Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 6s3p2d1f 3s2p1d 3s2p1d 2s1p 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 Ta N N N N C H H C H 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 H H C H H H H C H H 1 2 2 2 2 3 4 4 3 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 1 Ta ECP Def2-ECP 0 Ta 1 369.0923999999998 AuxInfo=1/0/N:6,11,9;31,35,2;15,19,3;23,27,4;38,43,5;1/E:5*(1,2);/CRV:1.3,2.3,3.3;4*3-1;/rA:45nTaNNNNCHHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;s1;s6;s6;s6;s9;s9;s11;s11;;s3s14;s15;s15;;s3s18;s19;s19;;s4s22;s23;s23;;s4s26;s27;s27;;s2s30;s31;s31;;s2s34;s35;s35;s5;s38;s38;s38;;s5s42;s43;s43;/rC:-.0211,-.1855,.0337;-.2909,-1.8437,-1.0356;-2.0947,.0156,.4766;2.0677,-.051,-.2058;-.1472,1.5081,-1.1706;.0875,-1.3209,2.0833;-.8916,-1.7905,2.1987;.9107,-2.0194,2.2275;.4129,-.0084,2.5614;1.4905,-.0589,2.7815;-.1998,1.2117,2.5025;-1.2663,1.3824,2.2488;.3086,2.1755,2.5403;-2.398,-.2136,2.5883;-2.7825,-.6417,1.6479;-2.5898,-1.7158,1.5794;-3.8591,-.432,1.638;-2.6902,1.7775,-.5665;-2.5093,1.3844,.4469;-3.4503,1.6395,.9744;-1.8085,2.0945,.8901;4.0634,-.6953,.4095;2.9903,-.7116,.6705;2.8556,-1.804,.8639;2.8375,-.1898,1.6109;3.8207,.785,-1.1005;2.7136,.7753,-1.1845;2.5838,.4949,-2.27;2.3743,1.8031,-1.0729;1.855,-2.5123,-.7889;1.0217,-2.4755,-1.5081;1.4035,-1.9296,-2.3731;.7326,-3.5002,-1.7716;-1.196,-3.6436,-1.6233;-1.4337,-2.7248,-1.0696;-1.846,-3.0802,-.1104;-2.2789,-2.2112,-1.5478;-.1899,1.5487,-2.6476;.7293,1.1548,-3.0989;-.2844,2.5495,-3.1018;-1.0659,.9788,-2.9685;-.2112,3.6619,-1.2579;-.0317,2.8079,-.5807;.9841,3.0885,-.1873;-.7065,2.922,.2679;/R:/0/N:11,15,19,23,27,31,35,38,43,9,6,3,4,2,5,1/E:(2,3,4,5,6,7,8,9)(12,13,14,15)/CRV:1.3,10.3 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 1143 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-15_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1439.2090047094 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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