Orca 6.0.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 17s12p7d2f1g 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 6s5p4d2f1g 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C O O C C C F F F F F F O H H O H H Co 1 1 2 1 1 2 2 2 3 3 3 3 3 3 1 4 4 1 4 4 5 316.96281919999996 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21;15;18/E:2*(3,4,5)(6,7);;;/CRV:2*1.3,6.1,7-1;;;/rA:21nO1O1C3OOC3CCFFFFFFO3HHO3HHCo/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;;s18;s18;s4s5s15s18;/rC:1.5295,.6875,7.5985;3.7121,6.4239,6.0286;2.5128,6.3293,6.3257;2.5763,2.5911,8.2787;1.8174,5.2805,6.5632;2.0778,1.4227,8.433;2.2138,.909,9.8971;1.6733,7.6357,6.4481;1.6747,-.3151,10.0599;1.5956,1.7502,10.7633;3.519,.836,10.2613;1.2034,7.7855,7.7126;2.3934,8.7337,6.1466;.6023,7.604,5.6166;1.6089,2.1578,5.4378;2.0317,1.8061,4.6368;1.5071,1.403,6.0997;4.4483,3.9091,5.904;5.1997,3.6011,6.438;4.4331,4.9158,5.9357;2.5953,3.4935,6.5442;/R:/0/N:3,6,8,7,21,12,13,14,9,10,11,2,1,15,18,5,4/E:(1,2)(3,4)(6,7,8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.4,12.1,13.1,14.3,15.3 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 917 IntName Co_2TFA_2H2O_Iso3 HFTyp UHF Charge 0 Mult 4 NEL 157 Dim 616 ENuc 1767.8198444996 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. 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(alpha) 1.000 Maximum AH scaling param. 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AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21;15;18/E:2*(3,4,5)(6,7);;;/CRV:2*1.3,6.1,7-1;;;/rA:21nO1O1C3OOC3CCFFFFFFO3HHO3HHCo/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;;s18;s18;s4s5s15s18;/rC:1.5316,.6862,7.5984;3.7124,6.4231,6.031;2.5125,6.3291,6.3256;2.5738,2.5928,8.2777;1.8154,5.2807,6.5597;2.0779,1.4234,8.4325;2.2146,.9109,9.8971;1.674,7.6361,6.4494;1.6769,-.3135,10.0609;1.5955,1.7523,10.7626;3.52,.8397,10.2613;1.2026,7.7839,7.7137;2.3954,8.734,6.1508;.6039,7.6068,5.6167;1.6088,2.1552,5.4367;2.0319,1.8044,4.6355;1.5079,1.4001,6.0983;4.4472,3.9084,5.904;5.1975,3.5985,6.4383;4.4326,4.915,5.9374;2.5932,3.4934,6.542;/R:/0/N:3,6,8,7,21,12,13,14,9,10,11,2,1,15,18,5,4/E:(1,2)(3,4)(6,7,8,9,10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,5.4,12.1,13.1,14.3,15.3 -2588.89495795912444 1767.81984449955394 -4356.68496392177713 -7106.38338389629098 2749.69841997451385 -0.02983853690105 -5171.20632107988968 2582.31136312076524 2.00254949690900 79.999991022365 76.999991081979 156.999982104344 -191.445867028547 -5.758029135299 -197.203896163847 3.753715 1.5 3.750000 0.003715 -0.023278628 3.753715 1.5 3.750000 0.003715 -0.023278699 3.753715 1.5 3.750000 0.003715 -0.023279638 3.753714 1.5 3.750000 0.003714 -0.023279117 3.753714 1.5 3.750000 0.003714 -0.023278799 3.753714 1.5 3.750000 0.003714 -0.023279006 3.753714 1.5 3.750000 0.003714 -0.023278893 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O C F H Co 1.8240 2.0400 1.7640 1.3200 2.4000 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2021 Cavity Volume 1721.8890 Cavity Surface-area 957.2307 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s 3.753714 1.5 3.750000 0.003714 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 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 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -7529.7979 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14 15 16 17 18 19 20 O O C O O C C C F F F F F F O H H O H H Co 0.119976 0.119205 -0.518429 0.132414 0.132710 -0.519115 -0.628818 -0.629005 0.201625 0.188015 0.187089 0.187188 0.201859 0.188371 0.417762 -0.052208 -0.132983 0.416323 -0.052324 -0.131681 0.172025 0.002520 0.003250 0.011871 0.066694 0.066845 0.010985 0.005395 0.005249 0.001597 0.000331 0.000228 0.000391 0.001552 0.000249 0.057895 0.006668 0.004037 0.057225 0.006591 0.004209 2.686215 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C O O C C C F F F F F F O H H O H H Co 8.3963 8.3964 5.6728 8.4473 8.4506 5.6737 5.5869 5.5875 9.1460 9.1516 9.1522 9.1519 9.1458 9.1514 8.4196 0.7073 0.7343 8.4166 0.7076 0.7353 26.1687 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 27.0000 -0.3963 -0.3964 0.3272 -0.4473 -0.4506 0.3263 0.4131 0.4125 -0.1460 -0.1516 -0.1522 -0.1519 -0.1458 -0.1514 -0.4196 0.2927 0.2657 -0.4166 0.2924 0.2647 0.8313 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