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 PBE-DH-INVEST 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 20 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 0.024 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 0.033 sec 0 1 RKS RIJCOSX aug-cc-pVDZ aug-cc-pVTZ/C TightSCF DEFGRID3 MaxCore 4000 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 tddft mode riints nroots 4 maxdim 16 TDA true triplets true cis dcorr 1 -1.15867 0.47717 -0.68149 0.00002 -0.00004 -0.00002 0.98493 -0.29610 0.68883 0.96898 2.46295 -1.15867 0.51478 -0.64389 0.00002 -0.00004 -0.00002 0.98493 -0.30483 0.68010 0.93655 2.38052 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 0.076581 -0.162117 0.061297 -0.162126 0.044250 0.076586 0.061306 0.044258 0.022136 -0.217030 0.001659 0.250506 0.001654 0.022135 -0.256004 -0.001307 -0.001303 0.245569 -0.027851 -0.027838 -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 0.075344 -0.160602 0.057723 -0.160612 0.042030 0.075348 0.057732 0.042037 0.022673 -0.217612 0.002890 0.250410 0.002885 0.022672 -0.253739 0.000157 0.000162 0.245867 -0.027201 -0.027187 -0.025486 -0.025489 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 5.7695 5.2202 5.6481 5.2195 5.4601 5.7692 5.6422 5.4598 1.6290 5.0398 1.6761 7.3328 1.6756 1.6286 6.0374 1.5755 1.5755 7.4814 1.0435 1.0436 1.0362 1.0363 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 0.2305 0.7798 0.3519 0.7805 0.5399 0.2308 0.3578 0.5402 -0.6290 0.9602 -0.6761 -0.3328 -0.6756 -0.6286 -0.0374 -0.5755 -0.5755 -0.4814 -0.0435 -0.0436 -0.0362 -0.0363 2.7121 4.9854 1.6966 4.9864 3.5036 2.7135 1.6894 3.4935 0.5490 2.4173 0.5233 2.9135 0.5239 0.5491 3.7636 0.7121 0.7121 2.9536 1.0059 1.0059 0.9871 0.9871 2.7121 4.9854 1.6966 4.9864 3.5036 2.7135 1.6894 3.4935 0.5490 2.4173 0.5233 2.9135 0.5239 0.5491 3.7636 0.7121 0.7121 2.9536 1.0059 1.0059 0.9871 0.9871 -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 2.2613 -0.9300 -0.5297 0.3955 0.4642 -0.2789 1.3537 1.4512 1.9976 -0.2909 -0.5307 -1.0039 1.1933 -0.4608 0.5018 -0.2712 -1.0070 1.8021 -0.2751 0.3144 -0.2691 0.7310 -0.9217 0.2004 0.2982 0.1089 2.2563 1.4525 -0.2895 1.1952 -0.4633 -0.2704 0.5032 0.1453 1.1203 -0.4978 -0.1387 0.4816 0.1930 0.1173 0.2233 -0.1573 -0.9262 0.3943 1.3535 1.7990 -0.9256 -0.2681 0.7222 0.2003 0.2998 0.1085 0.4824 1.1209 -0.1437 -0.4970 0.1922 0.1177 -0.1578 0.2231 -0.2794 0.4420 0.5207 0.4500 -0.2786 0.3662 -0.2327 -0.2325 1.1015 1.1016 0.7415 -0.1239 -0.1240 1.1569 1.1571 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 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 5.7698 5.2501 5.6519 5.2495 5.4665 5.7696 5.6461 5.4663 1.6173 5.0538 1.6631 7.3314 1.6627 1.6170 6.0265 1.5628 1.5628 7.4792 1.0420 1.0421 1.0347 1.0348 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 0.2302 0.7499 0.3481 0.7505 0.5335 0.2304 0.3539 0.5337 -0.6173 0.9462 -0.6631 -0.3314 -0.6627 -0.6170 -0.0265 -0.5628 -0.5628 -0.4792 -0.0420 -0.0421 -0.0347 -0.0348 2.8264 5.0284 1.7943 5.0292 3.5679 2.8277 1.7869 3.5579 0.5738 2.4965 0.5507 3.0609 0.5514 0.5739 3.8077 0.7323 0.7323 3.1034 1.0138 1.0138 0.9953 0.9953 2.5620 4.7265 1.5576 4.7272 3.3095 2.5633 1.5503 3.2995 0.5298 2.2618 0.5067 2.8046 0.5074 0.5299 3.5731 0.6912 0.6912 2.8489 0.9740 0.9740 0.9556 0.9556 