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:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.2623,.4081,1.8018;2.0971,1.3157,1.8816;.937,1.4197,3.7443;-2.5298,.6339,.2355;-1.6429,-.4725,1.9607;-2.5323,-.3158,1.1531;-3.4391,-.9505,1.2101;1.963,1.6818,3.0945;2.8027,2.2489,3.5495;.8466,.7408,-1.0012;.3543,-.1642,-.0536;-.0874,-1.426,-.4746;.8639,.3991,-2.3541;.406,-.8503,-2.7751;-.0588,-1.7649,-1.8316;-.4376,-2.1629,.2539;-.3941,-2.7566,-2.148;1.2264,1.7127,-.6765;-2.308,.3021,-.6494;1.2452,1.1162,-3.0861;.4256,-1.1154,-3.8348;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3 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 nebtsh_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 924.3675055656 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 2.841e-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 "nebtsh_Pd_benzene_CH_freq.hess" maxcore 3700 266.50319999999994 AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.2623,.4081,1.8018;2.0971,1.3157,1.8816;.937,1.4197,3.7443;-2.5298,.6339,.2355;-1.6429,-.4725,1.9607;-2.5323,-.3158,1.1531;-3.4391,-.9505,1.2101;1.963,1.6818,3.0945;2.8027,2.2489,3.5495;.8466,.7408,-1.0012;.3543,-.1642,-.0536;-.0874,-1.426,-.4746;.8639,.3991,-2.3541;.406,-.8503,-2.7751;-.0588,-1.7649,-1.8316;-.4376,-2.1629,.2539;-.3941,-2.7566,-2.148;1.2264,1.7127,-.6765;-2.308,.3021,-.6494;1.2452,1.1162,-3.0861;.4256,-1.1154,-3.8348;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3 -737.31383274 924.36750557 -1661.68133830 -2895.28140241 1233.60006411 -1389.57510031 652.26126757 2.13039647 52.999981300785 52.999981300785 105.999962601571 -66.698963641206 -3.755091188953 -70.454054830159 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 2.0000 2.0000 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-0.1598 0.7571 0.9256 1.2738 1.5078 1.9356 2.0481 2.4565 3.1102 3.2103 3.6227 4.1530 4.2168 4.7935 5.2205 5.3075 6.7672 7.1214 7.6813 7.7851 8.2164 8.3537 8.5231 9.7375 9.9480 10.4487 11.0607 11.2475 11.5291 11.8965 12.1217 12.3269 12.9279 13.2687 13.5521 13.8268 13.9128 14.0243 14.3035 14.9263 15.0848 15.5133 15.5227 15.9848 16.2184 16.4826 16.7032 16.9148 17.2100 17.5657 17.9624 18.0951 18.3257 18.4658 18.8687 19.0217 19.9160 20.1584 20.3506 20.5485 20.7692 21.3958 21.8271 22.2829 22.8174 23.6017 24.7428 25.2184 25.7674 26.3931 28.0996 28.4405 28.7949 28.9246 29.3527 29.7293 30.0522 30.4262 31.2568 31.6847 32.5729 33.0217 33.7987 34.0706 34.3095 34.7811 35.1855 35.7940 36.1322 36.6296 37.3432 37.5365 38.5591 39.0991 39.3740 40.0571 41.6567 43.2242 43.9030 44.2814 44.5914 45.6907 45.8090 45.9677 46.5502 46.8996 46.9967 47.7289 48.0045 48.1386 48.3133 48.7468 48.8626 49.2182 49.6790 50.9057 51.5953 52.9057 53.2009 53.5843 54.1311 54.3826 54.7273 54.8183 55.7163 57.1677 57.6240 58.5622 58.7244 58.9663 59.4622 61.0388 61.8280 62.2024 62.5440 62.9269 63.5275 63.8122 64.0064 64.8411 65.2519 65.3565 65.7863 66.0704 66.4312 66.7954 68.9720 69.1759 69.6538 71.3290 71.5145 72.1041 72.1980 72.4554 73.1713 73.8047 74.5634 74.7396 75.7020 76.5161 77.4623 77.9933 78.3935 78.6710 80.4815 81.0381 81.6784 82.0089 83.0310 84.1669 84.9495 86.1219 87.1739 87.5740 90.3635 94.5451 94.6084 97.0195 97.6714 98.3266 99.7922 100.9224 1401.5014 -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 0.277545 -0.373717 -0.353857 -0.213345 -0.235590 0.341209 0.081739 0.368402 0.031130 -0.009688 -0.118913 -0.110059 -0.025752 -0.022675 -0.026306 0.030916 0.020788 0.043855 0.248175 0.024271 0.021873 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 -0.234896 -0.128491 -0.168588 -0.015863 0.019827 0.211680 0.030739 0.138627 0.011541 -0.012812 -0.008384 -0.059803 -0.027407 -0.049788 -0.039285 0.042192 0.033359 0.054754 0.133431 0.035652 0.033515 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 17.7225 8.3737 8.3539 8.2133 8.2356 5.6588 0.9183 5.6316 0.9689 6.0097 6.1189 6.1101 6.0258 6.0227 6.0263 0.9691 0.9792 0.9561 0.7518 0.9757 0.9781 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 0.2775 -0.3737 -0.3539 -0.2133 -0.2356 0.3412 0.0817 0.3684 0.0311 -0.0097 -0.1189 -0.1101 -0.0258 -0.0227 -0.0263 0.0309 0.0208 0.0439 0.2482 0.0243 0.0219 2.5313 2.1737 2.1512 2.2045 2.2937 4.0462 0.9826 4.0034 0.9854 3.8869 3.9056 3.8821 3.8417 3.8269 3.8454 0.9850 0.9807 0.9906 0.9845 0.9812 0.9814 2.5313 2.1737 2.1512 2.2045 2.2937 4.0462 0.9826 4.0034 0.9854 3.8869 3.9056 3.8821 3.8417 3.8269 3.8454 0.9850 0.9807 0.9906 0.9845 0.9812 0.9814 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5892 0.3579 0.3742 0.9310 0.1019 1.3943 1.6149 1.1811 0.9074 1.8152 0.9393 0.9442 1.3958 1.3893 0.9819 1.3791 1.3755 0.9828 1.3790 0.9833 1.3949 0.9868 0.9832 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.023320547 -737.337153283801 -11.85677 10.14478 -1.71199 -14.05115 13.41249 -0.63866 -68.77302 67.48202 -1.29101 2.23730 5.68675