******************************************************************************** * Relativistic energy-consistent small-core pseudopotentials and corresponding * atomic natural orbital contracted valence basis sets for lanthanides La - Lu. * * The data on this file is given in the "libmol" format used by the MOLPRO * (Version 2000.1; older versions should also be able to read this file) ab * initio program system. A description how to read this file is given below: * * The pseudopotential keyword ECP28MWB denotes that 28 core electrons, i.e., * 1s2 - 3d10, are replaced by the pseudopotential and that the adjustment was made * to the total valence energies of a multitude of electronic states of the * neutral atom and its ions. Quasirelativistic Wood-Boring all-electron calculations * have been chosen to generate the reference data. For Ce - Yb cf. Ref. [1], * for La and Lu cf. Ref. [2]. * * For each pseudopotential, the keyword is immediately followed by 4 parameters: * the number of core electrons, the number of l-projectors (lmax) in the one- * component (non-relativistic or scalar-relativistic) ECP, the number of l- * projectors (lmax') of the SO potential (if given; lmax'=0 otherwise), and * the total number of parameters listed below the commentary line. The latter * parameters provide information on V(lmax) first, and then for the semi-local * one-component and SO potentials, V(l) and V'(l') respectively, in the order * l=0, 1, 2, ..., lmax-1; l'=1, 2, ..., lmax'. For each V(l) or V'(l'), the * number of terms of the form A(i)*r**(n(i)-2)*exp(-a(i)*r**2) is given first, * and then the parameters specifying the individual terms in the sequence * n(1),a(1),A(1);n(2),a(2),A(2);..... Note that the V'(l') are defined as * radial prefactors of l*s terms, i.e., the difference of l+1/2 and l-1/2 * potentials, for a given l, is multiplied by 2/(2l+1). * * For each valence basis set of a specified symmetry (s, p, d, f, g), the number * of exponents is specified first, then the number of recommended contractions and * the contraction patterns (n.m defines the range * of primitives to be contracted). * On the following lines, the exponents of the primitives are given first, and * afterwards the sets of contraction coefficients. * * (14s13p10d8f6g)/[6s6p5d4f3g] generalized ANO contraction (recommended): * In order to get the pseudopotential and the standard (generalized) ANO contraction * for, e.g., La (assumed to be the first atom in the input file), input the following * in MOLPRO: * * A1,LA; * ECP,1,ECP28MWB; * SPDFG,1,ECP28ANO;C; * * (14s13p10d8f6g)/[10s8p5d4f3g] segmented contraction: * A segmented contraction scheme, e.g. for applications in GAUSSIAN or TURBOMOLE, * yielding a slightly larger basis set of contracted functions [3], may be obtained by * combining the first 5 s, 6 p, 6 d, 5 f and 4 g functions using the coefficients * listed in the first contraction of each symmetry. The corresponding MOLPRO input * reads: * * A1,LA; * ECP,1,ECP28MWB; * S,1,ECP28ANO;C,1.5; * P,1,ECP28ANO;C,1.6; * D,1,ECP28ANO;C,1.6; * F,1,ECP28ANO;C,1.5; * G,1,ECP28ANO;C,1.4; * * References: * [1] M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 90 (1989) 1730 - 1734. * Energy-adjusted ab initio pseudopotentials for the rare earth elements. * [2] X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348 - 7355. * Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials. * [3] X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 581 (2002) 139 - 147. * Segmented contraction scheme for small-core lanthanide pseudopotential basis sets. * * References for applications of these basis sets: * [4] X. Cao, W. Liu, M. Dolg, Science in China B 31 (2001), 481 - 486. * Molecular structure of diatomic lanthanide compounds. * [5] X. Cao, M. Dolg, Chem. Phys. Lett. 349 (2001) 489 - 495. * Basis set limit extrapolation of ACPF and CCSD(T) results * for the third and fourth lanthanide ionization potentials. * ******************************************************************************** ******* end ******* La ECP ECP28MWB : 28 5 3 36 Q=29., MEFIT, WB, Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 1 2 1.000000 0.000000 1 2 19.441418 585.201953 1 2 16.016353 330.109510 1 2 15.128259 186.058232 1 2 23.103875 -49.433352 1 2 15.639020 -20.123020 1 2 16.016353 30.630652 1 2 15.128259 3.079744 1 2 23.103875 0.376372 La s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for La ECP28ANO; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 60228.6130000 7142.4190000 1034.3051000 563.4427000 123.5532000 34.5544000 24.6330000 11.2660000 2.9062000 1.5433000 0.5672000 0.2539000 0.0467000 0.0200000 0.000003 0.000035 0.000329 -0.000106 0.003280 -0.222323 0.607379 -1.030824 0.929707 0.462011 0.028123 -0.001908 0.000218 -0.000572 -0.000001 -0.000020 -0.000111 -0.000066 -0.001086 0.094207 -0.272441 0.517136 -0.659383 -0.547229 0.788901 0.579512 0.080581 0.021336 0.000001 0.000008 0.000037 0.000038 0.000370 -0.035416 0.103742 -0.200526 0.263834 0.256816 -0.459938 -0.449341 0.854574 0.341398 -0.000001 -0.000019 -0.000108 -0.000067 -0.001012 0.087868 -0.257632 0.510207 -0.855836 -0.507981 2.754212 -1.943659 -0.884358 1.244755 -0.000003 -0.000010 -0.000595 0.000838 -0.004998 0.173649 -0.437039 0.773391 -1.951051 1.131362 2.015121 -2.783195 2.746317 -1.998613 -0.000008 -0.000015 -0.001586 0.002353 -0.013051 0.409150 -1.014820 1.853676 -6.983414 9.420402 -6.770677 3.670692 -1.391557 0.775629 La p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for La ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3966.3547000 1143.9280000 446.9977000 229.5466000 27.3267000 19.4864000 13.9024000 4.2361000 2.2936000 1.1258000 0.5279000 0.2292000 0.0800000 0.000004 0.000033 0.000034 0.000362 -0.007136 0.206654 -0.445113 0.453472 0.569296 0.159288 0.005078 0.002351 -0.000236 -0.000003 -0.000004 -0.000063 -0.000090 -0.005345 -0.062585 0.173466 -0.241908 -0.352910 0.041106 0.628570 0.459780 0.044465 0.000004 -0.000013 0.000117 -0.000051 0.010597 0.023389 -0.104167 0.153109 0.351926 -0.234931 -0.625699 0.022340 1.025095 0.000012 -0.000048 0.000321 -0.000261 0.030090 0.011661 -0.166879 0.292887 0.774409 -1.008661 -1.085951 2.227430 -1.214329 0.000021 -0.000086 0.000580 -0.000477 0.063662 -0.018625 -0.265372 0.792619 1.172752 -4.422319 4.891234 -2.841525 0.856698 0.000136 -0.001131 0.004596 -0.008249 0.351489 -1.410322 1.930077 -5.676663 9.208996 -7.672320 4.459380 -1.813307 0.446595 La d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for La ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 367.7157000 113.5768000 33.5588000 14.4198000 7.3159000 3.9483000 2.0150000 0.9581000 0.3109000 0.0954000 0.000074 0.000612 0.007687 -0.076510 0.151754 0.421873 0.421277 0.165720 0.011367 -0.001046 -0.000035 -0.000127 -0.002839 0.026810 -0.064807 -0.108606 -0.192037 0.192617 0.594831 0.454944 0.000148 -0.000355 0.008497 -0.063255 0.166087 0.034299 0.611108 -0.937102 -0.330334 0.850543 0.000000 0.000642 0.003291 -0.046867 0.095961 0.360409 0.379064 -1.525371 1.461124 -0.806261 0.001265 -0.008497 0.044769 -0.144705 0.610932 -2.979156 4.138428 -2.490258 0.873784 -0.314519 La f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for La ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 124.7971000 43.9427000 19.2668000 8.4893000 3.7672000 1.5902000 0.6098000 0.1973000 0.001150 0.014333 0.062594 0.164000 0.285863 0.370104 0.360173 0.216612 -0.001516 -0.016172 -0.077895 -0.186304 -0.374838 -0.307311 0.662569 0.345850 0.001394 0.003895 0.053606 0.046801 0.336704 -0.198218 -0.772532 1.029666 -0.003641 -0.002520 -0.122749 -0.060181 -0.968620 1.730392 -1.209564 0.503633 La g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for La ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 19.2668000 8.4893000 3.7672000 1.5902000 0.6098000 0.1973000 -0.002118 0.026709 -0.029667 0.282785 0.744987 0.139292 0.004672 -0.052871 0.077768 -0.540873 -0.013251 0.756962 0.022037 0.092028 0.279257 0.741059 -0.936077 0.634440 ******* end ******* Ce ECP ECP28MWB : 28 5 3 36 Q=30., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 20.137829 580.083457 1 2 15.998482 310.302833 1 2 14.974187 167.813944 1 2 23.402455 -49.390229 1 2 16.570553 -21.331879 1 2 15.998482 27.946113 1 2 14.974187 2.669284 1 2 23.402455 0.385273 Ce s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Ce ECP28ANO; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 66920.6810000 7142.4190000 1149.2279000 626.0474000 137.2813000 36.6434000 25.9742000 11.8859000 3.0284000 1.5664000 0.5937000 0.2630000 0.0490000 0.0207000 0.000005 0.000062 0.000408 0.000080 0.003559 -0.207365 0.579982 -1.011582 0.972228 0.417662 0.024439 0.001225 -0.000298 -0.000674 -0.000002 -0.000035 -0.000149 -0.000170 -0.001251 0.086191 -0.256378 0.502453 -0.699398 -0.482259 0.787013 0.533744 0.119380 0.046589 0.000001 0.000016 0.000062 0.000084 0.000520 -0.037133 0.111482 -0.221719 0.320784 0.247427 -0.487392 -0.470318 0.801747 0.385633 -0.000003 -0.000040 -0.000229 -0.000112 -0.001840 0.104853 -0.308643 0.624062 -1.279004 -0.092910 2.796419 -2.189726 -0.526628 0.957891 -0.000004 -0.000032 -0.000549 0.000473 -0.004278 0.150633 -0.399033 0.756211 -2.190741 1.816877 1.058733 -2.200612 2.722010 -2.055983 -0.000007 -0.000105 -0.000433 -0.000560 -0.003223 0.206752 -0.652863 1.518998 -6.318292 9.057589 -7.039181 3.888105 -1.574461 0.889257 Ce p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Ce ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3813.8026000 1216.9447000 496.6641000 212.5431000 27.6306000 19.6040000 13.8918000 4.4389000 2.3374000 1.1067000 0.5287000 0.2305000 0.0800000 0.000005 0.000051 0.000053 0.000671 0.008805 0.150861 -0.401404 0.469554 0.575418 0.141164 0.004115 0.004518 -0.000159 -0.000004 -0.000015 -0.000057 -0.000258 -0.012468 -0.038321 0.155850 -0.256743 -0.355709 0.082320 0.630031 0.433502 0.040511 0.000005 -0.000003 0.000097 0.000114 0.016747 0.009543 -0.105973 0.199033 0.382585 -0.365804 -0.639995 0.209155 0.915301 0.000009 -0.000006 0.000166 0.000185 0.030310 0.007407 -0.171167 0.392076 0.613131 -1.094662 -0.769123 2.069138 -1.253832 0.000010 0.000035 0.000162 0.000648 0.051264 0.021417 -0.337147 1.192423 0.270249 -3.617331 4.615126 -2.821289 0.874555 0.000086 -0.000727 0.001987 -0.005436 0.142236 -0.736661 1.309034 -4.902985 8.159712 -7.443514 4.806653 -2.013307 0.499632 Ce d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Ce ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 367.7157000 109.8798000 36.0211000 14.7637000 7.3281000 3.9441000 2.0202000 0.9649000 0.3273000 0.1032000 0.000120 0.000991 0.007778 -0.062958 0.180342 0.432529 0.398663 0.144358 0.009475 -0.000670 -0.000044 -0.000285 -0.002651 0.021397 -0.071966 -0.122457 -0.167249 0.200335 0.594056 0.440123 0.000149 -0.000142 0.007234 -0.049347 0.160423 0.060223 0.552376 -0.938233 -0.303890 0.859043 -0.000029 0.001334 0.001331 -0.028754 0.084702 0.485473 0.133297 -1.419559 1.493426 -0.825049 0.000862 -0.007752 0.026921 -0.072867 0.271464 -2.502349 3.964352 -2.604911 1.008558 -0.372875 Ce f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Ce ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 123.4821000 43.9881000 19.4518000 8.6013000 3.8049000 1.6176000 0.6364000 0.2164000 0.001566 0.018101 0.076157 0.192683 0.324332 0.379412 0.307117 0.153387 -0.001731 -0.018505 -0.082116 -0.196870 -0.331648 -0.180094 0.537088 0.495446 0.001827 0.008055 0.069671 0.087604 0.387014 -0.223752 -0.816617 0.998641 -0.003446 -0.020630 -0.137895 -0.231301 -0.638781 1.618990 -1.284306 0.526758 Ce g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Ce ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 19.4518000 8.6013000 3.8049000 1.6176000 0.6364000 0.2164000 0.002199 0.037428 0.030378 0.355664 0.666009 0.111369 0.023197 0.111021 0.264495 0.712060 -0.547146 -0.338094 0.042351 0.052462 0.551662 -0.150021 -0.551647 0.905119 ******* end ******* Pr ECP ECP28MWB : 28 5 3 36 Q=31., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 20.766278 577.573122 1 2 16.078448 295.785846 1 2 14.705089 150.867055 1 2 23.378969 -48.736766 1 2 17.447138 -22.329488 1 2 16.078448 25.828912 1 2 14.705089 2.291761 1 2 23.378969 0.382218 Pr s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Pr ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 66920.6810000 10906.6250000 2635.4147000 713.9051000 140.0139000 38.1280000 26.9855000 12.4959000 3.1878000 1.6451000 0.6185000 0.2731000 0.0506000 0.0212000 0.000008 0.000050 0.000243 0.000876 0.004176 -0.200795 0.573218 -1.007874 0.972579 0.416909 0.023706 0.001018 -0.000309 -0.000661 -0.000004 -0.000029 -0.000114 -0.000525 -0.001620 0.082436 -0.251673 0.499301 -0.704732 -0.465256 0.786142 0.523461 0.122781 0.049022 0.000002 0.000013 0.000050 0.000239 0.000691 -0.035729 0.110177 -0.221881 0.325332 0.239891 -0.488068 -0.463224 0.796370 0.387415 -0.000005 -0.000034 -0.000151 -0.000618 -0.002273 0.100446 -0.304030 0.624109 -1.313059 0.000069 2.669803 -2.105186 -0.567575 0.982723 -0.000007 -0.000032 -0.000230 -0.000523 -0.004314 0.142561 -0.394952 0.775552 -2.292917 1.960130 0.944718 -2.127006 2.653162 -2.004249 -0.000011 -0.000104 -0.000260 -0.002034 -0.001544 0.137615 -0.534378 1.419449 -6.133711 8.827358 -6.933945 3.881125 -1.589956 0.899942 Pr p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Pr ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3932.0567000 1373.4397000 647.6748000 186.8992000 27.6306000 19.6040000 13.9224000 4.7240000 2.4648000 1.1588000 0.5460000 0.2359000 0.0800000 0.000011 0.000027 0.000160 0.001158 0.025210 0.101136 -0.364398 0.462108 0.584564 0.142793 0.003976 0.004330 -0.000177 -0.000007 -0.000005 -0.000094 -0.000513 -0.020353 -0.013541 0.136463 -0.252901 -0.358345 0.088638 0.632588 0.427542 0.038038 0.000008 -0.000009 0.000110 0.000349 0.023992 -0.011590 -0.092310 0.205014 0.390137 -0.384844 -0.657768 0.284779 0.867858 0.000013 -0.000017 0.000188 0.000568 0.042952 -0.031905 -0.141706 0.398381 0.607291 -1.144962 -0.625363 1.938675 -1.228141 0.000014 0.000041 0.000203 0.001578 0.066206 -0.022891 -0.319729 1.310374 0.007539 -3.231319 4.292611 -2.686047 0.848804 0.000053 -0.000538 0.000695 -0.005504 0.050075 -0.441272 1.054006 -4.651772 7.768855 -7.134562 4.648266 -1.980484 0.496636 Pr d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Pr ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 355.9615000 107.1414000 37.5562000 15.0859000 7.3832000 3.9795000 2.0469000 0.9794000 0.3296000 0.1026000 0.000193 0.001545 0.009004 -0.047296 0.202337 0.435374 0.380205 0.131078 0.008113 -0.000523 -0.000067 -0.000454 -0.002997 0.015840 -0.078323 -0.119564 -0.154422 0.214506 0.587948 0.439629 0.000183 0.000101 0.007451 -0.039542 0.166351 0.068688 0.522195 -0.960863 -0.257389 0.836250 -0.000033 0.002073 0.000637 -0.011187 0.078574 0.545502 -0.036730 -1.277601 1.447788 -0.821226 0.000709 -0.008307 0.019992 -0.061849 0.099119 -2.201046 3.795528 -2.581447 1.023282 -0.386714 Pr f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Pr ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 124.5083000 44.5837000 19.8731000 8.9102000 3.9977000 1.7285000 0.6936000 0.2418000 0.001885 0.020949 0.085208 0.205312 0.333403 0.375802 0.286984 0.128444 -0.001922 -0.020221 -0.085611 -0.197028 -0.308398 -0.145761 0.512630 0.528036 0.002198 0.012315 0.083726 0.118555 0.377023 -0.246361 -0.816921 0.991155 -0.003851 -0.031829 -0.159830 -0.311068 -0.462544 1.545980 -1.314983 0.552083 Pr g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Pr ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 19.8731000 8.9102000 3.9977000 1.7285000 0.6936000 0.2418000 0.005838 0.043248 0.072269 