Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 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 35 36 37 38 39 40 41 42 43 S S C 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 H H H H H H H H H 1 1 2 3 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:44nS1S1CNNOOCC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s7;s6;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;s3;s3;s3;/rC:3.4497,-2.2267,-4.3635;-5.5373,1.2054,-1.2471;1.6277,.1149,5.4654;1.5228,-3.5871,-.0319;-.9502,1.4524,.5667;.4325,.662,-1.9271;-2.6169,-2.6516,-1.227;-.34,-1.4326,.1955;1.8907,-.0191,2.9658;1.437,-.3927,1.7069;1.1402,-.2742,4.1092;.2054,-1.0226,1.5592;-.0893,-.9217,3.95;-.5518,-1.2881,2.7011;-1.6276,-.7209,-.1895;-2.6542,-1.4023,-.8381;-1.8976,.629,.077;-3.8168,-.8114,-1.1438;-3.0849,1.1653,-.2511;-4.1358,.5069,-.8782;2.3517,-2.82,-2.0293;2.5051,-1.9388,-3.0911;1.5363,-2.6455,-.9726;1.7859,-.7777,-2.8932;.707,-1.5044,-.8996;.9514,-.5392,-1.8662;2.1278,-4.3919,-.0912;-1.7767,-3.0837,-1.0328;.0482,.9752,-1.088;-1.199,2.4032,.8029;-.6561,-2.4754,.3474;2.8537,.4703,3.0582;2.0611,-.1933,.8412;-.6895,-1.145,4.8255;-1.5123,-1.7882,2.6147;1.9263,-.0432,-3.5781;2.9437,-3.6393,-2.0955;-3.2844,2.1371,-.0453;-4.5302,-1.3586,-1.6144;-.2478,1.0278,1.1722;1.1646,-3.3731,.8859;2.5973,.6091,5.4195;1.7225,-.7636,6.1086;.9214,.7909,5.9538; 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 4646 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-cation__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 768 ENuc 2706.5703146904 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 4.355e-07 Time for diagonalization 0.082 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.139 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:44nS1S1CNNOOCC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s7;s6;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;s3;s3;s3;/rC:3.4497,-2.2267,-4.3635;-5.5373,1.2054,-1.2471;1.6277,.1149,5.4654;1.5228,-3.5871,-.0319;-.9502,1.4524,.5667;.4325,.662,-1.9271;-2.6169,-2.6516,-1.227;-.34,-1.4326,.1955;1.8907,-.0191,2.9658;1.437,-.3927,1.7069;1.1402,-.2742,4.1092;.2054,-1.0226,1.5592;-.0893,-.9217,3.95;-.5518,-1.2881,2.7011;-1.6276,-.7209,-.1895;-2.6542,-1.4023,-.8381;-1.8976,.629,.077;-3.8168,-.8114,-1.1438;-3.0849,1.1653,-.2511;-4.1358,.5069,-.8782;2.3517,-2.82,-2.0293;2.5051,-1.9388,-3.0911;1.5363,-2.6455,-.9726;1.7859,-.7777,-2.8932;.707,-1.5044,-.8996;.9514,-.5392,-1.8662;2.1278,-4.3919,-.0912;-1.7767,-3.0837,-1.0328;.0482,.9752,-1.088;-1.199,2.4032,.8029;-.6561,-2.4754,.3474;2.8537,.4703,3.0582;2.0611,-.1933,.8412;-.6895,-1.145,4.8255;-1.5123,-1.7882,2.6147;1.9263,-.0432,-3.5781;2.9437,-3.6393,-2.0955;-3.2844,2.1371,-.0453;-4.5302,-1.3586,-1.6144;-.2478,1.0278,1.1722;1.1646,-3.3731,.8859;2.5973,.6091,5.4195;1.7225,-.7636,6.1086;.9214,.7909,5.9538; 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19.5118 19.6249 19.6683 19.7319 