Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 35 36 37 38 S S H 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 O C 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 2 2 2 2 2 2 2 2 4 5 2 2 2 388.33959999999985 AuxInfo=1/0/N:36,9,11,10,13,12,14,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,35,2,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,26.1,27.1/rA:39nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHOCHHH/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;s35;s36;s36;s36;/rC:3.95,-2.937,-3.5556;-5.5503,1.5844,-.7669;1.7825,.6788,5.1593;-.1551,-3.6655,-.8414;-.6167,1.8482,-.1533;1.7664,.7347,-1.0464;-2.7092,-2.4534,-.2416;-.2643,-1.0987,.3827;1.8505,.8296,2.986;1.3203,.3811,1.7767;1.3703,.3372,4.2;.2848,-.5709,1.7074;.3531,-.6132,4.1666;-.1809,-1.068,2.951;-1.5564,-.3852,-.0354;-2.7419,-1.1729,-.2859;-1.7076,.9966,-.2294;-3.9312,-.5475,-.5118;-2.8875,1.5889,-.4821;-3.9823,.7935,-.5657;1.7131,-3.1798,-2.102;2.6732,-2.3114,-2.5042;.8099,-2.7265,-1.2196;2.6846,-1.0176,-2.1558;.7999,-1.4261,-.682;1.7503,-.5252,-1.2931;-.1419,-4.4058,-1.536;-1.1028,-3.2742,-.6793;.2725,1.4497,-.5268;-.8778,2.7357,-.5715;-.6524,-2.0869,.6677;2.6609,1.5692,2.9722;1.713,.7349,.8105;-.0533,-1.0559,5.0827;-1.1027,-2.0681,3.0694;-2.45,-1.7909,2.7177;-2.7242,-2.3252,1.7886;-2.6063,-.7169,2.5357;-3.093,-2.1122,3.5641; 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 4507 RIJ-COSX (HFX calculated with COS-X)) on IntName 3f-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 210 Dim 737 ENuc 2761.9460239041 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 7.482e-07 Time for diagonalization 0.085 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.161 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 388.33959999999985 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45.1233 45.2405 45.4863 45.6581 45.7047 46.1026 46.2387 46.3949 46.5625 46.6841 46.8346 47.0984 47.2449 47.3642 47.3940 47.6436 47.7803 47.9703 48.0518 48.2840 48.4797 48.7825 48.9254 49.0113 49.1598 49.2134 49.5745 49.8066 49.8201 50.0161 50.2065 50.3474 50.6298 50.7174 50.9577 51.0933 51.2044 51.5077 51.6377 51.8781 51.9654 51.9815 52.1046 52.2943 52.3817 52.5496 52.7659 52.9462 53.1426 53.3828 53.4214 53.5399 53.7350 53.9117 54.0831 54.1544 54.2291 54.4777 54.6711 54.6997 54.9539 55.0134 55.3992 55.4934 55.5902 55.7679 55.9420 56.0280 56.3526 56.3963 56.5402 56.9712 57.1418 57.3396 57.4643 57.5882 57.6424 57.8331 57.9983 58.1521 58.2384 58.5655 58.5912 58.7727 59.0923 59.2140 59.3039 59.4057 59.4480 59.7325 59.8596 60.0148 60.2821 60.5242 60.7410 60.8458 60.9790 61.2341 61.5497 61.5948 61.7452 62.0052 62.0175 62.1067 62.4164 62.7383 62.9344 62.9928 63.1619 63.5010 63.6140 63.7364 63.9744 64.0641 64.4074 64.5482 64.7179 65.1187 65.2903 65.4969 65.5772 65.6308 65.9656 66.1579 66.2841 66.4584 66.8530 67.0987 67.2208 67.4014 67.6585 67.8236 67.8786 67.9671 68.2183 68.4795 68.6586 68.9876 69.2840 69.3194 69.4831 69.8092 70.0554 70.1116 70.5346 70.5767 70.6118 70.8555 70.9320 71.1987 71.5799 71.7728 72.1915 72.2018 72.4108 72.5914 72.8619 73.1661 73.3464 73.5256 73.8839 74.3980 74.4721 74.5740 74.7732 74.7915 75.3457 75.6407 75.7799 76.0381 76.1972 76.4747 76.5513 76.6629 77.1101 77.3401 77.5502 77.8292 77.9307 78.1477 78.2867 78.3413 78.5685 78.8148 79.0583 79.3625 