Orca 5.0.4 RELEASE 1 2 3 4 4s1p 7s6p5d1f 7s4p1d 7s4p1d 2s1p 6s3p2d1f 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 1 2 3 4 1 4 1 1 1 1 1 1 1 1 1 1 Pt ECP Def2-ECP 1 Pt 1 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6417,.4616,-.0206;.0207,-.192,-.0304;2.0397,-.3793,.3536;.2127,2.0491,.0661;-.0692,-1.731,-.1015;-2.157,-.1509,.2376;2.0051,-.3613,1.4568;2.4986,-1.32,.0273;-2.6223,.7586,.2505;1.0168,-.4437,-1.1588;-.2729,2.513,.8373;1.1951,2.3166,.1633;-.1134,2.5044,-.7898;-2.583,-.6816,-.5262;-2.4363,-.6349,1.0956;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 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 357 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-24-irc_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 216.4065461783 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 6.676e-03 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 1 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 150 inithess read Init_Displ length Scale_init_displ 0.2 TolMaxG 1.e-4 TolRMSG 5.e-5 hess_filename "reaction-24-ts-opt_pbe0.hess" maxcore 4000 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6417,.4616,-.0206;.0207,-.192,-.0304;2.0397,-.3793,.3536;.2127,2.0491,.0661;-.0692,-1.731,-.1015;-2.157,-.1509,.2376;2.0051,-.3613,1.4568;2.4986,-1.32,.0273;-2.6223,.7586,.2505;1.0168,-.4437,-1.1588;-.2729,2.513,.8373;1.1951,2.3166,.1633;-.1134,2.5044,-.7898;-2.583,-.6816,-.5262;-2.4363,-.6349,1.0956;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 -273.07167973 216.40654618 -489.47822591 -836.01849620 346.54027029 -465.33215069 192.26047096 2.42032150 23.999993876385 23.999993876385 47.999987752771 -24.577213151562 -1.745530435896 -26.322743587458 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -397.8451 -397.4430 -283.0462 -113.1693 -65.4513 -65.1023 -64.7170 -29.9220 -29.5610 -23.3004 -19.2367 -19.0745 -18.7718 -18.7122 -17.4626 -16.7995 -16.2909 -15.6796 -14.6641 -13.5307 -13.3847 -13.0664 -12.6723 -12.1562 -5.3462 -4.4850 -3.8130 -2.6187 -2.0227 -1.3897 -1.1049 -0.8194 -0.6865 -0.4949 0.2256 0.5415 0.6584 1.2783 1.9517 2.5607 4.7710 5.2004 6.5177 7.8210 8.8270 9.9014 10.0635 10.5774 11.1484 11.6386 11.9650 12.2490 12.4397 12.7488 13.1029 14.0195 14.9943 15.4934 15.8041 16.3520 17.3747 17.9676 18.6894 19.4187 20.3063 20.4018 21.8617 23.3821 24.2234 26.0146 27.1214 27.5266 28.4539 29.2879 30.0511 30.3203 31.4967 32.2079 34.3363 34.8417 35.0267 35.8603 36.4878 37.7308 38.0366 38.1692 38.4886 41.6373 42.3286 44.7615 45.1379 45.3143 46.0574 46.8631 47.1119 47.4343 47.8033 48.6639 50.6621 51.4305 51.5557 51.9124 52.0023 52.8265 53.4892 54.3085 58.2588 59.1147 62.0122 62.3327 62.6524 62.9919 64.7050 68.2320 70.2889 70.3625 70.4670 70.5509 71.0366 73.5268 73.8456 75.8059 76.2805 85.7223 85.9825 86.1725 86.6334 1382.9491 7686.7565 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.098743 0.199315 -0.276175 -0.265337 0.002432 -0.241079 0.136430 0.129760 0.176333 0.115808 0.172647 0.177036 0.180809 0.200789 0.192490 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.054167 -0.013219 -0.050351 0.032495 -0.028442 0.054496 0.079828 0.068698 0.112426 0.095316 0.109747 0.114168 0.115464 0.129737 0.125472 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 0.9013 17.8007 6.2762 7.2653 0.9976 7.2411 0.8636 0.8702 0.8237 0.8842 0.8274 0.8230 0.8192 0.7992 0.8075 1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0987 0.1993 -0.2762 -0.2653 0.0024 -0.2411 0.1364 0.1298 0.1763 0.1158 0.1726 0.1770 0.1808 0.2008 0.1925 0.9633 3.3286 3.9625 3.2888 1.0368 3.3751 0.9659 0.9585 0.9705 1.0510 0.9727 0.9767 0.9665 0.9575 0.9643 0.9633 3.3286 3.9625 3.2888 1.0368 3.3751 0.9659 0.9585 0.9705 1.0510 0.9727 0.9767 0.9665 0.9575 0.9643 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 0.9432 0.8089 0.3516 0.8522 0.4346 0.7821 0.9324 0.9538 0.2031 0.9523 0.9447 0.9499 0.9483 0.9424 0.9436 0 2 1 2 1 3 1 4 1 5 1 9 2 6 2 7 2 9 3 10 3 11 3 12 5 8 5 13 5 14 -0.010464673 -273.082144402438 -0.47487 -0.86794 -1.34281 25.18842 -23.45927 1.72914 7.88796 -7.52656 0.36140 2.21894 5.64010