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:-.0295,-.5007,-.1802;.0904,.6102,1.2228;.1445,1.3199,-.8775;-2.3745,-.3235,-.1661;2.317,-.5806,-.2319;3.0511,-2.1682,-.7636;4.1514,-2.1344,-.7551;2.7039,-2.9634,-.0878;2.6912,-2.4027,-1.7753;3.1014,.6371,-1.3501;2.7513,1.6426,-1.0762;4.1996,.5964,-1.2913;2.7814,.4318,-2.3818;3.1308,-.2623,1.3729;2.819,-1.0397,2.0856;4.2283,-.2606,1.2874;2.7759,.7039,1.7603;-3.0491,1.2381,-.8376;-4.1477,1.2614,-.7764;-2.6312,2.071,-.2543;-2.739,1.349,-1.8867;-3.2815,-1.6086,-1.0993;-3.0056,-2.5949,-.6991;-4.3721,-1.4745,-1.0304;-2.9663,-1.5725,-2.1517;-3.1241,-.4124,1.4976;-2.6865,.3876,2.1118;-4.2187,-.3028,1.459;-2.8682,-1.3799,1.9536;-.1067,-2.0666,.8189;-.155,-3.0618,1.4079;1.266,3.2192,.2081;-.3158,3.4937,-.0732;-1.1774,2.1157,1.7408;.7865,2.035,2.3196;-.012,1.9656,1.3887;.3594,2.7647,.14;-.0048,.7336,-1.5086;-.0837,-1.4662,-1.5208;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1323.2707646822 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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