0.347834 0.560623 0.111736 0.033063 0.121871 0.341314 0.541046 -0.548471 -0.253953 0.042886 0.058742 0.470417 -0.281487 -0.376767 0.752711 ******* end ******* Nd ECP ECP28MWB : 28 5 3 36 Q=32., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 21.352267 574.370980 1 2 16.119265 280.946440 1 2 14.494103 138.670627 1 2 23.183860 -47.522668 1 2 18.344174 -23.344587 1 2 16.119265 23.507013 1 2 14.494103 2.024893 1 2 23.183860 0.375513 Nd s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Nd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 67945.5900000 9404.4083000 2084.3177000 586.9895000 142.9406000 39.6722000 28.0878000 13.0569000 3.3514000 1.7247000 0.6427000 0.2828000 0.0519000 0.0217000 0.000015 0.000125 0.000610 0.001773 0.005392 -0.194965 0.561788 -0.999450 0.971105 0.418916 0.022972 0.000840 -0.000293 -0.000635 -0.000008 -0.000072 -0.000318 -0.001097 -0.002256 0.078341 -0.243729 0.492905 -0.705987 -0.451642 0.782971 0.514178 0.127320 0.052575 0.000004 0.000033 0.000143 0.000506 0.000987 -0.034225 0.107698 -0.221224 0.328912 0.234153 -0.486597 -0.458773 0.787405 0.391529 -0.000011 -0.000093 -0.000427 -0.001373 -0.003235 0.097718 -0.301097 0.631050 -1.364631 0.088324 2.592765 -2.075339 -0.558230 0.969361 -0.000014 -0.000103 -0.000571 -0.001383 -0.005409 0.135329 -0.385210 0.783001 -2.373254 2.103540 0.776388 -2.006921 2.606268 -1.984214 -0.000026 -0.000278 -0.000855 -0.004814 -0.000826 0.072520 -0.417840 1.323325 -5.955008 8.586544 -6.805779 3.858166 -1.613213 0.922336 Nd p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Nd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4017.4813000 1360.6192000 507.1508000 159.6952000 27.6306000 19.6040000 13.9096000 4.9395000 2.5449000 1.1810000 0.5552000 0.2395000 0.0800000 0.000016 0.000063 0.000363 0.001969 0.042440 0.045953 -0.318025 0.473185 0.582049 0.135299 0.002706 0.004136 -0.000225 -0.000009 -0.000026 -0.000194 -0.000918 -0.028828 0.014062 0.112357 -0.260802 -0.352751 0.112263 0.632491 0.412605 0.034590 0.000009 0.000012 0.000200 0.000688 0.031941 -0.035941 -0.073343 0.221020 0.384187 -0.429312 -0.639554 0.346101 0.826807 0.000015 0.000020 0.000331 0.001138 0.055454 -0.072355 -0.107446 0.428350 0.557558 -1.210502 -0.441104 1.807416 -1.207781 0.000015 0.000124 0.000406 0.003159 0.080724 -0.075180 -0.278789 1.436867 -0.344032 -2.806874 4.044143 -2.618956 0.844997 0.000015 -0.000422 0.000003 -0.007492 -0.052552 -0.074583 0.666107 -4.219478 7.231859 -6.895714 4.662857 -2.030248 0.513570 Nd d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Nd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 350.9612000 105.9621000 38.4704000 15.4826000 7.4260000 3.9996000 2.0642000 0.9898000 0.3370000 0.1051000 0.000282 0.002222 0.011016 -0.031804 0.223994 0.436874 0.361339 0.118605 0.007080 -0.000370 -0.000094 -0.000693 -0.003586 0.010321 -0.085364 -0.122106 -0.136884 0.224471 0.582883 0.434594 0.000215 0.000491 0.007978 -0.029108 0.169831 0.089446 0.475155 -0.979275 -0.206934 0.817538 -0.000022 0.002994 0.000513 0.005623 0.084661 0.614446 -0.250283 -1.115897 1.418742 -0.827284 0.000446 -0.008582 0.011960 -0.052749 -0.118991 -1.788540 3.551448 -2.581734 1.086321 -0.421455 Nd f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Nd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 126.0845000 45.1679000 20.1700000 9.0999000 4.1085000 1.7914000 0.7258000 0.2562000 0.002172 0.023585 0.094142 0.217456 0.339612 0.368640 0.271470 0.117739 -0.002204 -0.022888 -0.094621 -0.209585 -0.304847 -0.099562 0.517178 0.512186 0.002673 0.017867 0.103128 0.156376 0.359187 -0.353527 -0.710989 0.968788 -0.004011 -0.042722 -0.175109 -0.383784 -0.235252 1.398943 -1.342949 0.610683 Nd g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Nd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 20.1700000 9.0999000 4.1085000 1.7914000 0.7258000 0.2562000 0.010358 0.058619 0.114435 0.411489 0.574058 0.113261 0.046887 0.154678 0.435466 0.482462 -0.632166 -0.240085 0.064549 0.112592 0.587754 -0.524399 -0.307303 0.874402 ******* end ******* Pm ECP ECP28MWB : 28 5 3 36 Q=33., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 21.942865 575.395749 1 2 16.555161 281.704514 1 2 13.960308 123.524737 1 2 24.033546 -50.741511 1 2 19.260245 -24.372510 1 2 16.555161 23.324801 1 2 13.960308 1.698336 1 2 24.033546 0.397669 Pm s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Pm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 69642.7150000 10512.9760000 2302.5578000 604.1762000 155.7623000 43.0852000 27.8744000 13.7395000 3.4869000 1.7860000 0.6659000 0.2919000 0.0530000 0.0221000 0.000029 0.000217 0.001136 0.003688 0.007763 -0.133407 0.520510 -1.013188 0.976975 0.410722 0.021630 0.000786 -0.000309 -0.000601 -0.000017 -0.000137 -0.000677 -0.002411 -0.003950 0.051869 -0.225248 0.495338 -0.711664 -0.430987 0.778511 0.504628 0.134647 0.057464 0.000008 0.000064 0.000317 0.001140 0.001817 -0.023029 0.101565 -0.226538 0.337735 0.226771 -0.487095 -0.457920 0.778934 0.394714 -0.000024 -0.000189 -0.000954 -0.003325 -0.005719 0.065126 -0.281766 0.644853 -1.411729 0.176190 2.513871 -2.037720 -0.557534 0.961906 -0.000031 -0.000231 -0.001226 -0.003964 -0.008116 0.086202 -0.347324 0.791998 -2.426472 2.227541 0.623569 -1.900040 2.558227 -1.961447 -0.000065 -0.000583 -0.002379 -0.011148 -0.006301 -0.004516 -0.311139 1.230534 -5.747040 8.395340 -6.753232 3.848816 -1.630158 0.939311 Pm p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Pm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4008.9171000 1250.0432000 457.0766000 151.2780000 28.1906000 20.0127000 14.2233000 5.1620000 2.6424000 1.2172000 0.5691000 0.2444000 0.0800000 0.000021 0.000103 0.000535 0.002551 0.052730 0.014725 -0.291677 0.481670 0.578274 0.130359 0.002049 0.003961 -0.000240 -0.000011 -0.000046 -0.000280 -0.001213 -0.033825 0.029923 0.097947 -0.265698 -0.346906 0.128030 0.631776 0.403012 0.032443 0.000012 0.000030 0.000286 0.000957 0.037116 -0.050868 -0.062397 0.234209 0.380648 -0.464855 -0.625099 0.397175 0.790278 0.000019 0.000050 0.000465 0.001573 0.063428 -0.097576 -0.085530 0.448352 0.521889 -1.254240 -0.299036 1.688244 -1.183829 0.000021 0.000209 0.000589 0.004434 0.090724 -0.110875 -0.247947 1.518978 -0.584013 -2.487004 3.817922 -2.534537 0.830912 -0.000016 -0.000450 -0.000588 -0.008471 -0.134208 0.211481 0.354431 -3.897521 6.854209 -6.682801 4.608535 -2.034120 0.517313 Pm d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Pm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 341.8060000 102.9418000 38.2234000 16.1246000 7.4243000 4.0177000 2.0884000 1.0041000 0.3437000 0.1072000 0.000435 0.003420 0.014991 -0.011413 0.242763 0.431309 0.344008 0.110201 0.006421 -0.000305 -0.000147 -0.001113 -0.005012 0.003636 -0.094681 -0.121360 -0.128961 0.246081 0.581568 0.418897 0.000284 0.001143 0.009839 -0.016784 0.176907 0.104135 0.425413 -0.991688 -0.147932 0.800719 0.000049 0.004374 0.001727 0.024414 0.105785 0.662353 -0.463826 -0.931296 1.369536 -0.829702 0.000114 -0.009768 0.003998 -0.060921 -0.315276 -1.367083 3.273003 -2.554384 1.140724 -0.456378 Pm f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Pm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 126.6516000 45.6672000 20.4949000 9.3103000 4.2351000 1.8604000 0.7585000 0.2692000 0.002610 0.027331 0.102934 0.227274 0.343131 0.362023 0.259429 0.108254 -0.002594 -0.026195 -0.101741 -0.215908 -0.295959 -0.065093 0.512927 0.509672 0.003336 0.025203 0.122853 0.194898 0.329235 -0.433052 -0.618851 0.935939 -0.004519 -0.052391 -0.187160 -0.420131 -0.064311 1.268136 -1.354879 0.659271 Pm g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Pm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 20.4949000 9.3103000 4.2351000 1.8604000 0.7585000 0.2692000 0.011951 0.056173 0.118380 0.339065 0.416174 0.081398 -0.035995 -0.110680 -0.297919 -0.236980 0.408119 0.137028 0.070231 0.144271 0.505412 -0.592487 -0.137614 0.717970 ******* end ******* Sm ECP ECP28MWB : 28 5 3 36 Q=34., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 22.344471 572.985332 1 2 16.694590 272.359145 1 2 13.727705 115.293900 1 2 24.059092 -51.108392 1 2 20.197249 -25.421885 1 2 16.694590 21.531891 1 2 13.727705 1.524511 1 2 24.059092 0.396341 Sm s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Sm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 70078.1710000 10598.3840000 2413.8660000 677.4031000 208.5073000 39.3663000 27.9875000 14.3426000 3.6128000 1.8452000 0.6875000 0.3001000 0.0539000 0.0224000 0.000097 0.000730 0.003523 0.010873 0.017824 -0.154384 0.576590 -1.035388 0.975606 0.409118 0.021412 0.000825 -0.000345 -0.000605 -0.000115 -0.000871 -0.004162 -0.013120 -0.020723 0.038324 -0.223038 0.490727 -0.711916 -0.414507 0.771421 0.497851 0.141028 0.061263 0.000063 0.000476 0.002274 0.007176 0.011324 -0.014239 0.098869 -0.226473 0.343807 0.219342 -0.486134 -0.456485 0.773708 0.394973 -0.000228 -0.001721 -0.008253 -0.025918 -0.041321 0.023479 -0.251570 0.628825 -1.441806 0.268690 2.404734 -1.977104 -0.567747 0.962533 -0.000342 -0.002572 -0.012373 -0.038692 -0.062243 0.009009 -0.272361 0.746114 -2.454272 2.366897 0.414046 -1.747909 2.482773 -1.921120 -0.000851 -0.006520 -0.030555 -0.099457 -0.147555 -0.325848 0.150913 0.815121 -4.959658 7.565216 -6.391740 3.742112 -1.648958 0.966271 Sm p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Sm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3990.1950000 1108.0621000 385.8132000 134.9763000 28.6199000 20.3175000 14.3899000 5.3093000 2.6908000 1.2202000 0.5726000 0.2467000 0.0800000 0.000033 0.000205 0.000983 0.003882 0.064056 -0.022684 -0.251478 0.501487 0.565634 0.118816 0.000712 0.003906 -0.000272 -0.000017 -0.000098 -0.000511 -0.001903 -0.039792 0.049255 0.076654 -0.279740 -0.332519 0.159784 0.627169 0.383987 0.029542 0.000017 0.000080 0.000511 0.001614 0.043228 -0.068613 -0.045923 0.260628 0.360278 -0.527025 -0.577858 0.446423 0.750852 0.000027 0.000134 0.000807 0.002679 0.070863 -0.121817 -0.058255 0.493327 0.428326 -1.299014 -0.106034 1.556549 -1.169039 0.000039 0.000405 0.001201 0.007342 0.103423 -0.161476 -0.181317 1.611213 -0.941756 -2.044689 3.580125 -2.490247 0.836584 -0.000071 -0.000582 -0.002192 -0.010853 -0.244510 0.596977 -0.113133 -3.353593 6.255903 -6.468917 4.704125 -2.132397 0.547616 Sm d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Sm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 398.0154000 115.5466000 41.8937000 20.7743000 7.5304000 4.0454000 2.1012000 1.0105000 0.3475000 0.1083000 0.000433 0.003852 0.017324 0.005743 0.259983 0.431478 0.327622 0.100470 0.005694 -0.000205 -0.000142 -0.001293 -0.005653 -0.002410 -0.100366 -0.121279 -0.114447 0.257367 0.576101 0.413472 0.000261 0.001606 0.010629 -0.002397 0.176712 0.132488 0.361142 -0.996551 -0.095060 0.777061 0.000094 0.004847 0.003029 0.029876 0.166676 0.655689 -0.650273 -0.735975 1.308051 -0.827544 -0.000162 -0.008949 -0.004864 -0.049336 -0.543805 -0.862914 2.875185 -2.466927 1.185871 -0.492033 Sm f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Sm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 127.1863000 45.9396000 20.6234000 9.3855000 4.2790000 1.8883000 0.7748000 0.2776000 0.003050 0.031145 0.113624 0.240128 0.347652 0.353027 0.245012 0.098678 -0.003074 -0.030397 -0.114096 -0.230029 -0.288260 -0.016805 0.521725 0.482363 0.004069 0.033151 0.145397 0.231425 0.281940 -0.533072 -0.480301 0.898303 0.005031 0.061722 0.200312 0.442559 -0.125473 -1.094737 1.358892 -0.722601 Sm g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Sm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 20.6234000 9.3855000 4.2790000 1.8883000 0.7748000 0.2776000 0.016405 0.067551 0.145472 0.353223 0.377827 0.069350 0.068555 0.198051 0.496171 0.261637 -0.652844 -0.188233 0.097777 0.224140 0.516662 -0.796124 0.028948 0.713522 ******* end ******* Eu ECP ECP28MWB : 28 5 3 36 Q=35., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 23.471384 607.659331 1 2 16.772479 264.385476 1 2 13.981343 115.381375 1 2 23.962888 -49.400794 1 2 21.232458 -26.748273 1 2 16.772479 19.869243 1 2 13.981343 1.523881 1 2 23.962888 0.399191 Eu s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Eu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 70059.4200000 10776.2350000 2482.4901000 702.1526000 216.7926000 41.4950000 29.4969000 15.0309000 3.7772000 1.9219000 0.7131000 0.3097000 0.0549000 0.0227000 0.000097 0.000707 0.003362 0.010206 0.016597 -0.160519 0.581785 -1.035697 0.978518 0.406695 0.020935 0.000906 -0.000378 -0.000602 -0.000107 -0.000790 -0.003711 -0.011557 -0.017926 0.045218 -0.229807 0.491605 -0.710658 -0.410134 0.770473 0.497942 0.139734 0.060462 0.000056 0.000418 0.001961 0.006114 0.009466 -0.018036 0.101797 -0.224731 0.338633 0.214902 -0.477136 -0.453063 0.773034 0.393429 -0.000197 -0.001453 -0.006850 -0.021253 -0.033248 0.038325 -0.264235 0.625340 -1.411110 0.257243 2.344616 -1.906399 -0.623205 0.999958 -0.000301 -0.002219 -0.010492 -0.032443 -0.051126 0.029115 -0.295152 0.760008 -2.435843 2.293931 0.511394 -1.794700 2.455038 -1.893963 -0.000766 -0.005764 -0.026374 -0.085743 -0.121879 -0.287178 0.101522 0.867946 -5.057129 7.637606 -6.368160 3.690159 -1.598390 0.932842 Eu p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Eu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4058.0207000 1023.3259000 339.3852000 122.3485000 29.0558000 20.6269000 14.6179000 5.4444000 2.7414000 1.2283000 0.5769000 0.2489000 0.0800000 0.000048 0.000357 0.001687 0.005693 0.072398 -0.046807 -0.220207 0.515957 0.553402 0.110371 -0.000036 0.003873 -0.000288 -0.000025 -0.000178 -0.000886 -0.002871 -0.044777 0.063481 0.058583 -0.291153 -0.317828 0.185393 0.622502 0.368052 0.027205 0.000025 0.000160 0.000879 0.002570 0.048681 -0.082734 -0.031237 0.285579 0.337675 -0.578993 -0.535157 0.490022 0.713180 -0.000038 -0.000261 -0.001364 -0.004212 -0.077406 0.141187 0.032636 -0.530289 -0.341053 1.323811 -0.058953 -1.433206 1.154646 0.000065 0.000680 0.002303 0.011095 0.116561 -0.208791 -0.109850 1.665895 -1.225698 -1.652909 3.337107 -2.431952 0.839266 0.000125 0.000820 0.004531 0.013278 0.339826 -0.916435 0.512497 2.878929 -5.744471 6.260257 -4.753306 2.209057 -0.574322 Eu d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Eu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 389.0841000 117.7602000 44.9869000 22.8599000 7.8331000 4.1134000 2.0999000 1.0043000 0.3422000 0.1051000 0.000534 0.004258 0.017160 0.012427 0.270416 0.445272 0.314408 0.088458 0.004719 -0.000144 -0.000171 -0.001415 -0.005453 -0.004634 -0.101477 -0.123785 -0.099681 0.270192 0.574537 0.405381 0.000307 0.001949 0.010039 0.003472 0.177558 0.160753 0.298307 -1.003012 -0.028588 0.742736 0.000125 0.005779 0.001920 0.037394 0.200659 0.647803 -0.809729 -0.526688 1.218308 -0.818215 -0.000346 -0.009238 -0.007748 -0.049811 -0.652557 -0.508360 2.499345 -2.331090 1.197320 -0.520377 Eu f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Eu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 128.2341000 46.2685000 20.7366000 9.4479000 4.3149000 1.9121000 0.7897000 0.2859000 0.003424 0.034313 0.123194 0.251824 0.351292 0.344319 0.231755 0.090108 -0.003504 -0.034115 -0.125907 -0.242942 -0.277848 0.026634 0.528125 0.455781 0.004721 0.040242 0.166607 0.261602 0.226337 -0.608135 -0.352694 0.859252 0.005335 0.067585 0.209231 0.449143 -0.276389 -0.934903 1.352421 -0.779406 Eu g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Eu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 20.7366000 9.4479000 4.3149000 1.9121000 0.7897000 0.2859000 0.026516 0.099066 0.213378 0.453713 0.431299 0.074512 -0.080260 -0.220661 -0.508047 -0.161497 0.651578 0.166311 0.121574 0.290881 