79.5792 79.7152 79.9696 80.0755 80.3348 80.4761 80.8068 80.9091 81.1512 81.2984 81.7375 81.9072 82.5148 82.6303 82.8287 83.0877 83.2347 83.9440 84.0492 84.8009 85.1273 85.2553 86.1160 86.2408 86.3362 86.7992 87.0945 87.3199 87.4873 88.1521 88.2880 89.0679 89.1681 89.8695 90.2205 91.1241 91.6121 92.0962 92.4888 93.0593 93.5391 93.9214 94.7262 95.2872 95.6136 95.9366 96.7193 96.9299 98.9954 99.5242 100.5954 101.0873 101.6997 102.0675 103.1316 103.8362 104.6569 105.8190 106.7682 107.2471 107.5353 108.0000 108.7476 109.0963 109.9027 111.0373 111.1489 111.6557 112.3662 112.8123 113.5433 113.9171 114.3241 115.1229 116.6504 117.8063 118.6724 118.9877 120.8612 125.8786 132.4419 140.2718 161.7186 -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 35 36 37 38 S S H 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 O C H H H -0.761506 -0.784313 -1.963442 -0.151774 -0.185420 -1.073709 -1.119630 1.566269 -0.440180 2.364323 0.141421 1.461021 0.792721 0.295466 0.128145 0.676565 0.180047 -0.581578 -0.635281 0.082684 -0.674174 0.118210 -0.023227 -0.598745 0.891365 0.409228 -0.075706 0.025613 -0.002346 -0.075668 -0.744114 -0.797440 -1.044996 -0.973599 -0.855121 1.156952 -0.158923 -0.081210 -0.487929 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 35 36 37 38 S S H 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 O C H H H 0.009022 0.010876 -0.233758 0.259041 0.272470 0.008050 0.006893 -0.100915 -0.036838 0.061847 -0.079008 -0.061115 -0.007610 -0.214732 -0.062514 -0.475443 -0.335303 -0.010064 -0.006820 -0.858398 -0.012419 -0.857796 -0.330589 -0.011061 -0.036090 -0.438962 -0.065334 -0.129243 -0.140383 -0.060385 -0.018789 -0.023132 -0.067126 -0.033983 0.081415 0.120606 -0.073756 -0.007417 -0.041238 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 35 36 37 38 S S H 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 O C H H H 16.7615 16.7843 2.9634 7.1518 7.1854 9.0737 9.1196 4.4337 6.4402 3.6357 5.8586 4.5390 5.2073 5.7045 5.8719 5.3234 5.8200 7.5816 7.6353 5.9173 7.6742 5.8818 6.0232 7.5987 5.1086 5.5908 1.0757 0.9744 1.0023 1.0757 1.7441 1.7974 2.0450 1.9736 8.8551 4.8430 1.1589 1.0812 1.4879 16.0000 16.0000 1.0000 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 8.0000 6.0000 1.0000 1.0000 1.0000 -0.7615 -0.7843 -1.9634 -0.1518 -0.1854 -1.0737 -1.1196 1.5663 -0.4402 2.3643 0.1414 1.4610 0.7927 0.2955 0.1281 0.6766 0.1800 -0.5816 -0.6353 0.0827 -0.6742 0.1182 -0.0232 -0.5987 0.8914 0.4092 -0.0757 0.0256 -0.0023 -0.0757 -0.7441 -0.7974 -1.0450 -0.9736 -0.8551 1.1570 -0.1589 -0.0812 -0.4879 1.0174 1.0120 1.2108 2.7463 2.8073 1.1828 1.4568 -2.8913 2.0358 -2.9877 3.5588 2.5756 2.3130 0.2807 2.9534 1.3808 -0.3674 2.0270 1.9967 2.9961 2.0853 2.8754 0.0067 1.8936 2.0947 1.6692 0.9765 1.0980 1.0694 0.9796 0.3277 0.2671 -0.7524 0.2360 0.7242 3.4683 0.9297 0.8952 0.4083 1.0174 1.0120 1.2108 2.7463 2.8073 1.1828 1.4568 -2.8913 2.0358 -2.9877 3.5588 2.5756 2.3130 0.2807 2.9534 1.3808 -0.3674 2.0270 1.9967 2.9961 2.0853 2.8754 0.0067 1.8936 2.0947 1.6692 0.9765 1.0980 1.0694 0.9796 0.3277 0.2671 -0.7524 0.2360 0.7242 3.4683 0.9297 0.8952 0.4083 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.4158 -0.1041 -0.1266 -0.1440 -0.1393 1.0736 -0.1721 0.3952 -0.1355 -0.1216 0.1253 -0.1563 -0.1434 0.9990 -0.1905 0.2011 -0.4820 -0.1320 -0.2838 0.1440 -0.2779 0.5370 0.1539 