Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 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 S S Cl 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 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 6 6 6 6 395.7824999999999 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:39nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:4.2234,-4.0151,-2.154;-5.7957,-1.5656,-1.2557;1.3454,4.4328,2.6829;1.1882,-.1521,-1.8333;-1.9787,-3.1859,1.4078;.7901,-3.678,1.3202;-1.41,.5896,-1.4236;-.1456,-1.0642,.6916;1.9095,1.9892,1.6936;1.5566,.7395,1.2122;.9171,2.8669,2.0921;.2263,.3498,1.1167;-.416,2.4986,2.0228;-.7487,1.2452,1.5403;-1.5374,-1.2024,.1238;-2.0375,-.3097,-.8647;-2.3569,-2.2289,.5456;-3.3762,-.4707,-1.2209;-3.6491,-2.2999,.0932;-4.224,-1.4264,-.7823;2.5164,-2.0292,-1.8347;2.9893,-3.2299,-1.3959;1.506,-1.3086,-1.2479;2.3413,-3.7011,-.3075;.9145,-1.7893,-.097;1.2999,-3.0756,.3715;2.9748,-1.6813,-2.6626;-4.259,-3.0412,.4015;1.6035,.0894,-2.7155;.2875,.2903,-1.6029;-.9776,-3.3846,1.5197;-2.6092,-3.9428,1.6053;2.6304,-4.6033,.0411;-3.738,.183,-1.8999;-.1659,-1.6116,1.6399;2.9497,2.2817,1.7604;2.3406,.0549,.9115;-1.1854,3.1895,2.3431;-1.7944,.9648,1.4942; 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 4452 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 727 ENuc 2782.4880644512 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 4.294e-07 Time for diagonalization 0.073 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.148 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 12 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 395.7824999999999 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36.4723 36.6667 36.9494 37.0913 37.1817 37.6574 37.8263 37.9234 38.1799 38.4092 38.6279 38.7081 38.9619 39.2098 39.2858 39.4364 39.6494 39.9091 40.0105 40.1402 40.3563 40.6789 40.8815 40.9604 41.1226 41.2348 41.3726 41.6763 41.8526 42.0754 42.1888 42.4311 42.5625 42.6918 42.9963 43.1228 43.3290 43.3667 43.4725 43.6331 43.9770 44.1276 44.1691 44.5171 44.6604 44.7492 44.8394 44.9859 45.2583 45.4782 45.5627 45.8167 46.1319 46.1909 46.4008 46.5696 46.7456 46.8887 47.1853 47.5056 47.6540 47.7047 47.7984 47.9062 47.9706 48.2409 48.3209 48.6997 48.8692 49.0438 49.1379 49.4812 49.5734 49.6904 49.9068 50.2161 50.3624 50.3907 50.7139 50.9560 51.1523 51.3610 51.6145 51.8641 52.0202 52.2428 52.3187 52.5119 52.6985 52.9802 53.0404 53.2595 53.6077 53.7561 53.8008 54.0512 54.5097 54.6459 54.8582 54.9628 54.9850 55.0870 55.3717 55.4828 55.7517 56.0424 56.1292 56.3472 56.5715 56.7242 56.9426 56.9983 57.2834 57.3246 57.4455 57.7356 57.9053 58.2030 58.3030 58.4432 58.5924 58.7581 59.0854 59.2102 59.4256 59.7061 60.0794 60.1433 60.4913 60.6818 61.0375 61.1619 61.3031 61.6153 61.7014 61.9940 62.0511 62.3040 62.4919 62.6980 62.8521 62.9992 63.6299 63.7894 64.0538 64.4526 64.4897 64.9998 65.2269 65.5016 65.6611 66.0502 66.1110 66.3099 66.5793 66.6485 66.8132 67.1997 67.3917 67.7959 68.0616 68.3090 68.5436 68.7144 68.7268 69.0027 69.0908 69.3367 69.5714 69.6030 69.7625 69.8880 70.2030 70.4900 71.0544 71.5403 71.8600 72.1661 72.3410 72.4514 73.2132 73.3033 73.4224 73.9381 74.1749 74.3375 74.7479 75.1683 75.4376 76.5337 76.6392 77.7774 78.3825 78.5706 78.9166 79.8614 80.1831 80.6266 80.8161 81.4104 81.9562 82.1721 83.3085 83.8736 84.3516 85.0479 85.2893 85.5529 86.5333 87.2627 88.1580 88.5077 90.2574 90.4362 91.2362 93.3052 93.8536 94.7953 95.2492 95.3881 95.7808 96.5109 97.3868 97.6034 98.2127 98.8139 99.1328 99.6445 100.7227 102.5105 103.9501 104.8013 105.2953 106.5921 107.4279 110.5955 120.5211 125.6841 129.0845 133.9484 -0.0000000 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 Cl 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 -0.199747 -0.195861 -0.314481 -0.025535 -0.054495 -0.898107 -0.942815 1.176033 -0.067578 1.249993 -0.116181 0.940156 -0.101471 1.158094 1.446535 0.146790 0.280305 -0.357676 -0.415398 0.455734 -0.274372 0.446332 -0.566731 -0.449111 1.315292 0.731783 -0.099463 -0.061151 -0.123937 0.056882 -0.018367 -0.092706 -0.027505 -0.054844 -0.524932 -0.717591 -0.987448 -0.702448 -1.013977 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 Cl 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 0.576631 0.577600 0.603174 0.362293 0.355371 0.119131 0.137283 -0.085224 -0.009124 0.050973 -0.581786 -0.133607 -0.006287 0.052739 -0.051098 -0.331872 -0.192204 0.150142 0.145269 -0.732896 0.146451 -0.732237 -0.204209 0.149298 -0.055243 -0.327595 0.025532 0.025841 0.005562 -0.098834 -0.099415 0.001650 0.035296 0.035274 0.038168 0.007532 0.014549 0.008347 0.017528 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 Cl 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 16.1997 16.1959 17.3145 7.0255 7.0545 8.8981 8.9428 4.8240 6.0676 4.7500 6.1162 5.0598 6.1015 4.8419 4.5535 5.8532 5.7197 7.3577 7.4154 5.5443 7.2744 5.5537 6.5667 7.4491 4.6847 5.2682 1.0995 1.0612 1.1239 0.9431 1.0184 1.0927 1.0275 1.0548 1.5249 1.7176 1.9874 1.7024 2.0140 16.0000 16.0000 17.0000 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 -0.1997 -0.1959 -0.3145 -0.0255 -0.0545 -0.8981 -0.9428 1.1760 -0.0676 1.2500 -0.1162 0.9402 -0.1015 1.1581 1.4465 0.1468 0.2803 -0.3577 -0.4154 0.4557 -0.2744 0.4463 -0.5667 -0.4491 1.3153 0.7318 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SINGLET 1 0.145305 100 101 101 101 102 103 103 a a a a a a a 105 105 106 107 105 105 107 a a a a a a a 0.011060 0.449201 0.094638 0.206595 0.064718 0.112591 0.020712 0.10516456 0.67022466 0.30763300 0.45452697 0.25439662 0.33554599 0.14391567 2 0.145590 101 102 102 102 103 103 a a a a a a 105 105 106 107 106 107 a a a a a a 0.104097 0.383654 0.190108 0.239525 0.019476 0.030498 0.32264052 -0.61939817 0.43601322 0.48941308 0.13955681 0.17463596 3 0.159372 99 104 104 104 a a a a 105 105 106 107 a a a a 0.023650 0.929055 0.010230 0.010278 0.15378485 0.96387506 0.10114299 -0.10138286 4 0.161624 104 104 104 a a a 105 106 107 a a a 0.019601 0.634109 0.285652 0.14000403 -0.79630978 0.53446432 5 0.170713 103 104 104 a a a 105 106 107 a a a 0.094562 0.254912 0.574749 -0.30750902 0.50488772 0.75812189 6 0.172691 92 99 100 100 101 103 103 104 a a a a a a a a 105 108 106 107 108 106 107 108 a a a a a a a a 0.010721 0.024774 0.010436 0.011228 0.015607 0.442743 0.210960 0.204684 -0.10354101 0.15739771 0.10215702 -0.10596423 -0.12492722 0.66538909 -0.45930426 -0.45241986 7 0.174691 97 100 101 101 101 102 102 103 103 103 104 a a a a a a a a a a a 106 106 106 107 108 106 107 106 107 108 108 a a a a a a a a a a a 0.012787 0.013257 0.119514 0.104725 0.050953 0.027748 0.019477 0.113873 0.040444 0.012757 0.406189 -0.11307958 -0.11513867 0.34570799 -0.32361276 -0.22572862 0.16657650 -0.13955885 0.33745121 -0.20110609 -0.11294730 0.63732938 8 0.176626 101 101 101 101 102 102 102 103 103 103 104 a a a a a a a a a a a 105 106 107 108 106 107 108 105 106 108 108 a a a a a a a a a a a 0.017711 0.332340 0.184680 0.031288 0.044528 0.030117 0.082877 0.022263 0.068369 0.042932 0.102331 0.13308396 0.57648899 -0.42974458 -0.17688402 -0.21101555 0.17354245 -0.28788406 -0.14920748 -0.26147506 -0.20720139 -0.31989214 9 0.177169 100 101 101 101 102 102 102 103 103 103 104 104 a a a a a a a a a a a a 105 105 106 108 106 107 108 105 106 108 107 108 a a a a a a a a a a a a 0.016232 0.011882 0.017148 0.023606 0.352229 0.168747 0.107834 0.106476 0.018971 0.026975 0.014448 0.075771 -0.12740433 -0.10900570 -0.13095013 0.15364275 -0.59348893 0.41078854 -0.32838027 0.32630686 0.13773350 -0.16423922 0.12020014 0.27526542 10 0.177520 100 101 101 102 102 102 102 103 