19.9003 20.0820 20.1613 20.2359 20.5426 20.5925 20.6959 20.7112 20.9413 21.0169 21.0435 21.1511 21.2571 21.4063 21.4722 21.6542 21.7339 21.8855 22.0130 22.1029 22.3258 22.4415 22.6316 22.8318 22.9446 22.9654 23.0922 23.2481 23.4255 23.5366 23.7661 23.8630 23.9813 24.0775 24.1422 24.2291 24.3654 24.5938 24.8086 24.8793 25.0039 25.1020 25.2483 25.3353 25.4851 25.5553 25.6678 25.7450 26.0138 26.1465 26.4412 26.5451 26.9022 27.1425 27.2891 27.3815 27.6083 27.8319 27.9685 28.2223 28.3329 28.4716 28.5817 28.7243 29.2456 29.4186 29.5180 29.8274 29.9963 30.3121 30.3918 30.5770 30.6363 30.9112 31.3320 31.3998 31.5358 31.7526 31.8009 32.0529 32.1951 32.2935 32.4494 32.5691 32.8308 32.9633 33.1089 33.2494 33.6392 33.8057 33.9726 34.1262 34.3543 34.4792 34.5409 34.9686 35.0746 35.3026 35.3516 35.5619 35.7126 35.9894 36.0243 36.2122 36.4441 36.6377 36.7367 36.8172 36.9545 37.0764 37.2441 37.6024 37.6861 37.8083 37.9126 38.1052 38.2820 38.3241 38.5477 38.6949 38.8730 39.0119 39.1580 39.4144 39.6503 39.8171 39.8739 40.0543 40.1744 40.2622 40.4081 40.5450 40.6264 40.7709 40.8865 41.1405 41.3292 41.7252 41.8255 42.0277 42.1273 42.4016 42.5884 42.8297 43.0247 43.0330 43.3895 43.4926 43.5885 43.8197 43.9271 44.1079 44.2509 44.6029 44.6868 44.9119 44.9634 45.0619 45.3170 45.3575 45.6921 45.8774 45.9651 46.2365 46.4637 46.6131 46.6653 47.0171 47.1354 47.2508 47.3758 47.5224 47.5771 47.8596 48.0440 48.1740 48.4017 48.6087 48.6707 48.7157 48.7839 49.2264 49.5036 49.5625 49.7809 49.9223 50.1042 50.2055 50.4378 50.5809 50.7354 50.8828 50.9944 51.4048 51.4238 51.4922 51.7951 51.9272 51.9969 52.1379 52.3576 52.5615 52.6893 52.8120 53.1061 53.2193 53.4060 53.5235 53.7436 53.8811 54.1350 54.3787 54.6050 54.7537 55.0052 55.1212 55.2677 55.3826 55.5592 55.6784 55.9812 56.2168 56.3075 56.5797 56.7527 56.9822 57.1847 57.2908 57.8869 58.1708 58.2504 58.5940 58.6526 58.8668 59.0120 59.2803 59.4489 59.5723 59.8099 60.0421 60.1939 60.3618 60.7043 60.7728 61.2736 61.3120 61.7499 61.9522 62.1134 62.3017 62.4278 62.5269 62.8468 62.9160 63.0695 63.3518 63.5628 63.6681 64.1295 64.3181 64.3818 64.7206 64.9495 65.0756 65.6408 65.9515 66.1405 66.4621 66.5824 66.6457 67.0321 67.3430 67.7143 68.1395 68.3074 68.7009 68.7867 69.0446 69.4294 69.7012 70.7376 71.1348 71.5789 72.1547 72.6931 73.0303 73.1787 73.5277 73.8420 74.5039 74.7549 75.3721 75.4331 75.9339 76.1450 76.7480 77.2518 78.1558 78.5670 78.6784 80.1633 80.3987 81.1106 81.9093 83.1990 84.0687 84.7212 85.0369 85.5628 86.3927 86.7602 87.4423 87.8634 88.5975 88.9708 89.6025 90.1063 90.3166 90.9326 91.3069 91.6015 92.5796 94.7696 95.5666 95.6998 99.8786 100.8720 101.6250 106.4451 107.6790 116.1499 123.7615 123.8483 143.7332 2.0000000 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 39 40 41 42 43 S S C 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 H H H H H H H H H 0.016753 0.035536 0.786978 -0.022142 -0.283336 -0.597665 -0.678226 