0.2342 0.1174 0.2390 -0.1372 0.9393 -0.2267 0.9502 0.9765 0.1147 0.1474 0.1552 -0.1901 0.6597 -0.1197 1.0541 1.0017 -0.2459 -0.1960 1.1883 0.1672 0.1700 -0.1907 -0.1524 1.0644 -0.1688 0.2201 0.2607 0.4766 -0.6214 0.2183 0.9866 0.6162 -1.1020 -0.2759 -0.9561 -0.1026 -0.8591 0.2239 0.4110 -1.0735 -1.1278 0.2240 0.1007 0.1098 0.7798 1.6650 -1.4395 0.5149 -0.6464 0.3197 -0.1033 0.1631 -0.4658 0.7006 -0.1212 -0.7445 0.5437 -0.4048 -0.8746 0.2055 0.1059 -0.1228 0.2180 -0.1207 0.1476 0.3807 -1.6780 0.1204 0.1836 1.6489 -0.2051 0.1544 0.3859 -0.1367 0.3151 -1.3150 0.6191 1.0809 -0.1732 0.4799 0.1898 0.7053 -0.3235 -0.1270 0.6649 0.1912 1.0917 -0.1274 0.1891 -0.1583 2.0511 0.1238 -0.1279 -1.4956 -0.1362 -0.2303 0.3236 -0.3185 -0.4658 1.5288 -0.2729 -0.6388 0.2760 0.4652 0.9100 -0.3646 -0.1762 0.1158 0.4647 0.7515 0.1809 0.4099 0.7616 -0.1829 0.1043 -0.1932 -0.1664 0.1280 -0.2080 0.3105 -0.2932 0.1640 0.1133 -0.2618 -0.1443 -0.1694 0.2019 1.1923 1.2114 1.2122 0.5576 0.2056 0.2783 -0.3936 1.1122 0.1302 -0.1851 -0.1376 -0.5658 0.2311 0.1125 -0.1046 -0.3066 0.1876 0.8078 -0.1250 0.5695 0.3464 -0.2593 -0.1225 0.1813 -0.1617 0.8154 0.7852 0.8821 0.6815 -0.1335 0 2 0 7 0 9 0 13 0 20 0 21 0 23 1 2 1 9 1 13 1 14 1 17 1 18 1 19 2 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2 22 2 24 2 33 3 7 3 20 3 22 3 24 3 26 3 27 3 30 4 8 4 10 4 11 4 16 4 18 4 28 4 29 5 23 5 24 5 25 5 28 5 32 6 7 6 14 6 15 6 17 6 27 6 36 7 8 7 9 7 10 7 11 7 12 7 13 7 15 7 16 7 21 7 22 7 27 7 28 7 30 7 32 7 35 7 36 7 37 8 9 8 10 8 11 8 12 8 13 8 14 8 15 8 24 8 31 8 32 8 33 9 10 9 11 9 13 9 14 9 16 9 19 9 24 9 25 9 28 9 30 9 31 9 32 9 35 10 11 10 12 10 14 10 25 10 31 10 32 10 33 11 12 11 13 11 14 11 15 11 16 11 22 11 24 11 25 11 28 11 30 11 31 11 32 11 33 11 34 11 35 12 13 12 24 12 25 12 33 13 16 13 24 13 25 13 30 13 32 13 33 13 34 14 16 14 17 14 18 14 24 14 25 14 27 14 29 14 30 14 32 14 35 15 16 15 17 15 19 15 28 15 35 15 37 15 38 16 17 16 18 16 19 16 22 16 25 16 28 16 29 16 32 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 26 22 27 22 30 23 24 23 25 24 28 24 30 24 32 25 32 26 30 27 30 33 34 34 35 35 36 35 37 35 38 36 38 SINGLET 1 0.013872 101 102 a a 105 105 a a 0.010741 0.987868 -0.10363664 -0.99391534 2 0.014472 101 102 a a 105 105 a a 0.985387 0.010708 -0.99266676 0.10347823 3 0.021350 103 104 104 a a a 105 105 106 a a a 0.486627 0.297212 0.190819 0.69758655 0.54517129 -0.43682806 4 0.023085 103 104 104 a a a 105 105 106 a a a 0.480652 0.348730 0.133783 0.69329051 -0.59053385 0.36576347 5 0.024526 104 104 a a 105 106 a a 0.304435 0.669806 0.55175629 0.81841692 6 0.036174 99 100 a a 105 105 a a 0.601230 0.374696 -0.77539048 -0.61212419 7 0.037995 99 100 104 104 104 a a a a a 105 105 105 107 108 a a a a a 0.075430 0.091133 0.013539 0.785961 0.021075 -0.27464433 0.30188231 0.11635737 0.88654453 -0.14517179 8 0.038218 98 99 100 104 a a a a 105 105 105 107 a a a a 0.012710 0.301903 0.495235 0.161969 0.11273930 -0.54945673 0.70372938 -0.40245385 9 0.042835 103 a 106 a 0.979153 0.98952184 10 0.044932 101 102 a a 106 106 a a 0.142003 0.844043 0.37683261 0.91871816 11 0.046084 98 100 a a 105 105 a a 0.971583 0.010091 -0.98568902 0.10045538 12 0.046913 101 102 a a 106 106 a a 0.849616 0.144510 0.92174610 -0.38014532 13 0.049680 96 97 a a 105 105 a a 0.020172 0.970223 -0.14202875 -0.98499873 14 0.050365 