0.449074 -0.898640 0.191660 0.636799 ******* end ******* Gd ECP ECP28MWB : 28 5 3 36 Q=36., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 24.602151 637.200869 1 2 16.889250 261.689601 1 2 13.643358 106.856533 1 2 24.126917 -50.683590 1 2 22.131887 -27.579630 1 2 16.889250 19.009383 1 2 13.643358 1.347430 1 2 24.126917 0.402478 Gd s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Gd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 70672.9820000 10580.4200000 2467.2196000 710.3055000 223.6934000 42.8845000 30.5952000 15.7923000 3.9598000 2.0077000 0.7494000 0.3241000 0.0578000 0.0237000 0.000135 0.001006 0.004605 0.013577 0.020915 -0.154756 0.585647 -1.042271 0.977892 0.407986 0.019227 0.000294 -0.000348 -0.000548 -0.000225 -0.001683 -0.007663 -0.022922 -0.034459 0.019545 -0.202678 0.474454 -0.703151 -0.393452 0.751552 0.487968 0.157621 0.072092 0.000150 0.001123 0.005117 0.015306 0.023032 0.000315 0.087951 -0.228628 0.360452 0.216700 -0.499407 -0.456708 0.758369 0.400889 -0.000521 -0.003903 -0.017797 -0.053179 -0.080226 -0.038853 -0.173661 0.569404 -1.403341 0.344294 2.170138 -1.778169 -0.684066 1.038554 -0.001045 -0.007827 -0.035676 -0.106730 -0.160714 -0.166262 -0.047287 0.597447 -2.382470 2.475766 0.103749 -1.493205 2.267175 -1.759419 0.001958 0.014777 0.066585 0.202935 0.294099 0.647631 -0.738288 -0.020721 2.738156 -4.976687 5.123618 -3.343537 1.694109 -1.038719 Gd p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Gd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4319.8879000 1015.3970000 323.7258000 116.2394000 29.2018000 20.8353000 14.8568000 5.5541000 2.7918000 1.2482000 0.5843000 0.2512000 0.0800000 0.000058 0.000493 0.002388 0.007504 0.081145 -0.066154 -0.197339 0.522506 0.544764 0.106897 -0.000744 0.003398 -0.000310 -0.000031 -0.000251 -0.001258 -0.003845 -0.049855 0.075607 0.044010 -0.294976 -0.307087 0.195626 0.619718 0.362039 0.026657 0.000031 0.000243 0.001295 0.003699 0.056046 -0.098966 -0.017859 0.307205 0.329983 -0.619933 -0.528985 0.554781 0.661589 -0.000049 -0.000392 -0.002036 -0.006021 -0.090735 0.175112 -0.000224 -0.567713 -0.277250 1.379490 -0.258776 -1.271835 1.131487 0.000089 0.000947 0.003695 0.015110 0.142377 -0.286672 -0.016687 1.706737 -1.476342 -1.274386 3.062493 -2.357307 0.854826 0.000172 0.001071 0.007311 0.015850 0.469524 -1.328328 0.977637 2.430109 -5.315633 6.064829 -4.737964 2.256621 -0.601831 Gd d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Gd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 406.0994000 122.4205000 46.3679000 20.7289000 7.9773000 4.1175000 2.0783000 0.9888000 0.3389000 0.1037000 0.000655 0.005341 0.022180 0.029630 0.288270 0.449678 0.295157 0.075425 0.003730 -0.000068 -0.000206 -0.001732 -0.006987 -0.010262 -0.104300 -0.121744 -0.078068 0.277735 0.560609 0.410200 0.000364 0.002742 0.012318 0.014545 0.188790 0.188878 0.199291 -0.985021 0.026354 0.707884 0.000264 0.006915 0.008357 0.057759 0.249253 0.629942 -1.042177 -0.234069 1.096250 -0.792563 0.000644 0.009296 0.019973 0.063455 0.760902 0.057257 -2.018523 2.191458 -1.262171 0.576671 Gd f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Gd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 128.7052000 46.5647000 20.8882000 9.5233000 4.3476000 1.9241000 0.7926000 0.2855000 0.003970 0.038735 0.133958 0.262835 0.353911 0.336052 0.219986 0.083785 -0.003703 -0.035298 -0.124614 -0.235501 -0.260683 0.041293 0.504008 0.488095 0.005896 0.052538 0.196197 0.303838 0.158873 -0.635104 -0.284903 0.794987 0.006171 0.075113 0.221116 0.452093 -0.431619 -0.741745 1.291150 -0.800103 Gd g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Gd ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 20.8882000 9.5233000 4.3476000 1.9241000 0.7926000 0.2855000 0.027073 0.094174 0.205201 0.403979 0.351629 0.059426 -0.088053 -0.235235 -0.492273 -0.071527 0.605878 0.144831 0.136498 0.341630 0.304192 -0.861183 0.303050 0.515512 ******* end ******* Tb ECP ECP28MWB : 28 5 3 36 Q=37., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 24.952956 668.597155 1 2 17.610899 266.980475 1 2 12.976009 97.506596 1 2 24.248869 -52.175757 1 2 23.130672 -28.694268 1 2 17.610899 18.936193 1 2 12.976009 1.158835 1 2 24.248869 0.404348 Tb s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Tb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 72672.9820000 10989.4670000 2527.1175000 721.0102000 226.9182000 46.0846000 30.5157000 15.7632000 4.0394000 2.0660000 0.7496000 0.3239000 0.0561000 0.0231000 0.000145 0.001081 0.005061 0.014727 0.022029 -0.115322 0.542596 -1.049051 0.958431 0.432829 0.022655 -0.000449 -0.000056 -0.000527 -0.000321 -0.002407 -0.011188 -0.033132 -0.047852 -0.000716 -0.173329 0.446594 -0.640199 -0.393835 0.694012 0.455818 0.221544 0.101117 0.000366 0.002742 0.012746 0.037751 0.054540 0.029203 0.071133 -0.247481 0.399397 0.241892 -0.541073 -0.483813 0.747522 0.379256 0.002127 0.015935 0.074063 0.219618 0.316578 0.298334 -0.129526 -0.372534 1.571970 -1.034512 -1.342793 1.540977 0.066006 -0.463140 0.002005 0.015030 0.069840 0.207300 0.298292 0.360253 -0.471217 0.396912 0.072327 -1.106925 1.741363 -0.693748 -1.328441 1.342015 0.001228 0.009248 0.042692 0.128244 0.179783 0.329297 -0.638699 0.851052 -1.425977 0.410151 2.214374 -2.593820 2.369416 -1.728544 Tb p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Tb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4392.6675000 1041.2891000 334.5007000 120.9811000 32.2707000 22.8378000 16.2183000 5.7987000 2.8898000 1.2536000 0.5914000 0.2560000 0.0800000 0.000070 0.000586 0.002788 0.008710 0.065942 -0.022287 -0.212908 0.534465 0.536704 0.097046 -0.002717 0.003598 -0.000372 -0.000038 -0.000299 -0.001501 -0.004446 -0.044146 0.056836 0.051172 -0.308074 -0.289527 0.228826 0.611655 0.340113 0.022829 0.000040 0.000306 0.001609 0.004544 0.051365 -0.081130 -0.026062 0.336043 0.285176 -0.673990 -0.444208 0.571844 0.635388 -0.000063 -0.000499 -0.002544 -0.007472 -0.082944 0.145343 0.014108 -0.623497 -0.143486 1.367795 -0.426145 -1.127561 1.098644 0.000120 0.001125 0.004847 0.017315 0.146964 -0.286847 0.016772 1.718642 -1.699308 -0.895180 2.811024 -2.293551 0.849588 0.000244 0.001185 0.010210 0.015888 0.540043 -1.496337 1.191833 2.020246 -4.711331 5.758790 -4.802156 2.342294 -0.623385 Tb d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Tb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 410.8307000 123.8355000 47.0131000 20.2989000 8.0138000 4.0855000 2.0516000 0.9838000 0.3420000 0.1058000 0.000849 0.006937 0.028533 0.050342 0.301633 0.448178 0.276834 0.068519 0.003756 -0.000062 -0.000276 -0.002315 -0.009309 -0.017534 -0.111466 -0.123501 -0.060313 0.289246 0.555116 0.397734 -0.000477 -0.003906 -0.015998 -0.028974 -0.202943 -0.210295 -0.110337 0.973104 -0.096156 -0.674876 0.000491 0.008732 0.015802 0.081001 0.322189 0.544927 -1.215676 0.046340 0.973597 -0.774013 0.000926 0.010705 0.028550 0.088234 0.838013 -0.359746 -1.560317 2.064818 -1.337474 0.645973 Tb f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Tb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 128.9666000 46.7861000 21.0021000 9.5773000 4.3716000 1.9343000 0.7960000 0.2866000 0.004588 0.043563 0.144880 0.272430 0.353652 0.326584 0.211700 0.081111 -0.004566 -0.042221 -0.141305 -0.250616 -0.245482 0.085350 0.503405 0.461565 0.007008 0.062073 0.215221 0.317280 0.086022 -0.668176 -0.173599 0.758197 0.007917 0.087631 0.243695 0.430717 -0.579829 -0.529787 1.211538 -0.813847 Tb g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Tb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 21.0021000 9.5773000 4.3716000 1.9343000 0.7960000 0.2866000 0.033082 0.107475 0.232278 0.423897 0.333358 0.052095 -0.095763 -0.245110 -0.458332 0.022668 0.542232 0.111657 -0.152674 -0.371182 -0.149532 0.788692 -0.399078 -0.394773 ******* end ******* Dy ECP ECP28MWB : 28 5 3 36 Q=38., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 26.429586 705.671221 1 2 17.317034 254.866989 1 2 12.913599 95.045187 1 2 24.907878 -54.574093 1 2 24.148753 -29.828277 1 2 17.317034 16.215265 1 2 12.913599 1.109013 1 2 24.907878 0.424683 Dy s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Dy ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 78529.7430000 11854.6990000 2719.9807000 772.4036000 242.0320000 48.3562000 31.8806000 16.8609000 4.2155000 2.1287000 0.7889000 0.3383000 0.0581000 0.0238000 0.000138 0.001033 0.004861 0.014340 0.021620 -0.113453 0.559354 -1.060755 0.978067 0.409275 0.019625 0.000216 -0.000316 -0.000535 -0.000293 -0.002201 -0.010300 -0.030862 -0.045168 0.001078 -0.186095 0.462795 -0.675767 -0.382555 0.722178 0.473041 0.188801 0.086755 0.000260 0.001952 0.009140 0.027386 0.040105 0.017733 0.078587 -0.236331 0.377807 0.219464 -0.507549 -0.468220 0.750779 0.389379 0.000944 0.007096 0.033204 0.099613 0.145509 0.109270 0.102483 -0.539294 1.500914 -0.597404 -1.884317 1.650309 0.633727 -0.981647 0.002208 0.016598 0.077629 0.233252 0.339776 0.383096 -0.333723 -0.088635 1.492710 -2.083980 0.822280 0.463578 -1.624581 1.364778 -0.001770 -0.013360 -0.062100 -0.188595 -0.268532 -0.456795 0.757154 -0.736574 0.475085 0.912306 -3.007491 2.796217 -2.114691 1.479235 Dy p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Dy ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4069.1626000 962.2598000 308.6009000 112.4099000 32.2707000 22.8378000 16.3088000 5.8807000 2.9213000 1.2585000 0.5926000 0.2569000 0.0800000 0.000119 0.000987 0.004608 0.013362 0.076444 -0.039861 -0.182092 0.539617 0.524703 0.092732 -0.002850 0.003549 -0.000375 -0.000066 -0.000529 -0.002570 -0.007171 -0.052234 0.072167 0.029682 -0.318084 -0.272477 0.250978 0.604801 0.325571 0.021429 0.000070 0.000555 0.002747 0.007499 0.059903 -0.097032 -0.005178 0.359660 0.249286 -0.709817 -0.394151 0.593696 0.606277 -0.000113 -0.000911 -0.004441 -0.012409 -0.099729 0.181852 -0.031726 -0.671461 -0.027352 1.370233 -0.601730 -0.973145 1.066177 0.000218 0.001897 0.008583 0.026441 0.189499 -0.403287 0.173819 1.688808 -1.934177 -0.437246 2.455410 -2.193933 0.859960 0.000381 0.001934 0.015650 0.021589 0.656322 -1.856150 1.637377 1.463724 -4.123050 5.478968 -4.807748 2.437270 -0.667965 Dy d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Dy ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 409.8032000 123.7104000 47.0976000 20.1202000 8.1571000 4.1474000 2.0825000 0.9998000 0.3202000 0.0913000 0.001046 0.008448 0.033945 0.063313 0.310542 0.443276 0.265934 0.064947 0.003408 -0.000129 -0.000346 -0.002776 -0.011269 -0.021329 -0.116538 -0.113061 -0.063645 0.319016 0.589301 0.354405 -0.000613 -0.004876 -0.019840 -0.037422 -0.220638 -0.194792 -0.087374 0.986973 -0.206271 -0.608611 -0.000669 -0.010682 -0.020311 -0.102962 -0.349463 -0.492784 1.325379 -0.296336 -0.779884 0.735057 0.001123 0.012187 0.032990 0.108759 0.830363 -0.529175 -1.265098 1.801696 -1.201569 0.650353 Dy f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Dy ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 129.6274000 47.1727000 21.1586000 9.6381000 4.3953000 1.9426000 0.7980000 0.2866000 0.005252 0.048490 0.154752 0.281170 0.353828 0.318516 0.203217 0.076476 -0.005243 -0.047431 -0.153104 -0.261399 -0.231491 0.122942 0.507918 0.433658 0.007849 0.068946 0.228659 0.324406 0.022636 -0.684077 -0.082886 0.727589 0.008576 0.091827 0.256473 0.414474 -0.683583 -0.363885 1.136930 -0.823504 Dy g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Dy ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 21.1586000 9.6381000 4.3953000 1.9426000 0.7980000 0.2866000 0.040920 0.125497 0.268397 0.451595 0.325048 0.048238 -0.125739 -0.308115 -0.515860 0.108529 0.600481 0.113764 -0.207112 -0.465393 -0.035941 0.859880 -0.538494 -0.389683 ******* end ******* Ho ECP ECP28MWB : 28 5 3 36 Q=39., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 28.397257 755.703136 1 2 17.438633 253.551998 1 2 12.434212 89.635677 1 2 25.387010 -55.482036 1 2 25.188501 -30.991125 1 2 17.438633 15.091851 1 2 12.434212 1.004510 1 2 25.387010 0.444306 Ho s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Ho ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 86373.9550000 13014.2000000 2974.2417000 840.7710000 258.1223000 49.7648000 35.5463000 18.1290000 4.4456000 2.2170000 0.8329000 0.3544000 0.0597000 0.0244 0.000078 0.000588 0.002801 0.008364 0.013419 -0.179322 0.610791 -1.043650 0.997985 0.386106 0.016821 0.000678 -0.000471 -0.000520 -0.000072 -0.000543 -0.002541 -0.007840 -0.011777 0.060386 -0.247080 0.488138 -0.709237 -0.381867 0.756597 0.492346 0.153160 0.068629 0.000037 0.000279 0.001307 0.004040 0.006045 -0.026996 0.114250 -0.229712 0.344792 0.205470 -0.466779 -0.453462 0.758882 0.393235 -0.000109 -0.000825 -0.003854 -0.011939 -0.017789 0.053951 -0.256943 0.557305 -1.225822 0.205338 1.988325 -1.484104 -0.980032 1.249416 -0.000200 -0.001522 -0.007097 -0.022083 -0.032592 0.054250 -0.335463 0.812200 -2.491269 2.215231 0.777142 -1.938086 2.266359 -1.708528 -0.000449 -0.003562 -0.015571 -0.053443 -0.063194 -0.289585 0.161024 0.813022 -4.936297 7.595811 -6.348456 3.558054 -1.469687 0.848211 Ho p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Ho ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4325.3814000 1002.3283000 312.0385000 110.7381000 32.1423000 20.4345000 14.4416000 6.0350000 3.0020000 1.3324000 0.6127000 0.2627000 0.0800000 0.000141 0.001220 0.006051 0.017343 0.089498 -0.138263 -0.085052 0.544511 0.512656 0.093904 -0.000561 0.002928 -0.000275 -0.000079 -0.000686 -0.003398 -0.009909 -0.051438 0.107260 -0.019322 -0.314831 -0.271202 0.251542 0.611049 0.323570 0.020494 0.000083 0.000722 0.003598 0.010444 0.056365 -0.130380 0.048020 0.355897 0.255515 -0.716236 -0.405961 0.624011 0.581319 -0.000134 -0.001186 -0.005773 -0.017332 -0.089385 0.227754 -0.122300 -0.658102 -0.014875 1.356512 -0.636696 -0.891378 1.040216 0.000244 0.002381 0.010546 0.035829 0.143670 -0.418662 0.311539 1.601467 -1.987325 -0.254549 2.261357 -2.090438 0.845870 0.000368 0.002561 0.016168 0.034835 0.398692 -1.582152 1.878888 0.955386 -3.848601 5.261464 -4.535240 2.333510 -0.649898 Ho d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Ho ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 454.4404000 137.4123000 52.6936000 22.6037000 8.7808000 4.3752000 2.1022000 0.9073000 0.3172000 0.0975000 0.001065 0.008754 0.035896 0.076848 0.292273 0.457092 0.281288 0.054469 0.000646 0.000417 -0.000333 -0.002831 -0.011296 -0.025468 -0.102055 -0.126666 -0.020509 0.307991 0.532802 0.390378 -0.000601 -0.005585 -0.020281 -0.051449 -0.197791 -0.271196 0.107345 0.890322 -0.226643 -0.586776 -0.000817 -0.010945 -0.026869 -0.108278 -0.407363 -0.389019 1.320511 -0.447208 -0.672410 0.695751 -0.001281 -0.010188 -0.040628 -0.090225 -0.864489 0.793776 0.700617 -1.538521 1.366215 -0.757856 Ho f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Ho ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 136.4678000 49.5692000 22.2471000 10.1359000 4.6186000 2.0375000 0.8343000 0.2979000 0.005230 0.048449 0.156208 0.282384 0.353881 0.317458 0.202725 0.077009 -0.005106 -0.046691 -0.153210 -0.263034 -0.228029 0.125609 0.503857 0.437932 0.007580 0.067941 0.230191 0.333497 0.007146 -0.681250 -0.074202 0.718554 0.007950 0.086944 0.259311 0.416218 -0.705962 -0.329510 1.116158 -0.818258 Ho g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Ho ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 22.2471000 10.1359000 4.6186000 2.0375000 0.8343000 0.2979000 0.046114 0.140794 0.301521 0.479870 0.337547 0.050925 -0.128671 -0.317016 -0.501485 0.134820 0.588427 0.112947 -0.214961 -0.469981 0.022943 0.809143 -0.546674 -0.350193 ******* end ******* Er ECP ECP28MWB : 28 5 3 36 