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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 S S C 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 H H H H H H H H H 15.9832 15.9645 5.2130 7.0221 7.2833 8.5977 8.6782 4.8571 6.2635 4.2758 5.5701 4.9304 6.0104 5.2456 5.0587 5.4389 6.1655 7.4423 7.3638 5.5605 7.3699 5.6236 5.7861 7.2785 4.8028 5.8582 1.0586 0.7570 0.7187 1.0147 1.5951 1.8617 2.1752 1.8685 2.2261 1.0352 1.0399 1.0435 1.0058 0.8444 0.9481 1.3045 0.9266 0.9325 16.0000 16.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0355 0.7870 -0.0221 -0.2833 -0.5977 -0.6782 1.1429 -0.2635 1.7242 0.4299 1.0696 -0.0104 0.7544 0.9413 0.5611 -0.1655 -0.4423 -0.3638 0.4395 -0.3699 0.3764 0.2139 -0.2785 1.1972 0.1418 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0.4769 -0.1188 0.5373 0.2670 0.1997 -0.1680 -0.5009 0.6725 -0.1924 -0.3375 0.2717 -0.1689 -0.2944 1.0710 0.3197 -0.1077 0.7959 1.1800 0.7965 1.1245 -0.1065 0.8057 0.6806 0.1814 -0.1620 1.1366 -0.2676 0.7684 0.2255 -0.1405 -0.1128 -0.1014 -0.1133 -0.3346 -0.1295 0.1676 -0.1765 -0.1623 1.2955 1.1214 0.8295 -0.1138 0.4014 -0.2859 0.1595 0.1255 -0.1163 -0.1128 0.1552 -0.1027 0.1109 0 21 1 19 2 9 2 10 2 11 2 12 2 13 2 41 2 42 2 43 3 11 3 22 3 24 3 26 3 40 4 7 4 11 4 16 4 18 4 24 4 25 4 29 4 39 5 16 5 23 5 24 5 25 5 28 6 7 6 14 6 15 6 16 6 17 6 27 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 24 7 25 7 27 7 28 7 30 7 32 7 34 7 39 7 40 8 9 8 10 8 11 8 12 8 13 8 14 8 15 8 16 8 22 8 24 8 25 8 31 8 32 8 33 8 34 9 11 9 12 9 13 9 14 9 15 9 16 9 22 9 24 9 25 9 31 9 32 9 41 10 11 10 12 10 13 10 15 10 24 10 25 10 31 10 32 10 33 10 34 10 41 10 42 10 43 11 12 11 13 11 16 11 24 11 25 11 30 11 31 11 32 11 33 11 34 11 40 12 13 12 16 12 24 12 25 12 32 12 33 12 34 13 14 13 24 13 30 13 33 13 34 13 39 14 15 14 17 14 18 14 19 14 24 14 25 14 27 14 30 14 32 14 38 14 39 15 16 15 17 15 18 15 19 15 25 15 30 15 38 16 18 16 34 16 37 17 19 17 38 18 19 18 37 19 37 20 21 20 22 20 24 20 25 20 36 21 22 21 23 21 24 21 25 21 36 22 23 22 24 22 25 22 30 22 32 22 36 23 24 23 25 23 35 24 25 24 28 24 30 24 32 24 34 24 36 24 39 24 40 25 32 26 40 30 40 SINGLET 1 0.126436 98 98 98 99 99 99 a a a a a a 101 103 104 101 103 104 a a a a a a 0.288490 0.132266 0.021511 0.373548 0.146605 0.023806 0.53711301 -0.36368453 0.14666606 0.61118608 -0.38289039 0.15429343 2 0.127265 100 100 100 a a a 102 103 104 a a a 0.051547 0.229068 0.697008 -0.22703872 -0.47861018 -0.83487014 3 0.127461 98 98 98 98 99 99 99 99 a a a a a a a a 101 102 103 104 101 102 103 104 a a a a a a a a 0.128283 0.025640 0.264428 0.035290 0.169458 0.029317 0.294634 0.038969 -0.35816610 0.16012538 -0.51422547 0.18785598 -0.41165283 0.17122311 -0.54280167 0.19740633 4 0.130172 100 100 100 a a a 101 102 104 a a a 0.341132 0.608604 0.044699 -0.58406499 -0.78013076 0.21142050 5 0.133097 96 97 97 98 99 a a a a a 101 101 102 101 101 a a a a a 0.113429 0.067527 0.015400 0.439522 