0.2644 0.3019 0.2367 0.3020 0.2584 0.2644 0.2366 0.2584 0.0440 0.2347 0.0440 0.2563 0.0440 0.0440 0.2346 0.0411 0.0411 0.2544 0.0398 0.0398 0.0397 0.0397 2.1541 -0.8831 -0.5148 0.3711 0.4663 -0.2812 1.2867 1.3912 1.8645 -0.2689 -0.5157 -0.9828 1.1690 -0.4421 0.4938 -0.2658 -0.9858 1.7029 -0.2775 0.2806 -0.2488 0.7158 -0.9102 0.1932 0.2921 0.1077 2.1492 1.3923 -0.2677 1.1709 -0.4446 -0.2650 0.4952 0.1476 1.0555 -0.4949 -0.1364 0.4752 0.1796 0.1136 0.2202 -0.1554 -0.8793 0.3699 1.2865 1.6998 -0.9142 -0.2479 0.7071 0.1931 0.2936 0.1073 0.4761 1.0561 -0.1413 -0.4941 0.1788 0.1139 -0.1559 0.2199 -0.2761 0.4338 0.4903 0.4417 -0.2753 0.3473 -0.2304 -0.2302 1.0697 1.0698 0.7098 -0.1227 -0.1228 1.1247 1.1249 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 0.230537 0.779781 0.351932 0.780494 0.539913 0.230776 0.357789 0.540200 -0.628979 0.960229 -0.676086 -0.332793 -0.675649 -0.628624 -0.037402 -0.575540 -0.575518 -0.481415 -0.043534 -0.043597 -0.036247 -0.036266 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 0.230200 0.749864 0.348103 0.750516 0.533472 0.230440 0.353904 0.533726 -0.617310 0.946175 -0.663128 -0.331360 -0.662695 -0.616958 -0.026518 -0.562833 -0.562813 -0.479200 -0.042011 -0.042074 -0.034741 -0.034759 148.1204 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18.0097 18.0168 18.1618 18.1884 18.6746 18.7429 18.7697 19.0037 19.2306 19.3948 19.5365 19.6084 19.8145 20.0093 20.0719 20.2140 20.2634 20.6697 20.7059 20.9768 21.1212 21.3509 21.4635 21.7883 21.9937 22.4831 22.8169 23.0449 23.1068 23.1569 23.4138 23.5661 23.6456 23.7979 23.9934 24.1394 24.3449 24.3867 24.9207 25.0836 25.1784 25.3631 25.6209 26.0111 26.0632 26.1697 26.5514 26.6392 26.8796 27.0993 27.1907 27.5215 27.5317 28.1855 28.3378 29.2170 29.3745 29.5685 29.8683 30.9024 30.9777 31.0299 31.2406 31.7687 31.9930 32.4437 32.6606 33.5024 33.8610 34.3286 34.3419 35.1533 35.8299 36.4194 36.8001 37.3096 37.3964 38.1331 38.4099 38.6939 39.1325 40.0831 40.6720 40.7204 40.9036 41.3814 41.5047 41.7676 41.9636 42.7645 43.1110 43.3376 43.8498 43.9522 44.7078 44.7907 44.8864 44.9812 45.4436 45.5379 45.7097 46.2355 46.2963 46.4476 46.5258 46.9384 47.6647 47.9014 48.2836 48.3111 48.5933 48.9160 49.1826 49.3960 49.4903 49.7420 50.6065 50.6470 51.1915 51.3273 51.8421 52.1622 52.2466 52.4035 53.2155 54.1911 54.2441 54.6609 54.9495 55.0852 55.5607 55.6901 56.1831 56.6765 56.8060 57.4540 57.6524 57.8290 58.5375 58.5612 59.3487 59.5101 59.6459 59.7733 60.0122 60.5226 61.1145 61.1510 61.4745 61.6871 62.0933 62.2236 62.4376 62.4767 62.5993 63.1493 63.7709 63.9904 64.0080 64.4062 64.6973 64.9213 64.9924 65.4765 66.0061 66.4569 66.8303 67.3902 67.9678 68.5142 68.9115 69.4435 69.4765 70.1020 70.4010 70.6664 71.1237 72.6579 73.5254 73.9585 73.9602 74.8616 75.9399 76.9737 76.9803 77.8232 77.9312 78.4772 80.3181 81.0342 81.3870 83.0910 83.5056 85.3009 85.4421 86.0589 87.5579 87.9380 88.4034 89.9168 93.4791 94.8232 95.3650 95.6452 97.3859 98.4101 99.2093 101.3654 103.9663 108.1478 114.4375 115.9945 118.2731 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 0.427623 0.758282 0.182640 0.758628 0.476498 0.427755 0.188682 0.476418 -0.659540 1.000049 -0.705912 -0.186988 -0.705511 -0.659131 -0.035407 -0.603496 -0.603473 -0.339309 -0.050288 -0.050353 -0.048573 -0.048595 