Orca 5.0.3 RELEASE 1 2 3 18s5p2d 5s2p 18s5p2d 4s3p2d 3s2p 4s3p2d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 1 1 1 1 1 1 1 1 2 1 2 3 2 2 1 2 2 3 2 2 2 2 148.1204 AuxInfo=1/0/N:3,7,5,8,1,6,2,4,10,15,12,18/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22nC3C3C3C3C3C3C3C3HC3HNHHC3HHNHHHH/rB:s1;s2;s2;s3;s4;s4;s7;s7;s5s8;s5;s10;s8;s3;s1s6;s1;s6;s15;s18;s18;s12;s12;/rC:1.8784,1.1434,-.0052;.544,.736,-.0059;-.5694,1.5653,-.0062;.544,-.736,-.0059;-1.914,1.2528,-.0044;1.8784,-1.1434,-.0052;-.5694,-1.5653,-.0062;-1.914,-1.2528,-.0044;-.3471,-2.6289,-.0075;-2.5418,0,-.0017;-2.5879,2.104,-.0115;-3.9269,0,-.0458;-2.5879,-2.104,-.0115;-.3471,2.6289,-.0075;2.6902,0,-.0036;2.2247,2.1672,-.0114;2.2247,-2.1672,-.0114;4.0704,0,-.0536;4.5185,-.8376,.2751;4.5185,.8376,.275;-4.3896,.8413,.2494;-4.3895,-.8413,.2494; 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 0.843400 ScalDFX 0.156600 ScalDFC 0.400000 ScalLDAC 0.400000 Perturbative correction 0.600000 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 698 RIJ-COSX (HFX calculated with COS-X)) on IntName SOS1 HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 366 ENuc 632.0755153161 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 100 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.583e-07 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.032 sec 0 1 RKS RIJCOSX aug-cc-pVDZ aug-cc-pVTZ/C TightSCF DEFGRID3 scf MaxIter=100 pal nproc 4 method Functional PBE ScalHFX = 0.8434 ScalDFX = 0.1566 ScalGGAC = 0.4000 ScalLDAC = 0.4000 ScalMP2C = 0.6000 mp2 density relaxed DoSCS true pS 0.8000 pT 0.0000 tddft mode riints nroots 4 maxdim 16 TDA true triplets true cis dcorr 1 DoSCS true scspar 0.0000,0.8000,0.0000,0.8000 -1.15867 0.47718 -0.68149 0.00002 -0.00004 -0.00002 0.98493 -0.29609 0.68884 0.96898 2.46296 -1.15867 0.49847 -0.66020 0.00002 -0.00004 -0.00002 0.98493 -0.30123 0.68370 0.95042 2.41578 MP2 UNRELAXED 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.076582 -0.162122 0.061302 -0.162132 0.044257 0.076587 0.061309 0.044266 0.022131 -0.217031 0.001656 0.250506 0.001651 0.022131 -0.256002 -0.001307 -0.001302 0.245566 -0.027850 -0.027836 -0.026179 -0.026182 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.075948 -0.161154 0.059473 -0.161164 0.043110 0.075953 0.059480 0.043119 0.022143 -0.216920 0.002048 0.250722 0.002044 0.022143 -0.254277 -0.000752 -0.000748 0.245945 -0.027634 -0.027620 -0.025930 -0.025933 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 5.7734 5.2247 5.6432 5.2248 5.4581 5.7729 5.6418 5.4580 1.6291 5.0333 1.6757 7.3331 1.6758 1.6290 6.0352 1.5756 1.5755 7.4812 1.0435 1.0436 1.0362 1.0362 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 0.2266 0.7753 0.3568 0.7752 0.5419 0.2271 0.3582 0.5420 -0.6291 0.9667 -0.6757 -0.3331 -0.6758 -0.6290 -0.0352 -0.5756 -0.5755 -0.4812 -0.0435 -0.0436 -0.0362 -0.0362 2.7155 5.0015 1.7000 4.9998 3.5031 2.7138 1.6973 3.5022 0.5491 2.4052 0.5237 2.9141 0.5237 0.5491 3.7624 0.7123 0.7124 2.9535 1.0058 1.0059 0.9870 0.9870 2.7155 5.0015 1.7000 4.9998 3.5031 2.7138 1.6973 3.5022 0.5491 2.4052 0.5237 2.9141 0.5237 0.5491 3.7624 0.7123 0.7124 2.9535 1.0058 1.0059 0.9870 0.9870 -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 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21 C C C C C C C C H C H N H H C H H N H H H H 5.7753 5.2394 5.6463 5.2395 5.4625 5.7747 5.6449 5.4624 1.6222 5.0418 1.6680 7.3316 1.6680 1.6221 6.0290 1.5682 1.5681 7.4792 1.0429 1.0429 1.0355 1.0356 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 0.2247 0.7606 0.3537 0.7605 0.5375 0.2253 0.3551 0.5376 -0.6222 0.9582 -0.6680 -0.3316 -0.6680 -0.6221 -0.0290 -0.5682 -0.5681 -0.4792 -0.0429 -0.0429 -0.0355 -0.0356 2.7749 5.0127 1.7515 5.0110 3.5339 2.7733 1.7488 3.5330 0.5645 2.4474 0.5404 2.9972 0.5404 0.5646 3.7836 0.7249 0.7250 3.0382 1.0106 1.0107 0.9919 0.9919 2.6240 4.8472 1.6171 4.8455 3.3880 2.6223 1.6144 3.3871 0.5363 2.3146 0.5125 2.8492 0.5125 0.5364 3.6518 0.6986 0.6987 2.8908 0.9861 0.9862 0.9675 0.9675 0.1510 0.1655 0.1344 0.1655 0.1460 0.1510 0.1344 0.1460 0.0282 0.1328 0.0279 0.1480 0.0279 0.0282 0.1318 0.0263 0.0263 0.1474 0.0245 0.0245 0.0244 0.0244 2.1956 -0.8954 -0.5245 0.3854 0.4636 -0.2825 1.3148 1.4301 1.9169 -0.2751 -0.5247 -0.9865 1.1815 -0.4507 0.4972 -0.2672 -0.9886 1.7337 -0.2805 0.2854 -0.2544 0.7105 -0.9131 0.1939 0.2972 0.1080 2.1937 1.4289 -0.2737 1.1817 -0.4515 -0.2679 0.4987 0.1459 1.0838 -0.4899 -0.1372 0.4687 0.1876 0.1157 0.2212 -0.1563 -0.8939 0.3851 1.3135 1.7334 -0.9144 -0.2543 0.7110 0.1929 0.2964 0.1078 0.4697 1.0832 -0.1373 -0.4906 0.1865 0.1152 -0.1565 0.2211 -0.2779 0.4400 0.5042 0.4402 -0.2778 0.3576 -0.2311 -0.2308 1.0818 1.0817 0.7226 -0.1232 -0.1232 1.1368 1.1369 0 1 0 2 0 3 0 4 0 5 0 6 0 14 1 2 1 3 1 4 1 5 1 6 1 13 1 14 1 15 1 16 2 3 2 4 2 5 2 6 2 9 2 10 2 13 2 14 2 15 2 20 3 5 3 6 3 7 3 8 3 14 3 15 3 16 4 7 4 9 4 10 4 12 4 13 4 14 4 15 4 20 4 21 5 6 5 7 5 14 6 7 6 8 6 9 6 12 6 14 6 16 6 21 7 8 7 9 7 10 7 12 7 14 7 16 7 20 7 21 8 9 9 10 9 11 9 12 9 13 9 14 9 20 9 21 11 20 11 21 14 17 14 18 14 19 17 18 17 19 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.226577 0.775338 0.356808 0.775234 0.541855 0.227148 0.358181 0.541967 -0.629145 0.966682 -0.675739 -0.333145 -0.675776 -0.628991 -0.035205 -0.575575 -0.575515 -0.481217 -0.043534 -0.043596 -0.036164 -0.036187 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.224735 0.760598 0.353733 0.760491 0.537519 0.225304 0.355098 0.537628 -0.622238 0.958220 -0.668003 -0.331559 -0.668040 -0.622085 -0.029003 -0.568168 -0.568109 -0.479215 -0.042877 -0.042939 -0.035534 -0.035557 148.1204 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18.0107 18.0216 18.1661 18.1940 18.6738 18.7417 18.7623 19.0050 19.2140 19.4007 19.5375 19.6043 19.8053 20.0307 20.0702 20.2104 20.2796 20.6651 20.7077 20.9772 21.1167 21.3493 21.4744 21.7903 21.9918 22.4828 22.8154 23.0432 23.0987 23.1554 23.4109 23.5635 23.6486 23.7985 23.9925 24.1365 24.3477 24.3853 24.9204 25.0764 25.1825 25.3575 25.6279 26.0085 26.0649 26.1702 26.5511 26.6376 26.8815 27.0989 27.1915 27.5211 27.5327 28.1861 28.3436 29.2141 29.3761 29.5650 29.8711 30.9031 30.9754 31.0305 31.2422 31.7703 31.9943 32.4451 32.6554 33.5027 33.8600 34.3273 34.3417 35.1550 35.8213 36.4173 36.8091 37.3101 37.4088 38.1352 38.4101 38.6940 39.1277 40.0815 40.6808 40.7204 40.9041 41.3775 41.5048 41.7687 41.9639 42.7625 43.1154 43.3373 43.8512 43.9516 44.7073 44.7903 44.8873 44.9788 45.4430 45.5401 45.7098 46.2397 46.2963 46.4525 46.5269 46.9377 47.6650 47.9017 48.2796 48.3069 48.5880 48.9148 49.1792 49.3961 49.4899 49.7426 50.6147 50.6474 51.1919 51.3242 51.8404 52.1623 52.2504 52.4084 53.2208 54.1915 54.2432 54.6580 54.9480 55.0858 55.5661 55.6905 56.1883 56.6760 56.8056 57.4592 57.6483 57.8301 58.5361 58.5589 59.3388 59.5102 59.6462 59.7715 60.0096 60.5224 61.1105 61.1446 61.4751 61.6766 62.0991 62.2230 62.4376 62.4762 62.5982 63.1519 63.7693 63.9920 64.0105 64.4077 64.6873 64.9213 64.9922 65.4759 66.0217 66.4542 66.8296 67.3913 67.9696 68.5225 68.9125 69.4756 69.4784 70.1022 70.3997 70.6762 71.1286 72.6632 73.5247 73.9612 73.9633 74.8636 75.9398 76.9735 76.9784 77.8313 77.9310 78.4774 80.3200 81.0338 81.3874 83.0932 83.5101 85.3007 85.4341 86.0615 87.5589 87.9410 88.4050 89.9196 93.4773 94.8195 95.3667 95.6753 97.3751 98.4094 99.1996 101.3641 103.9631 108.1502 114.4358 115.9962 118.2970 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.346085 0.776708 0.238105 0.776226 0.506985 0.346482 0.241209 0.508481 -0.647970 0.986597 -0.693711 -0.240631 -0.693696 -0.647789 -0.036256 -0.593399 -0.593315 -0.391285 -0.049679 -0.049737 -0.044696 -0.044714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.079060 -0.160608 0.053142 -0.160619 0.042747 0.079064 0.053149 0.042754 0.020330 -0.223744 0.003036 0.258881 0.003031 0.020330 -0.257432 0.000954 0.000959 0.256407 -0.028228 -0.028214 -0.027499 -0.027502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 5.6539 5.2233 5.7619 5.2238 5.4930 5.6535 5.7588 5.4915 1.6480 5.0134 1.6937 7.2406 1.6937 1.6478 6.0363 1.5934 1.5933 7.3913 1.0497 1.0497 1.0447 1.0447 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 0.3461 0.7767 0.2381 0.7762 0.5070 0.3465 0.2412 0.5085 -0.6480 0.9866 -0.6937 -0.2406 -0.6937 -0.6478 -0.0363 -0.5934 -0.5933 -0.3913 -0.0497 -0.0497 -0.0447 -0.0447 2.7593 4.9043 1.5253 4.9041 3.5744 2.7578 1.5211 3.5687 0.5290 