Q=40., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 29.798592 800.952876 1 2 18.114237 262.019869 1 2 11.369587 80.170552 1 2 21.821233 -42.336285 1 2 26.250735 -32.185278 1 2 18.114237 15.473327 1 2 11.369587 0.836588 1 2 21.821233 0.367062 Er s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Er ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 89904.8350000 13532.8740000 3087.3042000 870.1876000 263.4262000 52.4141000 37.4387000 18.9300000 4.6293000 2.3028000 0.8646000 0.3661000 0.0605000 0.0247000 0.000063 0.000473 0.002254 0.006706 0.010882 -0.187518 0.615283 -1.041436 1.000008 0.384016 0.016599 0.000551 -0.000471 -0.000511 -0.000049 -0.000371 -0.001729 -0.005366 -0.007948 0.068328 -0.253479 0.487448 -0.706226 -0.379774 0.753759 0.492561 0.156104 0.068741 0.000024 0.000185 0.000863 0.002688 0.003954 -0.031215 0.117882 -0.229758 0.342931 0.204506 -0.461746 -0.453298 0.761368 0.387064 -0.000064 -0.000488 -0.002263 -0.007085 -0.010293 0.062009 -0.250525 0.520965 -1.116705 0.136298 1.878480 -1.333469 -1.116814 1.349480 -0.000123 -0.000945 -0.004371 -0.013784 -0.019684 0.081163 -0.371013 0.841724 -2.502563 2.135459 0.945327 -2.026191 2.195493 -1.635094 -0.000267 -0.002198 -0.009086 -0.033876 -0.031799 -0.239637 0.097058 0.863225 -5.003413 7.650512 -6.324830 3.498065 -1.411990 0.811566 Er p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Er ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3801.9737000 896.7217000 286.4247000 104.4943000 31.1565000 20.3323000 14.4517000 6.0524000 3.0043000 1.3278000 0.6093000 0.2629000 0.0800000 0.000201 0.001642 0.007482 0.019303 0.108275 -0.208370 -0.015538 0.569474 0.482933 0.081546 -0.000631 0.002569 -0.000249 -0.000113 -0.000932 -0.004212 -0.011192 -0.059898 0.140712 -0.056331 -0.328461 -0.245427 0.287040 0.602119 0.300198 0.018226 0.000121 0.001004 0.004510 0.012128 0.064710 -0.163791 0.084823 0.385428 0.202733 -0.766810 -0.327258 0.641652 0.547536 -0.000192 -0.001634 -0.007153 -0.020032 -0.099773 0.277409 -0.185890 -0.696019 0.129979 1.311024 -0.785324 -0.745062 1.014897 -0.000348 -0.003155 -0.012927 -0.039831 -0.163204 0.536466 -0.491222 -1.521999 2.172322 -0.153117 -1.949447 2.008618 -0.857338 0.000505 0.003249 0.019489 0.035055 0.477256 -1.913197 2.328923 0.408400 -3.280290 4.966974 -4.528146 2.427297 -0.692239 Er d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Er ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 456.0008000 138.1523000 53.2044000 22.6815000 8.9971000 4.4298000 2.1154000 0.9092000 0.3110000 0.0933000 0.001418 0.011586 0.046849 0.104083 0.288434 0.449833 0.275221 0.053426 0.000645 0.000373 -0.000447 -0.003697 -0.014891 -0.033613 -0.100648 -0.120914 -0.009732 0.307635 0.531591 0.394581 -0.000854 -0.007574 -0.028263 -0.070250 -0.208611 -0.270083 0.170864 0.853093 -0.252936 -0.552617 -0.001220 -0.013548 -0.039241 -0.132519 -0.443111 -0.273604 1.332055 -0.612720 -0.533556 0.643386 -0.001616 -0.011933 -0.050551 -0.107857 -0.841401 0.983787 0.375059 -1.330209 1.316905 -0.776108 Er f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Er ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 137.9575000 49.6732000 22.2754000 10.2123000 4.6589000 2.0551000 0.8406000 0.2996000 0.005218 0.048047 0.163634 0.289483 0.353742 0.310949 0.196142 0.073926 -0.005055 -0.046152 -0.159892 -0.267947 -0.215862 0.147618 0.500558 0.429430 0.007481 0.067732 0.240976 0.337657 -0.033585 -0.681763 -0.031066 0.700275 0.007944 0.085888 0.278129 0.401277 -0.776995 -0.212230 1.053807 -0.811965 Er g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Er ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 22.2754000 10.2123000 4.6589000 2.0551000 0.8406000 0.2996000 0.051564 0.150949 0.317504 0.466844 0.304079 0.044077 -0.137758 -0.327300 -0.469504 0.196841 0.551118 0.098915 -0.238601 -0.476964 0.126445 0.740730 -0.582448 -0.304513 ******* end ******* Tm ECP ECP28MWB : 28 5 3 36 Q=41., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 31.144122 845.510743 1 2 18.092353 258.585239 1 2 11.469159 80.729059 1 2 23.605544 -48.701266 1 2 27.329781 -33.395496 1 2 18.092353 13.708705 1 2 11.469159 0.845369 1 2 23.605544 0.414123 Tm s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Tm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 91965.7410000 13821.7180000 3143.9393000 882.0348000 261.8382000 55.3108000 39.5077000 19.6251000 4.8195000 2.3954000 0.8926000 0.3765000 0.0615000 0.0250000 0.000056 0.000420 0.002010 0.005931 0.009671 -0.193664 0.609633 -1.031775 0.997269 0.387338 0.016853 0.000470 -0.000463 -0.000525 -0.000040 -0.000304 -0.001413 -0.004390 -0.006351 0.072807 -0.252351 0.481759 -0.698680 -0.379556 0.748719 0.491284 0.158992 0.071074 0.000020 0.000151 0.000700 0.002183 0.003129 -0.033707 0.118268 -0.228423 0.340694 0.204538 -0.456792 -0.454371 0.756086 0.389260 -0.000052 -0.000397 -0.001831 -0.005763 -0.008061 0.068356 -0.253735 0.523514 -1.130069 0.155924 1.858392 -1.325822 -1.105944 1.337154 -0.000098 -0.000759 -0.003472 -0.011092 -0.014935 0.089266 -0.370585 0.839226 -2.509385 2.145946 0.910474 -1.984843 2.170951 -1.624640 -0.000208 -0.001768 -0.006947 -0.027767 -0.019280 -0.232510 0.101232 0.855805 -4.974875 7.559776 -6.223811 3.448885 -1.394666 0.804653 Tm p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Tm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3687.3299000 875.1093000 282.4068000 104.3190000 32.9474000 20.0536000 14.3240000 6.1425000 3.0429000 1.3438000 0.6140000 0.2649000 0.0800000 0.000282 0.002256 0.009962 0.024776 0.098164 -0.195278 0.003787 0.571205 0.471583 0.078428 -0.000439 0.002458 -0.000235 -0.000165 -0.001333 -0.005835 -0.014973 -0.055284 0.135364 -0.072744 -0.332520 -0.229115 0.303453 0.596035 0.288643 0.016983 0.000184 0.001503 0.006512 0.017012 0.061107 -0.163150 0.109081 0.409515 0.158971 -0.802037 -0.269368 0.660038 0.510734 -0.000292 -0.002436 -0.010338 -0.027950 -0.093435 0.279564 -0.240678 -0.715081 0.265711 1.235504 -0.900757 -0.595195 0.981399 -0.000513 -0.004435 -0.018130 -0.052012 -0.151680 0.548587 -0.633149 -1.356769 2.251028 -0.511057 -1.619937 1.892224 -0.863222 0.000692 0.004621 0.025348 0.047531 0.383555 -1.784959 2.497560 -0.183434 -2.624171 4.570587 -4.406719 2.454051 -0.720119 Tm d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Tm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 462.7563000 140.2688000 54.0389000 22.9937000 9.1744000 4.4985000 2.1434000 0.9195000 0.3131000 0.0934000 0.001590 0.012892 0.051416 0.112703 0.294791 0.446368 0.267086 0.050824 0.000656 0.000379 -0.000510 -0.004183 -0.016639 -0.036972 -0.104628 -0.120128 -0.000456 0.318003 0.535063 0.377746 -0.000989 -0.008719 -0.031928 -0.079401 -0.222675 -0.262888 0.221746 0.822961 -0.291213 -0.529196 -0.001445 -0.015245 -0.045055 -0.148258 -0.486235 -0.155063 1.307080 -0.720303 -0.432401 0.612528 -0.001730 -0.013301 -0.052389 -0.126258 -0.836317 1.151057 0.097739 -1.156560 1.281986 -0.797305 Tm f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Tm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 139.4592000 50.4688000 22.6469000 10.3467000 4.7136000 2.0773000 0.8490000 0.3023000 0.005980 0.053736 0.172387 0.295552 0.352438 0.304018 0.190007 0.071323 -0.005921 -0.052808 -0.172114 -0.275640 -0.198271 0.175822 0.497650 0.410276 0.008584 0.076208 0.254116 0.333075 -0.090021 -0.671351 0.025021 0.680810 0.009424 0.095356 0.299585 0.358586 -0.838679 -0.075502 0.977250 -0.806463 Tm g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Tm ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 22.6469000 10.3467000 4.7136000 2.0773000 0.8490000 0.3023000 0.059965 0.168244 0.342947 0.468991 0.286966 0.040144 -0.158093 -0.357961 -0.459626 0.259323 0.549221 0.093030 -0.282040 -0.499691 0.232848 0.703874 -0.638924 -0.278522 ******* end ******* Yb ECP ECP28MWB : 28 5 3 36 Q=42., MEFIT, WB, Ref. [1] 1 2 