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 0.081436 -0.160004 0.044875 -0.160017 0.041788 0.081437 0.044882 0.041791 0.019943 -0.232175 0.005759 0.264108 0.005753 0.019942 -0.260814 0.003852 0.003856 0.265087 -0.027606 -0.027593 -0.028150 -0.028153 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 5.5724 5.2417 5.8174 5.2414 5.5235 5.5722 5.8113 5.5236 1.6595 5.0000 1.7059 7.1870 1.7055 1.6591 6.0354 1.6035 1.6035 7.3393 1.0503 1.0504 1.0486 1.0486 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 0.4276 0.7583 0.1826 0.7586 0.4765 0.4278 0.1887 0.4764 -0.6595 1.0000 -0.7059 -0.1870 -0.7055 -0.6591 -0.0354 -0.6035 -0.6035 -0.3393 -0.0503 -0.0504 -0.0486 -0.0486 2.8030 4.8540 1.3993 4.8561 3.6207 2.8041 1.3908 3.6099 0.5145 2.6434 0.4931 3.1363 0.4937 0.5147 3.9715 0.6833 0.6833 3.2080 1.0182 1.0182 0.9962 0.9962 2.5460 4.5577 1.1674 4.5597 3.3663 2.5471 1.1590 3.3553 0.4704 2.4153 0.4486 2.8861 0.4492 0.4705 3.7421 0.6417 0.6418 2.9610 0.9785 0.9786 0.9567 0.9567 0.2570 0.2963 0.2319 0.2964 0.2545 0.2570 0.2318 0.2545 0.0441 0.2281 0.0445 0.2502 0.0445 0.0441 0.2294 0.0416 0.0416 0.2471 0.0397 0.0397 0.0395 0.0395 2.2368 -0.8665 -0.2650 0.2539 0.3546 -0.2499 1.2356 -0.1182 1.1911 1.4861 -0.2440 -0.2659 -1.2990 0.1470 1.2256 -0.3256 0.5505 -0.2808 -1.3023 1.8291 -0.2462 0.3499 -0.2652 0.7860 -1.1045 0.1654 0.3106 0.1066 2.2323 1.1930 -0.2426 1.2273 0.1530 -0.3284 -0.2800 0.5522 0.1538 1.0663 -0.6413 -0.1490 0.5407 0.1573 0.1064 0.2105 -0.1497 -0.8641 0.2530 1.2352 -0.1192 1.8262 -1.1093 -0.2653 0.7775 0.1658 0.3121 0.1061 0.5425 1.0661 -0.1542 -0.6409 0.1563 0.1067 -0.1503 0.2101 -0.2914 0.4584 0.5113 0.4669 -0.2906 0.3154 -0.2078 -0.2074 1.0522 1.0523 0.1101 0.1092 0.7917 -0.1033 -0.1034 1.1079 1.1080 0 1 0 2 0 3 0 4 0 5 0 6 0 14 0 15 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 14 5 16 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 0.106281 40 40 41 a a a 45 46 48 a a a 0.699491 0.012579 0.220095 0.83635604 0.11215572 -0.46914278 2 0.131256 40 41 41 a a a 48 42 45 a a a 0.332482 0.011544 0.591655 0.57661287 0.10744145 0.76919108 3 0.142076 38 40 41 a a a 45 45 48 a a a 0.029451 0.216601 0.674568 -0.17161167 -0.46540464 -0.82132098 4 0.162181 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 0.017000 0.328335 0.523504 0.014860 0.012632 0.013212 0.022076 0.016234 -0.13038279 -0.57300498 0.72353542 -0.12190357 -0.11239352 0.11494263 0.14858001 0.12741129 TRIPLET 1 0.091444 37 40 41 41 41 a a a a a 45 48 45 46 54 a a a a a 0.012782 0.195811 0.635718 0.011685 0.011377 0.11305637 0.44250582 0.79731951 0.10809647 0.10666202 2 0.105586 40 41 a a 48 45 a a 0.689121 0.225398 0.83013335 -0.47476103 3 0.116076 40 41 41 a a a 45 47 48 a a a 0.082340 0.011213 0.837533 0.28694920 0.10588962 -0.91516840 4 0.106572 40 40 40 41 a a a a 42 45 46 48 a a a a 0.010986 0.830112 0.014693 0.085160 -0.10481628 -0.91110501 -0.12121577 -0.29182198 1 2 3 4 23325.9 28807.3 31182.2 35594.7 428.7 347.1 320.7 280.9 0.001683546 0.066890416 0.161556722 0.000834503 0.02376 0.76443 1.70567 0.00772 0.00021 0.87431 -0.00004 -0.07968 -0.15415 0.00009 -1.30601 0.00002 0.00000 0.00408 0.00029 0.03700 -494.390217896362 -1.15867 0.71262 -0.44604 0.00002 -0.00000 0.00002 0.98493 -0.32141 0.66352 0.79951 2.03220 MP2 RELAXED