435375 15 0.063042 92 93 95 a a a 101 101 102 a a a 0.894015 0.048569 0.028925 0.94552349 -0.22038414 0.17007321 16 0.063992 92 93 94 a a a 101 101 102 a a a 0.051207 0.913131 0.017825 -0.22628885 -0.95557899 -0.13351166 17 0.064769 97 97 100 100 a a a a 103 104 103 104 a a a a 0.017566 0.026563 0.057396 0.869034 -0.13253501 -0.16298024 -0.23957529 0.93221971 18 0.068656 89 90 91 a a a 101 101 101 a a a 0.011384 0.011662 0.948022 -0.10669513 -0.10799249 0.97366408 19 0.069473 97 97 100 100 a a a a 103 105 103 105 a a a a 0.030530 0.026046 0.010420 0.865187 0.17472913 0.16138825 -0.10207786 0.93015420 20 0.070440 90 91 a a 101 101 a a 0.962481 0.014472 0.98106141 0.12029843 21 0.071012 98 98 98 98 98 99 a a a a a a 103 104 106 107 108 103 a a a a a a 0.467982 0.326202 0.010050 0.089418 0.032152 0.048972 -0.68409204 -0.57114077 0.10024856 -0.29902791 0.17931010 0.22129662 22 0.071329 98 98 99 99 99 99 99 100 a a a a a a a a 103 104 103 105 106 107 108 105 a a a a a a a a 0.032823 0.015134 0.654443 0.090902 0.020260 0.045892 0.076476 0.012427 -0.18117213 -0.12301884 -0.80897633 -0.30149882 -0.14233649 0.21422534 0.27654229 -0.11147687 23 0.072325 94 97 97 97 100 100 100 100 a a a a a a a a 102 103 104 108 104 105 106 107 a a a a a a a a 0.063597 0.673008 0.027998 0.017696 0.027521 0.034734 0.020103 0.079168 0.25218494 -0.82037056 -0.16732523 0.13302571 -0.16589577 0.18637100 -0.14178424 0.28136896 24 0.072866 89 93 94 97 a a a a 101 101 102 103 a a a a 0.043553 0.023245 0.831563 0.046789 -0.20869423 0.15246394 -0.91190058 -0.21630816 25 0.073806 89 91 92 93 94 a a a a a 101 101 102 102 102 a a a a a 0.872385 0.015873 0.022827 0.029330 0.037051 0.93401547 0.12598898 0.15108605 0.17125907 -0.19248697 26 0.076128 98 98 98 a a a 103 104 110 a a a 0.395711 0.535498 0.010114 0.62905566 -0.73177742 -0.10057013 27 0.076297 92 98 99 99 99 99 99 99 99 100 100 100 a a a a a a a a a a a a 102 103 103 104 105 106 107 108 110 106 107 108 a a a a a a a a a a a a 0.011085 0.012184 0.215212 0.085473 0.245602 0.016931 0.052592 0.169255 0.041312 0.016527 0.018222 0.060161 0.10528351 0.11038289 0.46390931 0.29235722 -0.49558264 -0.13011920 0.22932952 0.41140583 0.20325326 0.12855653 -0.13498816 -0.24527716 28 0.076515 89 92 93 97 97 97 99 100 100 100 a a a a a a a a a a 101 102 102 103 104 107 105 106 107 108 a a a a a a a a a a 0.013147 0.595519 0.029513 0.020352 0.165718 0.017533 0.010557 0.025092 0.014074 0.027490 0.11466026 -0.77169894 0.17179338 -0.14265893 0.40708417 0.13241164 -0.10274900 0.15840361 -0.11863275 0.16580055 29 0.076783 92 93 97 97 97 99 100 100 100 100 a a a a a a a a a a 102 102 103 104 107 104 104 106 107 108 a a a a a a a a a a 0.289445 0.027087 0.075549 0.346134 0.026407 0.016691 0.011308 0.066032 0.015875 0.052879 0.53800095 -0.16458048 -0.27486214 0.58833172 0.16250130 -0.12919458 0.10634043 0.25696686 -0.12599416 0.22995491 30 0.077175 97 97 97 97 97 99 99 99 100 