Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4 1 Pd ECP Def2-ECP 0 Pd 1 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.2448,.0717,1.5411;1.3307,1.2688,1.0751;1.5634,-.1595,2.6946;-2.6298,.6315,1.4168;-1.6436,-1.1325,2.266;-2.6975,-.4475,2.0057;-3.6609,-.89,2.3362;2.0496,.7458,1.9792;3.0907,1.0943,2.1223;-.0211,1.2145,-1.8589;-1.027,.4698,-1.2431;-.7642,-.8453,-.8257;1.2369,.6524,-2.0641;1.502,-.6562,-1.6537;.5056,-1.4074,-1.0378;-1.5669,-1.4625,-.4162;.7008,-2.4361,-.7262;-.2206,2.2407,-2.1742;-2.0169,.898,-1.0768;2.0228,1.2405,-2.5437;2.4909,-1.0907,-1.8167;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 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 765 RIJ-COSX (HFX calculated with COS-X)) on IntName idpptsh_Pd_benzene_CH_irc_run_2 HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 954.1438364026 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 2.850e-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 0.004 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 "idpptsh_Pd_benzene_CH_freq_run_2.hess" maxcore 3000 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.2448,.0717,1.5411;1.3307,1.2688,1.0751;1.5634,-.1595,2.6946;-2.6298,.6315,1.4168;-1.6436,-1.1325,2.266;-2.6975,-.4475,2.0057;-3.6609,-.89,2.3362;2.0496,.7458,1.9792;3.0907,1.0943,2.1223;-.0211,1.2145,-1.8589;-1.027,.4698,-1.2431;-.7642,-.8453,-.8257;1.2369,.6524,-2.0641;1.502,-.6562,-1.6537;.5056,-1.4074,-1.0378;-1.5669,-1.4625,-.4162;.7008,-2.4361,-.7262;-.2206,2.2407,-2.1742;-2.0169,.898,-1.0768;2.0228,1.2405,-2.5437;2.4909,-1.0907,-1.8167;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 -737.31947949 954.14383640 -1691.46331589 -2954.57586330 1263.11254741 -1389.60925233 652.28977285 2.13035573 52.999977487749 52.999977487749 105.999954975499 -66.689822806889 -3.749192441836 -70.439015248725 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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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 -523.7997 -523.6598 -523.5756 -522.7729 -282.3253 -281.8512 -279.2993 -279.1720 -279.1250 -279.0576 -279.0211 -278.9619 -96.5714 -60.9553 -60.2383 -59.5995 -30.9807 -30.3553 -27.9264 -27.4996 -24.2347 -21.1850 -21.1494 -17.2626 -17.2049 -17.1690 -16.7563 -15.0598 -14.5509 -14.0902 -13.9553 -13.3225 -13.2216 -13.1032 -13.0408 -12.7690 -12.2079 -12.1180 -11.1776 -10.7920 -10.1153 -10.0758 -9.9760 -9.7269 -9.3048 -9.1637 -8.8290 -8.6665 -8.4134 -8.0437 -7.9218 -7.3910 -7.0367 -3.4917 -0.6904 -0.5282 -0.1255 0.3360 1.1360 1.4011 1.8855 1.9789 2.4738 2.8415 3.1292 3.2123 3.7068 3.8089 4.1400 4.3549 4.6520 5.3688 7.2750 7.3995 7.4833 7.7795 7.8053 8.0122 8.5012 8.8836 9.1808 9.6461 10.2572 11.1008 11.5681 11.6474 12.3188 12.4106 12.8208 13.4013 13.4988 13.5513 13.7859 14.3641 14.6689 14.8038 15.3317 15.3871 15.5279 15.8862 16.2390 16.4906 16.6543 16.9765 17.3777 17.6786 17.8709 17.9586 18.3263 18.4818 18.6406 18.9746 19.4484 19.6922 20.3408 20.7543 21.2389 21.4811 22.0024 22.1329 22.6295 23.1954 24.3081 24.7281 26.8827 27.3896 27.5974 27.9956 28.6836 28.7835 29.4705 29.6751 30.0498 30.6806 31.2401 32.1972 32.5977 33.3598 33.9324 34.2937 34.9515 35.2174 35.3218 35.8560 36.2948 36.4876 36.8077 37.0102 37.3394 38.9617 40.9936 42.1506 43.3963 43.9183 44.3264 44.7701 45.1842 45.3240 45.6317 46.1086 47.0512 47.5572 47.7067 47.7930 47.9386 47.9618 48.2016 48.4480 48.9002 49.1297 49.7510 50.3904 53.0120 53.8267 53.8913 54.0533 54.1542 54.3233 54.6340 54.9580 56.5174 57.1152 57.9861 58.4969 59.1669 59.8553 60.8984 61.7456 62.3498 62.7599 62.9422 63.0428 63.2952 63.7863 63.9591 64.1077 64.4555 64.6322 64.8817 65.2594 65.7668 66.5875 69.4666 70.5046 71.1261 71.1855 71.5032 71.8097 71.9100 72.0162 73.5147 73.9537 74.4376 74.4750 75.0080 75.1841 75.7212 77.9124 78.1073 79.1432 80.5891 80.9017 81.5341 81.8979 82.4255 83.4731 85.0786 85.2866 85.6566 86.7634 88.4399 93.6180 94.4634 96.4119 97.6749 98.3912 99.1860 99.7179 1401.6638 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.392650 -0.338296 -0.327749 -0.324705 -0.358542 0.349523 0.041225 0.404458 0.051669 0.001918 -0.004228 -0.141381 0.007049 -0.024508 0.008399 0.064822 0.044612 0.032495 0.062273 0.029532 0.028784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H -0.113561 -0.093474 -0.101699 -0.160979 -0.100935 0.135845 0.014832 0.169199 0.022440 -0.013190 0.005309 -0.008788 -0.004251 -0.023342 -0.003221 0.057686 0.047223 0.041166 0.053128 0.038404 0.038203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 17.6074 8.3383 8.3277 8.3247 8.3585 5.6505 0.9588 5.5955 0.9483 5.9981 6.0042 6.1414 5.9930 6.0245 5.9916 0.9352 0.9554 0.9675 0.9377 0.9705 0.9712 18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3926 -0.3383 -0.3277 -0.3247 -0.3585 0.3495 0.0412 0.4045 0.0517 0.0019 -0.0042 -0.1414 0.0070 -0.0245 0.0084 0.0648 0.0446 0.0325 0.0623 0.0295 0.0288 2.5845 2.2149 2.2182 2.1779 2.1901 4.0177 0.9854 3.9390 0.9851 3.8673 3.8302 3.8710 3.8611 3.8740 3.8265 0.9849 0.9794 0.9815 0.9946 0.9813 0.9813 2.5845 2.2149 2.2182 2.1779 2.1901 4.0177 0.9854 3.9390 0.9851 3.8673 3.8302 3.8710 3.8611 3.8740 3.8265 0.9849 0.9794 0.9815 0.9946 0.9813 0.9813 -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 0.6109 0.5387 0.3021 0.6906 0.1683 0.1016 1.4086 1.5212 1.7102 1.3108 0.9455 0.9516 1.3874 1.3980 0.9860 1.3243 0.9778 1.3273 0.9676 1.3762 0.9832 1.4088 0.9864 0.9845 0 1 0 2 0 3 0 4 0 11 1 2 1 7 2 7 3 5 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.024310227 -737.343789716101 8.91594 -8.36155 0.55439 -2.20614 2.16079 -0.04535 -58.59732 57.83903 -0.75828 0.94042 2.39037