Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 4s1p 7s4p1d 7s6p5d1f 7s4p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 3s2p1d 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 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 3 3 3 4 2 2 2 2 2 2 2 5 1 Nb ECP Def2-ECP 45 Nb 1 442.1816831999999 AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3CCC3HC3HC3HC3CC3HC3HC3HC3C3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s22s23s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:2.2938,.0938,3.9427;3.0198,-.6829,3.6619;1.9581,-.0841,4.9737;2.824,1.0609,3.9352;1.1259,.1,3.0017;-.1457,.4967,3.4343;-.2663,.6782,4.5029;-1.2555,.7959,2.6268;-2.4809,1.3036,3.3437;-2.8293,2.253,2.9095;-2.2646,1.4615,4.4072;-3.3256,.6013,3.2705;-2.4037,1.2166,.5895;-3.6113,.4991,.6066;-4.7182,.9491,-.1109;-5.6469,.3735,-.084;-4.6437,2.1227,-.8578;-5.5104,2.474,-1.4218;-3.4491,2.8454,-.8745;-3.3791,3.7721,-1.4495;-2.3409,2.4003,-.1611;2.3451,-.2923,.8583;2.2388,-1.2698,-.2156;3.1876,-1.1565,-1.2811;3.1376,-1.8839,-2.0955;4.1753,-.209,-1.2854;4.8775,-.1487,-2.1191;4.3301,.663,-.1634;5.1616,1.3725,-.1459;3.4586,.6218,.8863;1.2627,2.804,-1.5482;-1.0379,-2.9358,-.5985;-1.4682,-3.4953,.2335;-.0476,-3.5164,-1.4047;.2892,-4.5359,-1.2035;.5213,-2.8029,-2.4478;1.2998,-3.2252,-3.0843;.107,-1.4826,-2.6631;-.9679,-.921,-1.9627;-1.395,.0311,-2.2852;-1.5337,-1.667,-.9136;-2.3965,-1.2572,-.3888;-1.2546,.7439,1.2769;1.2724,-.2814,1.7383;.7158,1.6209,-1.0017;.3676,.1653,-.0561;.5852,3.6704,-1.4159;2.2298,3.0629,-1.078;1.4462,2.6969,-2.6331;-1.4002,2.9519,-.1797;-3.6786,-.4175,1.1981;1.8055,-2.2571,-.0219;3.5752,1.2932,1.7386;.6725,-.7919,-3.6428;/R:/0/N:9,1,31,17,15,19,26,28,14,21,24,30,6,8,5,13,23,22,45,43,44,46;32,34,41,36,39,38,54/E:(5,6)(9,10);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2;1.3,2.3,3.3,4.3,5.3,6.3 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 1736 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-8-degsm_irc HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 548 ENuc 2993.9369553095 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 2.302e-04 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.218 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal16 irc maxiter 600 inithess read hess_filename "reaction-8_degsm_freq.hess" DE_Init_Displ 1.0 maxcore 2500 442.1816831999999 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67.4460 67.8165 68.0764 68.5181 69.1777 69.4598 69.7786 69.9549 70.6277 70.8501 71.1309 71.5800 71.6687 71.7397 71.9816 72.3633 72.5281 72.7740 72.9164 73.1597 73.2760 73.6233 74.6177 74.7688 74.9615 75.0395 75.3547 75.4196 75.6433 75.7010 76.1882 76.2942 76.7896 77.6176 78.0560 78.1900 78.5285 78.6420 78.8528 79.1146 79.4634 79.8522 79.9498 80.3229 81.1178 81.2922 81.6552 81.9190 82.1059 82.2328 82.4708 83.7651 84.0695 84.2346 84.6976 84.9888 85.1110 85.8849 86.4665 86.7401 87.1849 87.7567 88.9453 90.0043 91.0092 93.0578 94.7510 96.9816 97.6532 98.7913 100.0460 106.9595 1002.6360 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F -0.006660 0.060964 0.048526 0.068911 0.003853 -0.080586 -0.010810 0.019446 0.014611 0.072266 0.037640 0.052254 0.007470 -0.019395 -0.026604 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0.9857 0.9935 0.9948 3.9544 3.8586 3.8539 0.9813 3.8143 0.9818 3.8139 0.9813 3.8709 3.8498 3.7837 3.8805 0.9870 3.8604 0.9816 3.8815 0.9806 3.8592 3.9469 3.8188 0.9813 3.8534 0.9819 3.8378 0.9933 3.8263 3.7605 0.9755 3.7891 1.0129 3.1004 3.1380 3.3357 5.7418 0.9731 0.9819 0.9703 1.0032 0.9884 0.9810 0.9973 1.1740 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9540 0.9517 0.9413 1.0761 1.3602 1.3258 0.9422 1.3988 1.0793 1.3484 0.9387 0.9534 0.9382 1.3744 1.3969 0.9618 1.3751 0.9675 0.9808 1.3915 0.9886 1.3639 0.9798 1.3768 0.9733 1.0523 1.1848 0.9738 0.4748 1.1790 0.5159 0.9086 0.9631 1.5957 0.9840 1.1869 0.9733 1.5938 0.9795 1.0282 0.9502 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