103 104 104 a a a 107 107 108 a a a 0.025951 0.024369 0.926750 0.16109282 0.15610609 0.96267834 15 0.051389 96 97 a a 105 105 a a 0.938192 0.018915 -0.96860314 0.13753305 16 0.056782 103 104 a a 107 108 a a 0.962293 0.026575 -0.98096535 0.16301708 17 0.058112 94 95 a a 105 105 a a 0.035914 0.939593 -0.18950982 -0.96932612 18 0.059043 101 101 102 102 a a a a 107 108 107 108 a a a a 0.070164 0.010697 0.880309 0.025620 0.26488489 0.10342452 0.93824774 0.16006300 19 0.060011 101 102 a a 107 107 a a 0.904292 0.077713 0.95094257 -0.27877106 20 0.061801 94 95 a a 105 105 a a 0.952930 0.032236 0.97618137 -0.17954370 21 0.064348 93 99 100 a a a 105 106 106 a a a 0.401962 0.044167 0.534440 0.63400467 -0.21015998 0.73105416 22 0.064430 93 99 100 a a a 105 106 106 a a a 0.583877 0.055048 0.345815 0.76411857 0.23462251 -0.58806028 23 0.066049 99 100 100 a a a 106 106 107 a a a 0.873958 0.102202 0.011237 -0.93485696 -0.31969065 0.10600440 24 0.067456 103 a 108 a 0.966730 0.98322411 25 0.068780 101 101 102 102 a a a a 107 108 107 108 a a a a 0.011437 0.171923 0.029280 0.775056 -0.10694441 0.41463617 -0.17111476 0.88037283 26 0.072426 101 102 a a 108 108 a a 0.807160 0.182035 0.89842096 -0.42665505 27 0.074613 103 104 a a 109 109 a a 0.042075 0.942633 -0.20512097 0.97089273 28 0.077204 97 98 99 100 a a a a 106 106 107 107 a a a a 0.021683 0.840454 0.027429 0.095266 -0.14725042 0.91676289 -0.16561630 -0.30865202 29 0.077704 98 99 99 100 a a a a 106 107 108 107 a a a a 0.113429 0.027909 0.011010 0.826057 0.33679223 0.16706121 -0.10492966 0.90887680 30 0.079155 99 103 104 104 a a a a 107 110 110 111 a a a a 0.044519 0.050218 0.846453 0.013749 0.21099570 -0.22409466 -0.92002854 0.11725572 31 0.079840 98 99 99 100 100 104 a a a a a a 106 107 108 107 108 110 a a a a a a 0.010306 0.834144 0.019524 0.036387 0.027184 0.050255 0.10151907 0.91331506 0.13972789 -0.19075415 -0.16487426 0.22417528 32 0.081399 96 97 a a 106 106 a a 0.496656 0.485137 -0.70473797 -0.69651760 33 0.081833 96 97 98 a a a 106 106 106 a a a 0.486280 0.473812 0.025407 0.69733762 -0.68833980 -0.15939491 34 0.084920 101 101 101 101 102 102 103 a a a a a a a 109 111 112 113 109 112 109 a a a a a a a 0.506393 0.036360 0.163173 0.015114 0.166386 0.051496 0.012897 0.71161313 0.19068259 -0.40394730 -0.12293929 -0.40790401 0.22692626 -0.11356631 35 0.086186 100 101 103 103 103 103 104 104 104 a a a a a a a a a 112 109 109 111 112 113 109 111 112 a a a a a a a a a 0.012322 0.019190 0.305480 0.010418 0.105409 0.015356 0.031011 0.149407 0.300084 -0.11100559 -0.13852729 -0.55270247 -0.10206760 0.32466735 0.12391976 -0.17609806 0.38653200 -0.54779906 36 0.086432 101 101 101 101 102 102 102 102 103 103 103 104 104 104 a a a a a a a a a a a a a a 110 111 112 113 110 111 112 113 110 111 113 110 111 112 a a a a a a a a a a a a a a 0.071712 0.041209 0.024140 0.017351 0.274078 0.159153 0.078266 0.066154 0.015969 0.033790 0.011694 0.015060 0.094310 0.051872 -0.26779066 0.20299888 0.15537191 -0.13172434 -0.52352450 0.39894027 0.27975993 -0.25720437 0.12636940 -0.18382088 0.10813994 -0.12272078 -0.30709853 -0.22775492 37 0.087050 101 101 102 102 102 102 103 103 103 104 104 104 104 a a a a a a a a a a a a a 110 111 110 111 112 113 110 111 113 110 111 112 113 a a a a a a a a a a a a a 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