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:.9583,-1.6722,-.5099;.9241,-1.4103,.8777;1.8646,-.3879,1.1631;2.4719,-.011,-.0555;1.9061,-.796,-1.0925;.1542,.5578,-.3122;-1.5745,.564,1.3128;-2.1688,-.1106,.3178;-2.9813,-.9169,-.3249;-.8858,.5822,-1.648;.6309,2.3739,-.0246;2.0697,.0412,2.1434;.2871,-1.9184,1.6018;3.223,.7663,-.1864;2.15,-.7307,-2.1517;.339,-2.3909,-1.0437;-1.1171,.0275,2.1481;-1.5223,.4333,-2.4293;1.4067,2.7279,.528;.2121,3.1383,-.5465;-1.6695,1.6506,1.3888;-3.9172,-1.2118,.1623;-2.761,-1.3064,-1.3187;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.9093111177 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 -0.0000 1.2044 1.2022 0.3016 1.0095 1.1915 0.3348 1.0168 1.2321 0.2600 1.0108 1.1893 0.3123 1.0134 0.3488 1.0117 0.3916 0.2476 1.9214 1.2003 1.5597 0.9169 0.8895 2.0275 0.1789 0.9353 0.9165 0.9361 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 -0.025817332 -1269.947150227950 -2.58276 2.05411 -0.52864 -1.37913 1.37684 -0.00229 2.14378 -1.77966 0.36412 0.64191 1.63161 298.15 1.00 184.10 -1269.94715023 0.18135790 0.00954809 0.00141627 0.00141627 -1269.75341170 0.01238063 0.18135790 0.19373853 -1269.75341170 0.00094421 -1269.75246749 0.00000000 0.01610551 0.01433226 0.01973559 0.05017336 -1269.75246749 -0.05017336 -1269.80264085 0.14450938