Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 14s9p5d1f 7s4p1d 4s1p 3s2p1d 5s3p2d1f 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 C C C C C Ti C C C N N H H H H H H H H H H H H 1 1 1 1 1 2 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 171.966 AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.974,-1.6673,-.536;.9109,-1.4245,.8538;1.8415,-.4019,1.1718;2.4707,-.0056,-.0288;1.9277,-.7777,-1.0879;.152,.5543,-.3199;-1.5654,.5776,1.3163;-2.1666,-.1049,.3309;-2.9819,-.9195,-.2978;-.8967,.5683,-1.6491;.6305,2.3726,-.0496;2.0259,.0139,2.1619;.2609,-1.9444,1.5578;3.2209,.7764,-.1346;2.1917,-.696,-2.1411;.3684,-2.3807,-1.092;-1.1018,.0474,2.1525;-1.5375,.4123,-2.4255;1.407,2.7311,.4991;.2096,3.1329,-.5756;-1.6596,1.6647,1.3846;-3.9143,-1.2109,.1983;-2.768,-1.3182,-1.2892;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7 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 711 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-3_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.9674519682 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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