1.000000 0.000000 1 2 32.424484 891.013777 1 2 18.656232 264.036953 1 2 10.490222 73.923919 1 2 20.774183 -39.592173 1 2 28.431028 -34.638638 1 2 18.656232 13.333264 1 2 10.490222 0.736608 1 2 20.774183 0.357904 Yb s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Yb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 91972.9030000 13787.3710000 3123.6135000 871.4754000 250.4630000 58.2827000 41.6305000 20.2164000 4.9972000 2.4822000 0.9179000 0.3853000 0.0614000 0.0250000 0.000051 0.000386 0.001844 0.005356 0.008859 -0.200755 0.602380 -1.020969 0.995424 0.391580 0.016476 -0.000446 -0.000115 -0.000345 -0.000035 -0.000269 -0.001242 -0.003832 -0.005405 0.078573 -0.254890 0.485387 -0.708994 -0.384720 0.764059 0.508436 0.130933 0.052982 0.000015 0.000119 0.000547 0.001700 0.002354 -0.032475 0.106647 -0.205768 0.308586 0.190373 -0.429078 -0.424241 0.773692 0.374879 -0.000050 -0.000393 -0.001780 -0.005685 -0.007271 0.075272 -0.268556 0.567833 -1.266008 0.232899 2.007298 -1.542458 -0.879120 1.173363 -0.000084 -0.000661 -0.002983 -0.009603 -0.011950 0.096736 -0.370587 0.848838 -2.661401 2.506550 0.403540 -1.637430 2.159919 -1.691783 -0.000164 -0.001459 -0.005357 -0.023291 -0.008252 -0.232793 0.119197 0.821949 -4.846021 7.356147 -6.100045 3.437024 -1.492778 0.903471 Yb p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Yb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 3731.9621000 888.0224000 287.9351000 107.1471000 35.3252000 19.8028000 14.1449000 6.2844000 3.1145000 1.3827000 0.6273000 0.2703000 0.0800000 0.000332 0.002630 0.011444 0.027785 0.088928 -0.202492 0.040453 0.577881 0.455323 0.073305 -0.001282 0.001594 -0.000236 -0.000199 -0.001599 -0.006861 -0.017342 -0.049681 0.135716 -0.095832 -0.336172 -0.210122 0.322875 0.589652 0.276266 0.014981 0.000222 0.001815 0.007648 0.019922 0.053154 -0.158664 0.137401 0.408096 0.087045 -0.740837 -0.240055 0.603903 0.554293 -0.000372 -0.003087 -0.012855 -0.034238 -0.086873 0.292742 -0.311161 -0.725714 0.345438 1.238025 -1.005022 -0.478580 0.907785 -0.000596 -0.005120 -0.020486 -0.058125 -0.124670 0.517248 -0.714466 -1.239193 2.378797 -0.894464 -1.284922 1.757806 -0.836998 -0.000789 -0.005505 -0.028096 -0.056335 -0.284654 1.571456 -2.544463 0.654429 2.112382 -4.229242 4.267236 -2.457791 0.741189 Yb d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Yb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 469.7606000 142.6128000 55.1267000 23.4415000 9.4951000 4.5792000 2.1646000 0.9238000 0.3107000 0.0914000 0.001984 0.016013 0.063153 0.137800 0.285498 0.438309 0.266256 0.052153 0.000713 0.000384 -0.000699 -0.005648 -0.022452 -0.048810 -0.111163 -0.126466 0.019718 0.344631 0.524545 0.357465 -0.001276 -0.010934 -0.040554 -0.097016 -0.223895 -0.263924 0.291174 0.768058 -0.344197 -0.502967 -0.001867 -0.017707 -0.057673 -0.165658 -0.486710 -0.053535 1.260661 -0.818127 -0.339101 0.587050 -0.002074 -0.015250 -0.062717 -0.140799 -0.773968 1.213836 -0.096779 -1.000642 1.236777 -0.812367 Yb f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Yb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 142.0293000 51.0862000 22.8741000 10.5025000 4.7872000 2.1088000 0.8609000 0.3060000 0.005957 0.053180 0.178076 0.300600 0.350342 0.297764 0.188153 0.073278 -0.006919 -0.061411 -0.209551 -0.317706 -0.176046 0.267158 0.500503 0.298717 0.007761 0.069674 0.242106 0.304367 -0.159669 -0.662576 0.173811 0.674477 0.009217 0.092048 0.306778 0.323257 -0.845264 -0.001500 0.936532 -0.838250 Yb g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Yb ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 22.8741000 10.5025000 4.7872000 2.1088000 0.8609000 0.3060000 0.064283 0.174006 0.343478 0.430801 0.234756 0.029240 -0.158664 -0.345466 -0.402640 0.304054 0.491460 0.084812 0.268000 0.439807 -0.244728 -0.602424 0.565323 0.321787 ******* end ******* Lu ECP ECP28MWB : 28 5 3 36 Q=43., MEFIT, WB, Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 1 2 1.000000 0.000000 1 2 35.162097 989.995584 1 2 19.464402 278.865652 1 2 10.006865 71.009178 1 2 23.517932 -47.405890 1 2 29.412238 -35.557146 1 2 19.464402 14.966673 1 2 10.006865 0.697117 1 2 23.517932 0.431491 Lu s ECP28ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Lu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 95169.7670000 15488.4030000 3776.2335000 1079.0501000 268.9538000 63.4679000 45.1332000 21.4568000 5.3483000 2.6778000 1.0287000 0.4408000 0.0791000 0.0313000 0.000022 0.000145 0.000651 0.002038 0.005127 -0.202379 0.592616 -1.016453 0.989712 0.400082 0.017243 -0.001419 0.000362 -0.000158 -0.000012 -0.000083 -0.000343 -0.001221 -0.002360 0.082199 -0.256296 0.491879 -0.712316 -0.413179 0.739523 0.553688 0.110977 0.061685 0.000005 0.000036 0.000145 0.000524 0.000983 -0.033849 0.106381 -0.206582 0.308886 0.200293 -0.409919 -0.468438 0.676554 0.494623 -0.000020 -0.000154 -0.000563 -0.002340 -0.003125 0.097762 -0.342057 0.751760 -1.811500 0.599952 2.394264 -2.095553 -0.258824 0.668653 -0.000027 -0.000220 -0.000723 -0.003463 -0.003000 0.078996 -0.343110 0.900759 -3.349853 4.039477 -1.408991 -0.616433 2.042142 -1.670683 0.000034 0.000469 0.000466 0.008619 -0.010799 0.271094 -0.226765 -0.678921 4.589743 -7.333831 6.545822 -3.972164 2.060367 -1.278125 Lu p ECP28ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Lu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 4043.9748000 958.8771000 309.1220000 114.2203000 37.1091000 20.4579000 14.5932000 6.527500 3.2448000 1.4504000 0.6635000 0.2858000 0.080000 0.000294 0.002353 0.010441 0.025828 0.085047 -0.200371 0.032348 0.575545 0.461859 0.076264 -0.002165 0.001216 -0.000243 -0.000174 -0.001423 -0.006204 -0.016026 -0.047096 0.133071 -0.088332 -0.335899 -0.221937 0.314304 0.596491 0.281246 0.014848 0.000182 0.001527 0.006481 0.017478 0.046349 -0.141427 0.113756 0.393729 0.084106 -0.642974 -0.346917 0.632439 0.578459 -0.000349 -0.002924 -0.012424 -0.033602 -0.089736 0.322458 -0.339512 -0.763497 0.327147 1.362107 -1.116513 -0.388482 0.825876 -0.000525 -0.004598 -0.018571 -0.054212 -0.119177 0.534460 -0.733029 -1.269252 2.454275 -0.989914 -1.201258 1.688880 -0.814236 -0.000711 -0.004932 -0.026054 -0.052265 -0.279958 1.660934 -2.710377 0.760748 2.073736 -4.241204 4.250968 -2.396325 0.716022 Lu d ECP28ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Lu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 484.5275000 146.6655000 56.3779000 23.6711000 9.4401000 4.3712000 1.9580000 0.7272000 0.2460000 0.0744000 0.002286 0.018629 0.074088 0.161554 0.308091 0.448334 0.235783 0.029100 -0.001482 0.000544 -0.000685 -0.005676 -0.022428 -0.049609 -0.098129 -0.111318 0.073033 0.352482 0.497123 0.356415 -0.001461 -0.013098 -0.047374 -0.118639 -0.227370 -0.285693 0.538251 0.616148 -0.436362 -0.379750 -0.002250 -0.018976 -0.071159 -0.177465 -0.539531 0.242041 0.992361 -1.000254 0.005433 0.450977 -0.002216 -0.016787 -0.068264 -0.166309 -0.717041 1.457417 -0.770021 -0.367010 1.043841 -0.862494 Lu f ECP28ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for lu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 175.1559000 62.8909000 28.3624000 13.2478000 6.1440000 2.7623000 1.1574000 0.4244000 0.004102 0.039086 0.147044 0.271092 0.345665 0.320481 0.215883 0.090492 -0.005056 -0.048117 -0.183881 -0.319745 -0.237984 0.189599 0.521599 0.319574 0.005479 0.051376 0.204826 0.318298 -0.026625 -0.697476 0.030472 0.753164 0.006440 0.070027 0.259622 0.407489 -0.654290 -0.408494 1.203524 -0.881708 Lu g ECP28ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Lu ECP28MWB; Xiaoyan Cao, Michael Dolg, J. Chem. Phys. 115 (2001) 7348 28.3624000 13.2478000 6.1440000 2.7623000 1.1574000 0.4244000 0.047905 0.150128 0.322911 0.444494 0.308039 0.054563 -0.116035 -0.300277 -0.454607 0.109241 0.586705 0.173357 0.195795 0.430895 0.048337 -0.762096 0.333122 0.534100 ******* end *******