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:.0635,-.0964,.2179;-.1418,-1.7292,-.9373;-1.9726,.0187,.4768;2.1346,-.0554,.0697;-.0417,1.6032,-.9021;.0015,-1.221,2.3501;-1.0652,-1.3892,2.5183;.6351,-2.0987,2.5059;.5751,.0394,2.6358;1.6529,.0246,2.8164;.0257,1.2923,2.4287;-1.0515,1.4624,2.4431;.66,2.1737,2.5457;-3.1552,-1.1549,1.7865;-2.7962,-1.1374,.7362;-2.2444,-2.0689,.5575;-3.6993,-1.1357,.095;-3.6209,1.2469,-.0104;-2.7457,1.2194,.6679;-3.1476,1.2824,1.7006;-2.1385,2.1149,.4893;3.8507,1.0901,.5271;3.3095,.1808,.863;4.0331,-.6563,.7829;3.0887,.3189,1.9274;2.9953,.826,-1.661;2.5482,-.1296,-1.3215;3.3119,-.9188,-1.4694;1.7056,-.353,-1.9896;1.5751,-2.6375,-.1312;.7535,-2.8579,-.8261;1.1961,-3.1178,-1.8081;.2235,-3.758,-.4571;-1.7476,-2.8839,-1.7021;-1.1704,-1.9627,-1.9187;-1.8786,-1.1245,-1.9572;-.7342,-2.0868,-2.9297;-1.0535,1.8874,-1.8871;-.5935,2.0726,-2.8782;-1.6499,2.79,-1.6401;-1.7534,1.048,-1.9965;.3112,3.5872,-.2379;.8341,2.7327,-.7159;1.2289,3.0991,-1.6844;1.6882,2.4631,-.0802;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.4473762780 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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