2.5439 0.5046 3.0414 0.5046 0.5291 3.8873 0.6930 0.6931 3.0977 1.0113 1.0114 0.9902 0.9902 2.6104 4.7402 1.3916 4.7400 3.4293 2.6090 1.3875 3.4235 0.5006 2.4125 0.4764 2.8952 0.4765 0.5007 3.7567 0.6664 0.6666 2.9524 0.9868 0.9868 0.9657 0.9657 0.1488 0.1641 0.1336 0.1641 0.1451 0.1488 0.1336 0.1451 0.0284 0.1313 0.0282 0.1461 0.0282 0.0284 0.1306 0.0266 0.0266 0.1453 0.0245 0.0245 0.0244 0.0244 2.2635 -0.8947 -0.3743 0.3130 0.3895 -0.2630 1.2865 1.2991 1.6810 -0.2638 -0.3747 -1.1734 0.1168 1.2095 -0.3801 0.5349 -0.2766 -1.1759 1.8261 -0.2606 0.3293 -0.2654 0.7551 -1.0199 0.1767 0.3072 0.1070 2.2615 1.2984 -0.2625 1.2117 0.1188 -0.3809 -0.2776 0.5365 0.1502 1.0944 -0.5778 -0.1440 0.5069 0.1717 0.1095 0.2169 -0.1542 -0.8930 0.3124 -0.1001 1.2850 1.8250 -1.0215 -0.2647 0.7534 0.1764 0.3061 0.1067 0.5060 1.0946 -0.1452 -0.5785 0.1708 0.1089 -0.1544 0.2167 -0.2885 0.4538 0.5239 0.4560 -0.2878 0.3381 -0.2172 -0.2169 1.0698 1.0698 0.1033 0.1029 0.7759 -0.1110 -0.1110 1.1250 1.1252 0 1 0 2 0 3 0 4 0 5 0 6 0 14 1 2 1 3 1 4 1 5 1 6 1 9 1 13 1 14 1 15 1 16 2 3 2 4 2 5 2 6 2 9 2 10 2 13 2 14 2 15 2 20 3 5 3 6 3 7 3 8 3 9 3 14 3 15 3 16 4 7 4 9 4 10 4 12 4 13 4 14 4 15 4 20 4 21 5 6 5 7 5 9 5 14 6 7 6 8 6 9 6 12 6 14 6 16 6 21 7 8 7 9 7 10 7 12 7 14 7 16 7 20 7 21 8 9 9 10 9 11 9 12 9 13 9 14 9 20 9 21 11 20 11 21 14 15 14 16 14 17 14 18 14 19 17 18 17 19 SINGLET 1 0.102532 40 40 41 a a a 45 46 48 a a a 0.699385 0.012649 0.219943 0.83629218 -0.11246598 -0.46898029 2 0.129737 40 41 41 a a a 48 42 45 a a a 0.332224 0.011576 0.591565 0.57638917 -0.10759378 0.76913246 3 0.144624 38 40 41 a a a 45 45 48 a a a 0.029466 0.216572 0.674053 -0.17165792 -0.46537301 -0.82100702 4 0.166616 39 41 41 41 41 41 41 41 a a a a a a a a 43 42 43 46 51 53 60 66 a a a a a a a a 0.016992 0.327218 0.524727 0.014868 0.012530 0.013208 0.021967 0.016242 -0.13035475 -0.57202964 0.72438015 -0.12193280 -0.11193858 -0.11492513 0.14821421 0.12744558 TRIPLET 1 0.091443 37 40 41 41 41 a a a a a 45 48 45 46 54 a a a a a 0.012781 0.195640 0.635655 0.011749 0.011374 -0.11305377 -0.44231266 -0.79727979 0.10839230 -0.10664868 2 0.104578 40 41 a a 48 45 a a 0.688628 0.225344 -0.82983594 0.47470376 3 0.116266 40 41 41 a a a 45 47 48 a a a 0.082311 0.011818 0.836924 -0.28689918 0.10871203 0.91483567 4 0.108754 40 40 40 41 a a a a 42 45 46 48 a a a a 0.011021 0.830019 0.014776 0.085078 -0.10497937 0.91105391 -0.12155749 0.29168192 1 2 3 4 22503.1 28474.1 31741.3 36568.0 444.4 351.2 315.0 273.5 0.001624528 0.066128237 0.164466234 0.000856676 0.02377 0.76456 1.70580 0.00771 -0.00021 -0.87438 0.00008 -0.07965 0.15416 -0.00009 1.30606 0.00001 -0.00000 -0.00407 -0.00011 0.03700 -494.393966890168 -1.15867 0.59801 -0.56065 0.00002 -0.00003 -0.00001 0.98493 -0.31005 0.67488 0.87738 2.23012 MP2 RELAXED