100 100 100 100 a a a a a a a a a a a a a 103 104 105 107 108 103 104 105 105 106 107 108 110 a a a a a a a a a a a a a 0.076592 0.032314 0.034282 0.021313 0.103163 0.016881 0.020977 0.059509 0.016270 0.212655 0.129774 0.185119 0.025083 0.27675199 0.17976065 -0.18515269 0.14599031 0.32118922 0.12992796 0.14483383 -0.24394475 0.12755381 -0.46114566 0.36024112 0.43025435 0.15837749 31 0.077708 89 92 93 a a a 101 102 102 a a a 0.034489 0.046955 0.891062 0.18571144 -0.21669135 -0.94396063 32 0.078533 97 97 97 97 98 98 98 99 100 100 a a a a a a a a a a 104 107 108 110 104 107 108 104 107 108 a a a a a a a a a a 0.217313 0.152835 0.020588 0.015017 0.011157 0.023313 0.011426 0.103704 0.140427 0.225643 0.46616797 -0.39094062 0.14348645 -0.12254532 -0.10562886 0.15268678 -0.10689232 -0.32203039 0.37473546 -0.47501933 33 0.078945 97 97 98 98 99 99 99 99 100 100 a a a a a a a a a a 104 107 107 108 104 107 108 110 106 107 a a a a a a a a a a 0.043033 0.013543 0.016210 0.013784 0.634016 0.025029 0.053988 0.014233 0.093120 0.045970 -0.20744365 0.11637231 -0.12731899 0.11740437 -0.79625135 0.15820547 0.23235344 0.11930316 -0.30515609 -0.21440578 34 0.079364 97 97 97 98 98 98 99 99 100 100 100 100 a a a a a a a a a a a a 103 104 108 104 107 108 104 105 106 107 108 110 a a a a a a a a a a a a 0.010758 0.087296 0.034437 0.010373 0.030434 0.013142 0.084851 0.012331 0.448788 0.132158 0.062816 0.011228 0.10371897 -0.29545920 0.18557205 -0.10184646 0.17445331 -0.11463923 -0.29129276 -0.11104654 0.66991677 0.36353606 0.25063098 0.10596043 35 0.079630 98 98 98 98 98 98 100 100 a a a a a a a a 103 104 106 107 108 110 106 107 a a a a a a a a 0.044861 0.071356 0.020582 0.420265 0.218497 0.045331 0.040857 0.069804 0.21180385 0.26712525 0.14346584 -0.64827867 0.46743612 -0.21291053 0.20213206 0.26420420 36 0.080659 99 99 99 99 99 100 a a a a a a 104 105 107 108 110 109 a a a a a a 0.022726 0.409439 0.090642 0.194600 0.015989 0.209043 0.15075069 0.63987459 0.30106887 0.44113486 0.12644765 0.45721199 37 0.080765 96 99 99 99 100 a a a a a 109 105 107 108 109 a a a a a 0.014536 0.121705 0.025209 0.059671 0.735017 -0.12056381 0.34886239 0.15877376 0.24427746 -0.85733116 38 0.082208 91 a 102 a 0.968476 -0.98411164 39 0.083467 97 100 100 100 a a a a 105 105 106 107 a a a a 0.890031 0.019676 0.024507 0.014396 -0.94341473 0.14027106 0.15654830 -0.11998503 40 0.084029 90 a 102 a 0.975983 0.98791833 41 0.086017 98 a 105 a 0.966369 0.98304053 42 0.087413 89 a 102 a 0.971038 -0.98541239 43 0.089362 96 97 97 97 97 100 100 a a a a a a a 107 103 105 106 108 107 110 a a a a a a a 0.011527 0.020693 0.013863 0.146820 0.083667 0.129374 0.541389 -0.10736583 -0.14385043 0.11773993 0.38317132 0.28925329 -0.35968552 0.73579166 44 0.091440 96 97 99 99 99 100 a a a a a a 103 106 106 107 110 110 a a a a a a 0.013396 0.038015 0.834542 0.012431 0.016095 0.024288 -0.11574203 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