Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 7s4p1d 7s4p1d 6s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 3s2p1d 3s2p1d 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 Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H 1 2 2 3 3 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 5 2 2 2 2 6 7 2 2 1 Os ECP Def2-ECP 0 Os 1 377.0695219999999 AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;3;38;39/E:2*(1,2,3);;;;;;/CRV:;;1.1,2.1;1.4;;;;/rA:39nOsH2H0P4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s32s33s36;s1;s1;/rC:-.0306,-.5013,-.1802;.0893,.61,1.2224;.1449,1.32,-.8767;-2.3752,-.3194,-.1653;2.3157,-.5846,-.2327;3.0472,-2.1726,-.7673;4.1475,-2.1403,-.7601;2.6998,-2.968,-.0918;2.6856,-2.4057,-1.7787;3.1019,.6334,-1.3492;2.7528,1.6392,-1.075;4.2,.5915,-1.2899;2.7823,.4291,-2.3814;3.1305,-.2708,1.3725;2.8182,-1.0501,2.083;4.2279,-.27,1.2867;2.7766,.6946,1.7628;-3.0468,1.2434,-.8373;-4.1453,1.2692,-.7753;-2.6265,2.0758,-.2549;-2.7372,1.3529,-1.8867;-3.2855,-1.6031,-1.0971;-3.0119,-2.5897,-.6959;-4.3758,-1.4664,-1.028;-2.9705,-1.5689,-2.1495;-3.1242,-.4052,1.4989;-2.6863,.396,2.1113;-4.2188,-.2957,1.4604;-2.868,-1.3718,1.9567;-.11,-2.0677,.8182;-.1599,-3.0632,1.4064;1.2685,3.2174,.2024;-.3142,3.4939,-.0714;-1.1675,2.1193,1.7491;.8002,2.0324,2.3147;-.0049,1.9657,1.3894;.361,2.764,.1385;-.0035,.7332,-1.5081;-.087,-1.4665,-1.521;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2;3/E:(1,2,3,4,5,6)(12,13);/CRV:7.2,8.4,10.1,11.6,12.4,13.4,14.2; 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 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 967 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-19_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1323.2387645183 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. 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