Orca 3.0.1 RELEASE 1 2 3 17s11p7d1f 11s6p2d1f 5s1p 6s4p4d1f 5s3p2d1f 3s1p 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 Ni Ni N N N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 313.48060000000004 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1128 RIJ-COSX (HFX calculated with COS-X)) on IntName run HFTyp UHF Charge 2 Mult 5 NEL 176 Dim 668 ENuc 2238.3414223233 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off 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 250 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.004e-05 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.374 sec 2 5 B3LYP def2-TZVP def2-TZVP/J TightSCF RIJCOSX PAL NPROCS 8 END scf MaxIter 250 Brokensym 2,2 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 Ni Ni N N N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H H H H H H H -0.142310 -0.142309 -0.130828 -0.130830 0.022219 0.022217 -0.092288 -0.092289 -0.029126 -0.029125 -0.026245 -0.026244 -0.021298 -0.021299 -0.015280 -0.015279 0.122408 0.122407 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0.7814 0.7807 0.7807 0.7573 0.7573 28.0000 28.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5860 0.5861 -0.4776 -0.4772 0.3901 0.3899 -0.3459 -0.3457 -0.4687 -0.4686 -0.4678 -0.4677 -0.4624 -0.4624 -0.4389 -0.4389 0.2275 0.2275 0.2081 0.2081 0.2323 0.2323 0.2236 0.2236 0.2298 0.2298 0.2049 0.2049 0.2177 0.2177 0.2193 0.2193 0.2411 0.2411 0.2186 0.2186 0.2193 0.2193 0.2427 0.2427 3.7809 3.7807 2.4263 2.4266 3.5539 3.5547 2.6182 2.6176 3.1449 3.1449 3.1403 3.1402 3.1733 3.1733 3.1900 3.1900 0.9772 0.9772 0.9762 0.9762 0.9665 0.9665 0.9830 0.9830 0.9683 0.9683 0.9757 0.9757 0.9682 0.9682 0.9747 0.9747 0.9682 0.9682 0.9673 0.9673 0.9768 0.9768 0.9646 0.9646 2.3748 2.3745 2.4236 2.4240 3.5537 3.5545 2.6147 2.6141 3.1412 3.1412 3.1365 3.1364 3.1691 3.1691 3.1852 3.1853 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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 Ni Ni N N N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H H H H H H H 0.585995 0.586107 -0.477620 -0.477199 0.390123 0.389880 -0.345900 -0.345734 -0.468655 -0.468638 -0.467753 -0.467720 -0.462382 -0.462376 -0.438925 -0.438947 0.227524 0.227504 0.208052 0.208053 0.232260 0.232260 0.223598 0.223596 0.229844 0.229845 0.204888 0.204890 0.217704 0.217705 0.219345 0.219346 0.241114 0.241113 0.218581 0.218589 0.219279 0.219280 0.242687 0.242688 1.623871 1.623872 0.046004 0.046006 0.001926 0.001927 0.075487 0.075490 0.062615 0.062616 0.064115 0.064115 0.067263 0.067263 0.071269 0.071269 -0.001206 -0.001206 -0.001101 -0.001101 -0.000237 -0.000237 -0.001538 -0.001538 -0.000387 -0.000387 -0.001081 -0.001081 -0.001540 -0.001540 -0.001466 -0.001466 -0.000537 -0.000537 -0.001388 -0.001388 -0.001368 -0.001369 -0.000704 -0.000704 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 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