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:.8664,-1.7313,-.4238;.8471,-1.4675,.9639;1.7892,-.4434,1.2375;2.3828,-.0675,.0118;1.807,-.855,-1.0179;.062,.4981,-.2207;-1.656,.4982,1.4155;-2.255,-.1774,.4241;-3.0685,-.9864,-.2141;-.9875,.5226,-1.5489;.5381,2.3147,.0659;2.0042,-.0125,2.2149;.2188,-1.9753,1.6957;3.1313,.7106,-.1285;2.0394,-.791,-2.0797;.2425,-2.4517,-.9496;-1.1922,-.0378,2.2478;-1.628,.372,-2.3268;1.3183,2.6689,.6122;.1146,3.079,-.4521;-1.7528,1.5845,1.4924;-4.0008,-1.2843,.278;-2.8524,-1.3749,-1.2091;/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-irc_pbe0 HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.9230736114 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.162e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 1.0 hess_filename "reaction-3-ts-opt_pbe0.hess" maxcore 4000 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:.8664,-1.7313,-.4238;.8471,-1.4675,.9639;1.7892,-.4434,1.2375;2.3828,-.0675,.0118;1.807,-.855,-1.0179;.062,.4981,-.2207;-1.656,.4982,1.4155;-2.255,-.1774,.4241;-3.0685,-.9864,-.2141;-.9875,.5226,-1.5489;.5381,2.3147,.0659;2.0042,-.0125,2.2149;.2188,-1.9753,1.6957;3.1313,.7106,-.1285;2.0394,-.791,-2.0797;.2425,-2.4517,-.9496;-1.1922,-.0378,2.2478;-1.628,.372,-2.3268;1.3183,2.6689,.6122;.1146,3.079,-.4521;-1.7528,1.5845,1.4924;-4.0008,-1.2843,.278;-2.8524,-1.3749,-1.2091;/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 -1269.92133009 832.92307361 -2102.84440370 -3389.25238389 1286.40798019 -2533.93966522 1264.01833513 2.00467002 47.999976423388 47.999976423388 95.999952846775 -74.620105347040 -3.392289359035 -78.012394706076 0 1 2 3 4 5 6 7 8 9 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61.3435 61.8956 62.6887 63.3214 63.6843 64.3030 64.3891 64.8303 68.3526 68.4249 69.1141 69.1538 69.3824 71.1023 71.2142 71.8897 73.1684 73.1966 74.1328 75.3545 75.5326 75.7652 77.0531 77.4175 77.6123 77.8381 79.9219 80.6411 84.2366 85.8982 86.1525 86.8342 89.4006 91.9928 94.1683 94.2149 95.0131 0.0000000 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 -0.016929 -0.084315 -0.032641 -0.038352 -0.047686 0.450063 -0.086127 0.023115 -0.165467 -0.461670 -0.410506 0.025656 0.030130 0.030425 0.039031 0.028377 0.100219 0.116193 0.111810 0.127906 0.105190 0.081835 0.073744 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 -0.039655 -0.047433 -0.062369 -0.031835 -0.039003 0.037348 -0.092891 0.091351 -0.082707 -0.122345 -0.159212 0.032628 0.031499 0.034461 0.039176 0.035869 0.057739 0.040368 0.052617 0.062408 0.064003 0.052137 0.045841 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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