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:-.3081,.0829,1.5233;1.2753,1.2909,1.1136;1.4471,-.115,2.7599;-2.6876,.616,1.2829;-1.7256,-1.1272,2.2;-2.7728,-.4563,1.8818;-3.7467,-.904,2.1721;1.956,.7882,2.0576;2.9843,1.1523,2.2469;.0677,1.1955,-1.8854;-.9693,.46,-1.3125;-.7286,-.847,-.8587;1.3358,.6322,-2.0117;1.5795,-.6681,-1.5645;.5513,-1.4105,-.991;-1.5524,-1.4584,-.484;.73,-2.4333,-.6513;-.1152,2.2157,-2.2292;-1.967,.8893,-1.2065;2.1461,1.2137,-2.4575;2.5766,-1.1032,-1.6645;/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 ieip_Pd_benzene_CH_run_2_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 954.3902086570 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 2.852e-04 Time for diagonalization 0.007 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 0.012 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 "ieip_Pd_benzene_CH_run_2_freq.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:-.3081,.0829,1.5233;1.2753,1.2909,1.1136;1.4471,-.115,2.7599;-2.6876,.616,1.2829;-1.7256,-1.1272,2.2;-2.7728,-.4563,1.8818;-3.7467,-.904,2.1721;1.956,.7882,2.0576;2.9843,1.1523,2.2469;.0677,1.1955,-1.8854;-.9693,.46,-1.3125;-.7286,-.847,-.8587;1.3358,.6322,-2.0117;1.5795,-.6681,-1.5645;.5513,-1.4105,-.991;-1.5524,-1.4584,-.484;.73,-2.4333,-.6513;-.1152,2.2157,-2.2292;-1.967,.8893,-1.2065;2.1461,1.2137,-2.4575;2.5766,-1.1032,-1.6645;/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 -737.31945904 954.39020866 -1691.70966770 -2955.07087572 1263.36120803 -1389.60958347 652.29012443 2.13035508 52.999980770579 52.999980770579 105.999961541158 -66.689863919052 -3.749226008222 -70.439089927274 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 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 -523.7981 -523.6608 -523.5773 -522.7772 -282.3247 -281.8532 -279.2945 -279.1758 -279.1196 -279.0560 -279.0176 -278.9594 -96.5695 -60.9532 -60.2381 -59.5962 -30.9814 -30.3582 -27.9266 -27.5016 -24.2331 -21.1821 -21.1480 -17.2625 -17.2028 -17.1665 -16.7576 -15.0583 -14.5507 -14.0916 -13.9565 -13.3210 -13.2204 -13.1073 -13.0391 -12.7685 -12.2068 -12.1176 -11.1760 -10.7919 -10.1096 -10.0753 -9.9752 -9.7282 -9.3070 -9.1646 -8.8315 -8.6652 -8.4105 -8.0463 -7.9195 -7.3867 -7.0342 -3.4878 -0.6852 -0.5276 -0.1256 0.3326 1.1366 1.3983 1.8876 1.9779 2.4739 2.8437 3.1281 3.2167 3.7105 3.8130 4.1383 4.3545 4.6408 5.3695 7.2799 7.4098 7.4976 7.7766 7.8026 8.0029 8.4891 8.8874 9.2074 9.6405 10.2624 11.1055 11.5692 11.6462 12.3231 12.4080 12.8250 13.4052 13.5047 13.5557 13.7839 14.3360 14.6722 14.8031 15.3305 15.4103 15.5398 15.8819 16.2352 16.4980 16.6623 16.9825 17.3857 17.6841 17.8716 17.9768 18.3182 18.4825 18.6228 18.9609 19.4462 19.7054 20.3485 20.7690 21.2431 21.4856 21.9876 22.1263 22.6150 23.2018 24.3093 24.6950 26.9168 27.3805 27.5984 27.9639 28.7056 28.7660 29.4840 29.6776 30.0927 30.6874 31.2473 32.1967 32.6232 33.3631 33.9186 34.2869 34.9633 35.2184 35.2816 35.8451 36.3084 36.5001 36.8190 37.0021 37.3220 38.9663 41.0102 42.1218 43.4063 43.9107 44.3453 44.7771 45.1850 45.3282 45.6274 46.1120 47.0487 47.5588 47.7080 47.7960 47.9395 47.9689 48.2062 48.4527 48.9095 49.1397 49.7438 50.4185 53.0180 53.8214 53.8951 54.0575 54.1591 54.3159 54.6360 54.9511 56.5258 57.1565 57.9720 58.4896 59.1650 59.8665 60.9096 61.7603 62.3582 62.7484 62.9388 63.0398 63.3030 63.7979 63.9583 64.1077 64.4530 64.6208 64.8742 65.2842 65.7748 66.5740 69.4695 70.5113 71.1241 71.1890 71.5110 71.8148 71.9200 72.0137 73.5184 73.9704 74.4406 74.4732 75.0084 75.1796 75.7211 77.9149 78.1086 79.1439 80.5886 80.9255 81.5384 81.9149 82.4359 83.4593 85.0830 85.2873 85.6588 86.7550 88.4446 93.6314 94.4705 96.4118 97.6665 98.3946 99.1835 99.7237 1401.6896 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 0.391848 -0.338106 -0.327823 -0.324499 -0.358345 0.349607 0.041257 0.404620 0.051647 0.001107 -0.000632 -0.142336 0.007283 -0.024208 0.007208 0.064386 0.045245 0.032282 0.061240 0.029455 0.028763 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 -0.114172 -0.093438 -0.101576 -0.160531 -0.100810 0.135928 0.014865 0.169141 0.022423 -0.013496 0.005557 -0.009187 -0.004100 -0.023456 -0.002712 0.057483 0.047576 0.041031 0.052858 0.038374 0.038241 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 17.6082 8.3381 8.3278 8.3245 8.3583 5.6504 0.9587 5.5954 0.9484 5.9989 6.0006 6.1423 5.9927 6.0242 5.9928 0.9356 0.9548 0.9677 0.9388 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 0.3918 -0.3381 -0.3278 -0.3245 -0.3583 0.3496 0.0413 0.4046 0.0516 0.0011 -0.0006 -0.1423 0.0073 -0.0242 0.0072 0.0644 0.0452 0.0323 0.0612 0.0295 0.0288 2.5849 2.2151 2.2183 2.1782 2.1902 4.0178 0.9854 3.9387 0.9851 3.8672 3.8303 3.8717 3.8611 3.8740 3.8258 0.9848 0.9793 0.9815 0.9938 0.9813 0.9812 2.5849 2.2151 2.2183 2.1782 2.1902 4.0178 0.9854 3.9387 0.9851 3.8672 3.8303 3.8717 3.8611 3.8740 3.8258 0.9848 0.9793 0.9815 0.9938 0.9813 0.9812 -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 0.6103 0.5398 0.3035 0.6912 0.1678 0.1016 1.4094 1.5200 1.7096 1.3108 0.9455 0.9516 1.3891 1.3963 0.9860 1.3255 0.9784 1.3265 0.9677 1.3779 0.9832 1.4070 0.9865 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 -0.024323031 -737.343782070024 11.45907 -10.87619 0.58288 -2.60593 2.56149 -0.04445 -58.09375 57.36489 -0.72886 0.93433 2.37487