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:.9589,-1.6703,-.5118;.925,-1.41,.8762;1.865,-.3872,1.1623;2.4717,-.0088,-.0561;1.906,-.793,-1.0938;.1535,.5588,-.3112;-1.575,.5621,1.313;-2.1682,-.1125,.3172;-2.9794,-.9207,-.325;-.8871,.5831,-1.6465;.6296,2.375,-.0223;2.0702,.0409,2.143;.2886,-1.9191,1.6;3.2223,.7692,-.1866;2.1494,-.7264,-2.153;.3398,-2.3888,-1.046;-1.1186,.0251,2.1488;-1.5231,.4324,-2.4281;1.4057,2.7289,.53;.21,3.1396,-.5432;-1.6705,1.6486,1.3895;-3.9151,-1.2164,.1622;-2.7585,-1.3105,-1.3184;/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_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.9669367530 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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0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2043 1.2022 0.3018 1.0095 1.1914 0.3350 1.0168 1.2320 0.2602 1.0108 1.1892 0.3124 1.0134 0.3488 1.0117 0.3924 0.2479 1.9204 1.2003 1.5589 0.9170 0.8893 2.0272 0.1798 0.9354 0.9165 0.9360 0.9510 0.9540 0 1 0 4 0 5 0 15 1 2 1 5 1 12 2 3 2 5 2 11 3 4 3 5 3 13 4 5 4 14 5 6 5 7 5 9 5 10 6 7 6 16 6 20 7 8 7 9 8 21 8 22 9 17 10 18 10 19 -0.025820099 -1269.947149079412 -2.57984 2.05323 -0.52662 -1.38968 1.38537 -0.00430 2.14068 -1.77750 0.36317 0.63972 1.62603 298.15 1.00 184.10 -1269.94714908 0.18136343 0.00954436 0.00141627 0.00141627 -1269.75340874 0.01237691 0.18136343 0.19374034 -1269.75340874 0.00094421 -1269.75246454 0.00000000 0.01609822 0.01433198 0.01973559 0.05016579 -1269.75246454 -0.05016579 -1269.80263033 0.14451875