Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 1 2 1 1 2 1 1 3 1 1 4 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Ru ECP Def2-ECP 7 Ru 1 296.07500000000005 AuxInfo=1/1/N:6,7,3,4,1,2,5;9,10;12;11;13;8/E:(1,2)(3,4)(6,7);(1,2);;;;/CRV:5.2;1.2,2.2;1.2;;;/rA:27nC3NCCNCCRuC3C3ClC3ClHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s1;s8;s8s9;s8;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s12;s12;s9;s10;/rC:-.4922,.3221,.187;.3622,.1057,-.8159;-.1667,.5833,-2.0863;-1.6502,.7587,-1.7683;-1.6401,.7989,-.3146;1.6876,-.4383,-.6861;-2.8296,1.051,.4523;-.2495,-.06,2.144;-1.0231,-.7745,4.038;.0824,-.3921,4.4532;-.387,2.2535,2.6581;1.5112,-.121,2.5234;-.2852,-2.374,1.5573;.3132,1.5367,-2.3732;.0176,-.1474,-2.8873;-2.2588,-.0924,-2.1267;-2.0746,1.6839,-2.1854;2.4132,.3147,-.3337;1.6536,-1.2863,.0124;2.0146,-.8061,-1.6685;-3.4089,1.8552,-.0242;-3.4709,.1557,.5329;-2.534,1.4063,1.4519;2.0612,.8013,2.7864;2.0707,-1.0738,2.5383;-2.0224,-1.186,4.0716;.9164,-.1105,5.0744;/R:/0/N:6,7,12,3,4,9,10,1,11,13,2,5,8/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3 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 835 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-29-qcits_irc HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 277 ENuc 1234.7132021925 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 1.028e-03 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.096 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal16 irc maxiter 600 inithess read hess_filename "reaction-29_qcits_freq.hess" DE_Init_Displ 1.0 maxcore 2000 296.07500000000005 AuxInfo=1/1/N:6,7,3,4,1,2,5;9,10;12;11;13;8/E:(1,2)(3,4)(6,7);(1,2);;;;/CRV:5.2;1.2,2.2;1.2;;;/rA:27nC3NCCNCCRuC3C3ClC3ClHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s1;s8;s8s9;s8;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s12;s12;s9;s10;/rC:-.4922,.3221,.187;.3622,.1057,-.8159;-.1667,.5833,-2.0863;-1.6502,.7587,-1.7683;-1.6401,.7989,-.3146;1.6876,-.4383,-.6861;-2.8296,1.051,.4523;-.2495,-.06,2.144;-1.0231,-.7745,4.038;.0824,-.3921,4.4532;-.387,2.2535,2.6581;1.5112,-.121,2.5234;-.2852,-2.374,1.5573;.3132,1.5367,-2.3732;.0176,-.1474,-2.8873;-2.2588,-.0924,-2.1267;-2.0746,1.6839,-2.1854;2.4132,.3147,-.3337;1.6536,-1.2863,.0124;2.0146,-.8061,-1.6685;-3.4089,1.8552,-.0242;-3.4709,.1557,.5329;-2.534,1.4063,1.4519;2.0612,.8013,2.7864;2.0707,-1.0738,2.5383;-2.0224,-1.186,4.0716;.9164,-.1105,5.0744;/R:/0/N:6,7,12,3,4,9,10,1,11,13,2,5,8/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3 -1436.62974091 1234.71320219 -2671.34294310 -4465.27515884 1793.93221574 -2806.01654850 1369.38680759 2.04910441 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15.9776 16.3368 16.5412 16.8471 17.0713 17.2005 17.4886 17.6358 17.7076 17.8037 17.9535 18.1285 18.2652 18.4703 18.5827 18.7533 18.7885 19.0038 19.1895 19.4548 19.9845 20.0298 20.5118 20.8779 21.0940 21.3321 21.7797 22.1077 22.8959 23.0867 23.2800 23.5761 24.1079 24.2833 24.4355 24.7576 24.8811 25.1304 25.3402 25.8363 25.9991 26.2974 26.9210 27.2221 27.9977 28.3467 28.6907 29.1688 30.0252 30.4719 31.1568 31.5059 31.5699 31.8822 32.8118 33.4103 33.8572 34.1742 34.3755 34.6585 34.8359 35.6464 35.9928 36.4476 37.8337 38.4252 39.6582 40.1745 40.7395 41.0884 41.5563 41.9435 42.4019 42.8731 43.0723 44.3300 44.3676 44.9876 45.2124 45.2834 46.2323 46.3288 46.7566 46.9589 47.6378 47.7322 47.9581 48.1611 48.4205 48.9334 49.1690 49.2223 49.9026 50.0476 50.4878 50.4975 50.5626 50.9729 51.7611 51.8558 51.9415 52.3556 52.6291 53.1309 53.7098 54.3953 54.6595 55.1073 55.2819 55.4451 55.7154 56.6643 57.6517 57.7918 57.9267 58.6828 58.8581 59.6233 59.7237 60.0492 60.4428 60.6745 61.1384 61.4409 61.9103 62.6152 63.5374 63.8157 65.1050 65.5494 66.1546 66.8942 67.3186 67.7748 69.5960 70.2731 71.4659 72.8648 73.1911 73.3923 73.5896 74.9517 75.0658 76.5249 77.1235 77.8382 78.2306 78.4238 79.0711 79.9219 80.4782 80.6322 81.3989 81.6438 82.0121 82.6958 84.1627 85.8362 90.6167 90.9409 103.3246 1247.2823 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 0.353533 -0.406013 0.107013 0.105658 -0.407208 0.084999 0.063402 -0.380210 0.070341 0.055065 -0.326542 -0.038827 -0.328310 0.062347 0.059800 0.061106 0.058764 0.063033 0.081480 0.042705 0.049739 0.067059 0.094799 0.109052 0.111349 0.100928 0.084937 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 0.122468 -0.007026 0.044310 0.043097 -0.010582 0.028809 0.025678 -1.022825 0.070853 0.100951 -0.080616 0.163001 -0.084284 0.030800 0.034610 0.030694 0.034803 0.032489 0.044708 0.031894 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