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W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 2240 IntName NiOTfcoctC1dppf HFTyp RHF Charge 0 Mult 1 NEL 450 Dim 1313 ENuc 11203.6119723739 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 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 0 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 Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 2240 IntName NiOTfcoctC1dppf HFTyp RHF Charge 0 Mult 1 NEL 450 Dim 1313 ENuc 11233.3654178527 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 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 0 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 6 6 6 1 6 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 28 15 6 6 6 6 6 26 6 6 6 6 6 1 6 1 6 6 1 6 1 6 1 6 1 1 1 6 6 15 6 1 1 6 1 1 6 1 6 1 6 6 1 1 1 1 6 6 6 6 6 1 6 1 6 1 6 1 6 1 1 6 1 1 1 1 8 16 8 8 6 9 9 9 830.0044316000005 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0 1 OPT FREQ r2scan-3c pal nprocs 10 maxcore 2750 830.0044316000005 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 C C C H C H C H H C H H H C H H H C H H H Ni P C C C C C Fe C C C C C H C H C C H C H C H C H H H C C P C H H C H H C H C H C C H H H H C C C C C H C H C H C H C H H C H H H H O S O O C F F F 6.2410 5.6734 6.4004 0.7983 6.3951 0.8525 6.2201 0.8028 0.8516 6.3487 0.8513 0.7874 0.8308 6.1953 0.8525 0.8552 0.8404 6.4559 0.8455 0.8520 0.8527 28.1242 14.5923 5.7818 6.0496 5.8099 6.3029 6.1698 26.4046 6.2118 6.0989 6.2419 6.1874 6.0943 0.8259 6.1700 0.8394 5.7336 6.1811 0.8280 6.2202 0.8240 6.2037 0.8241 6.1904 0.8349 0.8425 0.8453 6.2267 6.1917 14.6897 6.1273 0.8484 0.8400 6.1298 0.8476 0.8500 6.1427 0.8155 6.1585 0.8065 6.0431 5.9650 0.8468 0.8478 0.8439 0.8447 6.1577 6.1429 6.1388 6.1578 6.2115 0.7935 6.1911 0.8310 6.1954 0.8338 6.2243 0.8123 6.1304 0.8439 0.8499 6.1276 0.8514 0.8418 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0.9570 3.7683 0.9668 0.9683 3.7970 0.9691 0.9657 0.9679 0.9677 1.6146 5.1813 1.7595 1.7433 4.0804 1.0274 1.0250 1.0138 3.9513 3.2679 3.6481 0.9496 3.6980 0.9607 3.4102 0.9611 0.9588 3.5866 0.9585 0.9413 0.9598 3.3909 0.9602 0.9615 0.9689 3.8074 0.9578 0.9611 0.9590 3.5066 4.3062 3.3964 3.6690 3.4547 4.0936 3.9479 5.7406 3.8062 3.8151 3.8479 3.9020 3.8078 0.9679 3.9272 0.9718 3.4264 3.8258 0.9562 3.8302 0.9647 3.8435 0.9572 3.8335 0.9625 0.9715 0.9719 3.9696 3.9937 3.8778 3.7765 0.9681 0.9652 3.8073 0.9673 0.9682 3.8738 0.9616 3.8841 0.9608 3.6012 3.7157 0.9668 0.9670 0.9715 0.9726 3.8881 3.7523 3.8028 3.8906 3.8219 0.9526 3.8022 0.9626 3.8343 0.9645 3.9046 0.9570 3.7683 0.9668 0.9683 3.7970 0.9691 0.9657 0.9679 0.9677 1.6146 5.1813 1.7595 1.7433 4.0804 1.0274 1.0250 1.0138 -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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 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1.3995 0.9442 1.1698 0.9354 1.1900 0.9145 0.7799 0.9256 0.9510 0.9478 1.1203 0.9387 0.9350 1.4259 1.3383 1.3720 1.4028 1.4435 0.9110 1.4016 0.9323 1.4343 0.9225 1.4484 0.9180 1.3782 0.9423 1.3970 0.9434 1.4001 0.9483 1.4035 0.9343 0.9508 0.9506 1.1533 1.5542 1.5620 0.7809 1.0123 1.0339 1.0070 0 1 0 2 0 8 0 21 1 4 1 21 2 3 2 13 2 15 4 5 4 9 4 11 6 7 6 9 6 17 6 19 9 10 9 12 13 14 13 16 13 17 17 18 17 20 21 22 21 50 21 87 22 23 22 24 22 25 23 26 23 27 23 28 24 29 24 30 25 31 25 32 26 28 26 33 26 34 27 28 27 35 27 36 28 33 28 35 28 37 28 48 28 49 28 57 28 59 29 38 29 39 30 40 30 41 31 42 31 43 32 44 32 45 33 35 33 46 35 47 37 48 37 49 37 50 38 51 38 52 40 51 40 53 42 54 42 55 44 54 44 56 48 57 48 58 49 59 49 60 50 61 50 62 51 63 54 64 57 59 57 65 59 66 61 67 61 68 62 69 62 70 67 71 67 72 68 73 68 74 69 75 69 76 70 77 70 78 71 79 71 80 73 79 73 81 75 82 75 83 77 82 77 84 79 85 82 86 87 88 88 89 88 90 88 91 91 92 91 93 91 94 -0.070628464 -6041.033256443913 -37.354255207 39.174609865 1.820354658 9.903921194 -9.868446591 0.035474603 -25.732377158 21.613269941 -4.119107217 SCF 4.503553463 11.447123185 298.15 1.00 871.35 -6041.03325644 0.73663123 0.04787633 0.00141627 0.00141627 -6040.24591634 0.05070887 0.73663123 0.78734010 -6040.24591634 0.00094421 -6040.24497213 0.00000000 0.08553701 0.01859920 0.02193729 0.12607351 -6040.24497213 -0.12607351 -6040.37104564 0.66221080