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:21nPdOO1O1OC3HC3HC3CCC3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s1s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.5371,.0797,1.0081;1.3219,.7934,.8892;1.0717,-.1109,2.8774;-1.9343,1.0734,2.6998;-2.4076,-.5681,1.3195;-2.7139,.213,2.2966;-3.7162,.058,2.7491;1.7583,.4985,2.065;2.7937,.836,2.2875;-.199,1.012,-1.843;-.9785,.0447,-1.1582;-.3821,-1.2002,-.7965;1.1194,.7464,-2.1397;1.701,-.4968,-1.8023;.9652,-1.4624,-1.1538;-1.0162,-2.0188,-.4452;1.4058,-2.4302,-.9067;-.6557,1.9598,-2.1341;-2.0624,.1644,-1.094;1.7224,1.4974,-2.6545;2.7437,-.6893,-2.0643;/R:/0/N:13,14,10,15,6,8,11,12,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1 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_ccnv_Pd_benzene_CH_irc_run_2 HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 967.2364336207 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 2.707e-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 0.020 sec Total time needed 0.027 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_ccnv_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:21nPdOO1O1OC3HC3HC3CCC3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s1s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.5371,.0797,1.0081;1.3219,.7934,.8892;1.0717,-.1109,2.8774;-1.9343,1.0734,2.6998;-2.4076,-.5681,1.3195;-2.7139,.213,2.2966;-3.7162,.058,2.7491;1.7583,.4985,2.065;2.7937,.836,2.2875;-.199,1.012,-1.843;-.9785,.0447,-1.1582;-.3821,-1.2002,-.7965;1.1194,.7464,-2.1397;1.701,-.4968,-1.8023;.9652,-1.4624,-1.1538;-1.0162,-2.0188,-.4452;1.4058,-2.4302,-.9067;-.6557,1.9598,-2.1341;-2.0624,.1644,-1.094;1.7224,1.4974,-2.6545;2.7437,-.6893,-2.0643;/R:/0/N:13,14,10,15,6,8,11,12,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1 -737.33008128 967.23643362 -1704.56651490 -2980.74582269 1276.17930779 -1389.56292619 652.23284491 2.13047064 52.999982106633 52.999982106633 105.999964213266 -66.698339094489 -3.760872536842 -70.459211631331 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 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 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 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 -523.3817 -523.2694 -522.5849 -522.3741 -281.6973 -281.5219 -279.9897 -279.9709 -279.4634 -279.4609 -279.4455 -279.4316 -96.7691 -60.9833 -60.5147 -59.8671 -30.1809 -29.9811 -27.3408 -27.1757 -24.7153 -21.7439 -21.6203 -17.7104 -17.7017 -16.7619 -16.3891 -15.5006 -14.0753 -13.9225 -13.6706 -13.5894 -13.2632 -12.8145 -12.7401 -12.6247 -12.5206 -12.3179 -11.7507 -10.6312 -10.5357 -10.4317 -9.7378 -9.4119 -9.3609 -9.0837 -8.7129 -8.3816 -8.3201 -8.0227 -7.8998 -7.7184 -7.0399 -3.2158 -1.1665 -0.7716 0.5404 0.7189 0.9918 1.4851 1.8653 2.0533 2.8487 2.9943 3.1120 3.1960 3.3972 3.6099 3.9593 4.3052 4.5747 5.5770 6.8478 7.0456 7.2891 7.8611 8.0704 8.0895 9.0207 9.0355 9.6376 9.7048 10.2919 10.8927 11.0454 11.6355 12.1621 12.4841 13.0102 13.1755 13.4467 13.5900 13.7498 14.0807 14.4365 15.0008 15.1315 15.6525 16.0042 16.2922 16.7618 16.8724 17.0358 17.2785 17.3652 17.6124 17.7524 17.9348 18.2520 18.3947 18.4898 18.9577 19.4033 19.6199 20.3449 20.5774 20.7976 21.4657 22.2699 22.5855 22.8930 23.5047 24.0356 24.8293 26.4464 27.2126 28.2176 28.4598 28.9006 29.3523 29.4598 29.8563 30.4528 30.9878 31.5233 32.0343 32.7662 33.4743 33.9743 34.2217 34.7744 35.3296 36.0635 36.6332 37.2101 37.3025 37.5996 38.2052 38.9919 40.5915 40.8111 42.1641 43.5172 44.3791 44.7276 45.1892 45.3567 45.7315 45.8920 46.2444 46.9276 47.0000 47.4367 47.5448 47.9828 48.2256 48.6260 48.9376 49.2757 49.6598 49.8759 50.3707 52.9826 53.2804 53.3919 53.5924 54.2863 54.5872 54.7962 55.0328 56.7046 56.8798 57.2626 57.9789 58.8962 59.4962 60.7829 61.2570 61.6110 61.8733 62.3728 62.5167 63.4646 63.5584 64.1083 64.3793 64.4661 64.9234 65.2302 65.6414 67.2868 67.6608 68.6829 70.6038 70.7960 70.8961 71.3172 71.8121 72.4470 73.0382 73.6061 73.9639 74.2557 74.3991 75.3383 75.5541 75.8399 77.0258 77.5572 78.5643 80.2844 81.2908 81.4194 81.5937 83.7588 84.0062 84.1751 84.7064 86.9233 87.2703 87.5551 93.3650 93.9418 97.7539 98.0966 98.4433 99.3651 99.7798 1401.1610 -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 0.333641 -0.370945 -0.311523 -0.312504 -0.384996 0.363872 0.036850 0.352622 0.031445 0.056574 -0.097841 -0.105615 0.008987 -0.000102 0.047817 0.098921 0.044367 0.045084 0.087733 0.038334 0.037279 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 -0.185860 -0.115368 -0.153482 -0.142715 -0.129434 0.141385 0.013362 0.133013 0.010440 0.005633 0.037849 0.038181 0.009338 0.004566 0.004839 0.074384 0.048254 0.048649 0.070580 0.043617 0.042770 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 17.6664 8.3709 8.3115 8.3125 8.3850 5.6361 0.9632 5.6474 0.9686 5.9434 6.0978 6.1056 5.9910 6.0001 5.9522 0.9011 0.9556 0.9549 0.9123 0.9617 0.9627 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 0.3336 -0.3709 -0.3115 -0.3125 -0.3850 0.3639 0.0368 0.3526 0.0314 0.0566 -0.0978 -0.1056 0.0090 -0.0001 0.0478 0.0989 0.0444 0.0451 0.0877 0.0383 0.0373 3.0418 2.1771 2.1922 2.1963 2.1645 4.0042 0.9851 4.0206 0.9852 3.8271 3.8336 3.8414 3.8857 3.8846 3.8393 0.9730 0.9813 0.9809 0.9897 0.9814 0.9814 3.0418 2.1771 2.1922 2.1963 2.1645 4.0042 0.9851 4.0206 0.9852 3.8271 3.8336 3.8414 3.8857 3.8846 3.8393 0.9730 0.9813 0.9809 0.9897 0.9814 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 0.6642 0.2868 0.3158 0.6504 0.4392 0.4338 1.2962 1.7438 1.7186 1.3029 0.9436 0.9408 1.2363 1.5026 0.9859 1.1315 0.9496 1.2348 0.9581 1.2776 0.9820 1.4988 0.9823 0.9873 0 1 0 2 0 3 0 4 0 10 0 11 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 -0.023959169 -737.354040450128 21.38558 -21.09917 0.28641 -1.76444 1.46680 -0.29764 -33.73541 31.89370 -1.84172 1.88747 4.79756