103 104 104 104 a a a a a a a a a a a a 105 105 107 105 106 107 108 105 106 106 107 108 a a a a a a a a a a a a 0.110088 0.019032 0.013963 0.038018 0.062981 0.018947 0.013236 0.501461 0.036249 0.026017 0.031968 0.063802 0.33179475 0.13795564 0.11816689 0.19498102 -0.25096076 0.13764678 -0.11504768 -0.70813940 0.19039049 -0.16129664 -0.17879520 0.25259085 11 0.180106 103 103 103 104 a a a a 107 110 112 109 a a a a 0.011092 0.010510 0.012532 0.885681 -0.10531766 -0.10252046 0.11194586 -0.94110608 12 0.183391 99 100 100 100 101 101 102 103 103 103 104 104 a a a a a a a a a a a a 106 105 106 107 105 107 107 106 107 108 108 111 a a a a a a a a a a a a 0.010209 0.020342 0.147592 0.028081 0.010913 0.020921 0.011744 0.175874 0.348403 0.096986 0.027733 0.010900 -0.10104192 0.14262488 0.38417668 -0.16757482 0.10446743 0.14464215 0.10836942 -0.41937278 -0.59025634 -0.31142609 0.16653086 -0.10440205 13 0.184994 99 99 100 100 100 101 101 102 103 103 104 104 a a a a a a a a a a a a 106 107 105 106 107 107 108 108 107 108 108 111 a a a a a a a a a a a a 0.014392 0.010193 0.028019 0.335939 0.135661 0.015530 0.046960 0.020919 0.013117 0.229343 0.022961 0.043605 0.11996511 -0.10096033 -0.16738907 0.57960239 -0.36832213 -0.12461884 -0.21670336 -0.14463544 0.11452990 0.47889788 0.15152727 -0.20881922 14 0.185058 99 99 100 100 100 100 101 102 102 103 103 103 104 a a a a a a a a a a a a a 106 107 105 106 107 108 105 107 108 106 107 108 110 a a a a a a a a a a a a a 0.015845 0.015237 0.115254 0.142523 0.060458 0.012143 0.018522 0.010558 0.012699 0.040496 0.211141 0.168563 0.068850 0.12587745 -0.12343980 -0.33949127 -0.37752275 0.24588197 0.11019577 0.13609434 0.10275444 -0.11268881 -0.20123737 -0.45950030 0.41056429 0.26239263 15 0.185564 100 100 101 103 103 103 104 104 a a a a a a a a 105 109 105 107 109 110 110 112 a a a a a a a a 0.074836 0.018745 0.010721 0.013167 0.069066 0.013805 0.688372 0.027075 -0.27356222 -0.13691199 0.10354415 -0.11474893 -0.26280486 0.11749511 -0.82968161 0.16454567 16 0.186877 97 100 100 101 101 101 102 102 103 103 104 104 104 104 a a a a a a a a a a a a a a 105 105 106 105 106 109 105 110 105 108 106 110 111 112 a a a a a a a a a a a a a a 0.018847 0.416746 0.016935 0.045942 0.033180 0.013068 0.058334 0.011018 0.030607 0.103517 0.010018 0.032375 0.034838 0.027724 0.13728339 -0.64555864 0.13013351 0.21434062 -0.18215257 -0.11431575 0.24152479 0.10496592 -0.17494908 -0.32174009 -0.10008766 0.17992934 0.18664963 -0.16650433 17 0.187386 101 102 102 102 102 103 104 104 a a a a a a a a 105 105 106 107 108 105 111 112 a a a a a a a a 0.018435 0.371286 0.182150 0.205455 0.029396 0.022362 0.064943 0.043896 -0.13577718 0.60933244 0.42679009 0.45327194 -0.17145374 0.14954078 -0.25483819 0.20951263 18 0.187734 100 100 102 102 102 102 103 103 103 103 103 104 104 a a a a a a a a a a a a a 105 106 105 106 107 108 105 107 108 109 111 111 112 a a a a a a a a a a a a a 0.041163 0.018863 0.027775 0.017306 0.037617 0.019602 0.012774 0.017405 0.063695 0.014439 0.011720 0.491944 0.144436 -0.20288590 -0.13734335 -0.16665925 -0.13155349 -0.19395079 0.14000650 -0.11302387 0.13192905 -0.25237929 -0.12016349 -0.10826054 -0.70138718 0.38004679 19 0.188365 103 103 104 104 104 a a a a a 109 111 110 111 112 a a a a a 0.021200 0.018151 0.060603 0.284541 0.533077 0.14560148 0.13472570 -0.24617691 -0.53342414 -0.73012130 20 0.189642 100 101 101 101 101 102 102 103 103 a a a a a a a a a 105 105 106 107 108 106 107 105 106 a a a a a a a a a 0.067312 0.226020 0.317907 0.261042 0.014813 0.010429 0.014378 0.027891 0.010053 -0.25944487 -0.47541579 0.56383259 0.51092221 0.12170843 0.10212182 0.11990860 -0.16700479 0.10026228 21 0.190788 98 98 98 98 98 99 99 100 100 100 100 101 102 103 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