0.329409 -0.33679283 -0.25985990 0.12409622 -0.66296446 0.57394203 6 0.138452 96 97 97 98 98 99 99 a a a a a a a 101 101 102 101 102 101 102 a a a a a a a 0.095979 0.216161 0.159031 0.019266 0.234773 0.018388 0.231779 -0.30980556 -0.46493148 -0.39878636 0.13880186 0.48453340 -0.13560277 -0.48143392 7 0.141586 96 100 100 a a a 101 101 102 a a a 0.010930 0.648671 0.329321 -0.10454701 -0.80540136 0.57386537 8 0.143588 96 96 97 97 98 98 99 99 a a a a a a a a 101 102 101 102 101 102 101 102 a a a a a a a a 0.712201 0.016296 0.031987 0.045856 0.061150 0.029254 0.052818 0.026892 0.84392031 -0.12765772 -0.17885012 -0.21414120 -0.24728440 0.17103862 0.22982170 -0.16398789 9 0.147284 97 98 98 99 99 a a a a a 101 101 102 101 102 a a a a a 0.654339 0.029646 0.126835 0.023089 0.136374 -0.80891217 0.17218018 -0.35613838 -0.15194915 0.36928842 10 0.152896 97 97 98 99 a a a a 101 102 102 102 a a a a 0.018224 0.747917 0.064897 0.127884 -0.13499710 0.86482179 0.25474880 -0.35760910 11 0.155665 98 98 98 99 99 99 a a a a a a 101 102 103 101 102 103 a a a a a a 0.020647 0.501711 0.011331 0.017896 0.430547 0.010768 -0.14368910 -0.70831558 -0.10644635 -0.13377617 -0.65616113 -0.10377030 12 0.158979 95 96 a a 101 101 a a 0.970564 0.013228 -0.98517191 -0.11501156 13 0.163039 95 96 96 a a a 101 101 102 a a a 0.011605 0.019577 0.927900 -0.10772829 0.13991951 0.96327583 14 0.165755 96 98 99 100 100 a a a a a 103 103 103 103 104 a a a a a 0.023357 0.142576 0.134062 0.528301 0.151070 0.15283139 -0.37759257 0.36614515 0.72684286 -0.38867761 15 0.166380 96 98 99 100 100 a a a a a 103 103 103 103 104 a a a a a 0.043523 0.318092 0.290234 0.235352 0.079072 0.20862241 -0.56399604 0.53873377 -0.48513110 0.28119696 16 0.171402 95 a 102 a 0.983538 -0.99173485 17 0.173361 96 97 98 99 a a a a 103 103 104 104 a a a a 0.019829 0.642497 0.135290 0.175195 -0.14081431 0.80155905 0.36781736 -0.41856274 18 0.176091 96 97 97 98 99 99 a a a a a a 103 103 104 104 103 104 a a a a a a 0.092133 0.186020 0.219920 0.135075 0.017105 0.315650 -0.30353464 0.43130050 -0.46895668 -0.36752610 0.13078674 0.56182695 19 0.177450 98 98 99 99 a a a a 103 104 103 104 a a a a 0.068325 0.533180 0.053208 0.330515 0.26139135 0.73019174 0.23066912 0.57490411 20 0.184598 95 96 96 97 97 a a a a a 103 103 104 103 104 a a a a a 0.173741 0.420649 0.265763 0.022284 0.063464 0.41682293 0.64857448 0.51552172 0.14927751 -0.25191981 21 0.187647 95 96 97 a a a 103 104 104 a a a 0.680912 0.271975 0.013824 -0.82517414 0.52151206 -0.11757527 22 0.190734 95 95 96 96 97 97 98 98 99 99 100 a a a a a a a a a a a 103 104 103 104 104 106 104 105 104 105 105 a a a a a a a a a a a 0.038600 0.058268 0.027432 0.220654 0.389254 0.012467 0.029225 0.032201 0.025149 0.010754 0.039951 0.19646918 0.24138857 -0.16562568 0.46973854 0.62390195 -0.11165752 -0.17095329 -0.17944623 0.15858383 0.10369937 0.19987729 23 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