* Date: Sun Feb 15 13:18:01 CET 2004 ****************************************************************************** * * * Contents of this file: * * * * (14s13p10d8f6g)/[10s9p5d4f3g] segmented contracted valence basis sets * * for energy-consistent ab initio scalar-relativistic small-core actinide * * (Ac - Lr) pseudopotentials (60 core electrons = 1s2 ... 4f10) * * authors: Xiaoyan Cao, Michael Dolg * * * * The segmented contraction has been derived from previously published * * generalized contracted (14s13p10d8f6g)/[6s6p5d4f3g] ANO valence basis * * sets * * * * References: * * segmented contracted valence basis sets: * * X. Cao, M. Dolg, J. Molec. Struct. (THEOCHEM) 673 (2004) 203 - 209. * * * * scalar-relativistic potentials for Ac to No from: (Ref. 21) * * W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100 (1994) 7535 * * scalar-relativistic potential for Lr from: * * X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487 * * underlying generalized contracted ANO valence basis sets from: * * X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487 * * * ****************************************************************************** * * * How to read this file: * * * * The following pseudopotentials and basis sets are given in the format used * * in the MOLPRO (version 2000.1) library files. * * * * The pseudopotential keyword ECP60MWB denotes that 60 core electrons, i.e., * * 1s2 - 4f14, 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. Scalar-relativistic Wood-Boring * * all-electron calculations have been chosen to generate the reference data. * * * * For each pseudopotential, the keyword is immediately followed by four * * 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 angular 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. * * * * In order to get, e.g., the Ac pseudopotential and the standard basis set * * the input of MOLPRO should read: * * * * A1,Ac; * * ECP,1,ECP60MWB; * * SPDFG,1,ECP60SEG;C; * * * * For further details please see the MOLPRO manual, e.g., on * * http://www.tc.bham.ac.uk/molpro/ * * * ****************************************************************************** * * * open 'problem': coefficent of second s function in Fm basis is too small * * (in the MOLPRO output) and 0.0 is listed below * * fixed, M.D., 2004 * * * ****************************************************************************** * * * => Use with care und under your own risk ! * * Xiaoyan Cao, Michael Dolg * * January 2004 * * * ****************************************************************************** Ac ECP ECP60MWB : 60 5 0 24 Q=29., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 14.65187951 476.14692192 1 2 9.18034600 185.89552068 1 2 9.52316367 204.17603473 1 2 7.59420962 100.81825474 1 2 11.02773233 -51.61524181 Ac s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Ac ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 6239.9726000 942.9727000 171.2889000 96.9393000 55.0917000 31.5214000 18.5420000 8.9774000 2.4399000 1.3030000 0.5498000 0.2652000 0.0741000 0.0358000 0.000094 0.000568 0.003986 1.0 0.052924 -0.241313 0.700684 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Ac p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 1448.6701000 310.9043000 67.6996000 38.7686000 21.8558000 12.5018000 7.0876000 3.2941000 1.5825000 0.6074000 0.2735000 0.0981000 0.0295000 0.000078 0.000763 0.008027 -0.016527 0.048354 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Ac d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 82.8766000 25.4145000 7.4862000 4.4036000 2.2825000 1.3093000 0.7266000 0.3560000 0.1389000 0.0482000 -0.000296 0.007473 -0.191635 0.264379 0.458832 0.336960 1.0 1.0 1.0 1.0 Ac f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 66.2191000 10.2403000 2.0784000 0.5811000 0.1260000 0.0274000 0.0094000 0.0039000 0.000003 0.000255 0.017160 0.030418 0.041647 1.0 1.0 1.0 Ac g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Ac ECP68MWB;Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 66.2191000 10.2403000 2.0784000 0.5811000 0.1260000 0.0274000 0.000119 0.000408 0.076126 0.931528 1.0 1.0 ******* end ******* Th ECP ECP60MWB : 60 5 0 24 Q=30., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 14.77642413 455.05596763 1 2 9.08318434 177.69179070 1 2 9.65385771 197.23270511 1 2 7.38076589 82.90872723 1 2 11.60902462 -55.12641906 Th s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 12059.3850000 1804.8683000 343.6386600 93.6970580 54.6449460 31.9081480 18.6141930 9.3960940 2.5745050 1.3850100 0.5516260 0.2538890 0.0556970 0.0228960 0.000195 0.001577 0.005956 1.0 0.040305 -0.215033 0.706484 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Th p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2892.2961000 641.4299000 220.2668600 80.4092960 23.9598100 13.9962800 8.1675990 3.5494310 1.7586970 0.6480260 0.2835080 0.0992710 0.0298450 0.000039 0.000362 0.001338 0.005257 0.003058 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Th d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 448.4346700 150.8962600 59.7091610 17.0286560 9.9198280 3.2812650 1.5927460 0.7041920 0.2547970 0.0827760 -0.000007 0.000219 -0.000113 0.028374 -0.129626 0.453420 1.0 1.0 1.0 1.0 Th f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 84.5709310 24.4723760 11.2617710 3.4474940 1.5391530 0.6468680 0.2484750 0.0812470 0.000157 0.001710 -0.001029 0.168891 0.342439 1.0 1.0 1.0 Th g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 84.5709310 24.4723760 11.2617710 3.4474940 1.5391530 0.6468680 0.000233 0.000016 0.014242 0.034212 1.0 1.0 ******* end ******* Pa ECP ECP60MWB : 60 5 0 24 Q=31., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 15.26917367 475.47573283 1 2 9.95773699 207.66485962 1 2 8.94314126 156.67411988 1 2 7.01046662 67.98223685 1 2 12.20105601 -57.63059989 Pa s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 12047.3760000 1811.6841000 347.7010400 98.6780100 57.5073760 33.5026010 19.5544510 9.7164210 2.6920960 1.4538470 0.5743520 0.2634680 0.0565570 0.0231690 0.000345 0.002742 0.010053 1.0 0.051528 -0.236924 0.719048 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Pa p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2903.3676000 644.8635600 220.2589600 80.2764010 24.0802110 14.0775800 8.2658460 3.5948000 1.7531110 0.6577670 0.2846390 0.1005430 0.0301900 0.000035 0.000205 0.001251 0.002457 0.011190 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Pa d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 448.1499100 154.4614500 60.9253770 17.0320910 10.0188770 3.4091930 1.6702130 0.7410950 0.2613930 0.0828110 0.000026 0.000228 0.000904 0.025647 -0.105751 0.447432 1.0 1.0 1.0 1.0 Pa f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 87.9913270 28.3401950 12.4409940 3.9572960 1.8759440 0.8275890 0.3327480 0.1146850 0.000226 0.002323 0.004585 0.156961 0.344977 1.0 1.0 1.0 Pa g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 87.9913270 28.3401950 12.4409940 3.9572960 1.8759440 0.8275890 0.000282 0.002212 0.024241 0.116680 1.0 1.0 ******* end ******* U ECP ECP60MWB : 60 5 0 24 Q=32., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 16.41403869 536.51662778 1 2 9.06055606 169.54492465 1 2 8.83183198 142.61559837 1 2 7.01851629 60.39307602 1 2 12.80408844 -60.12998958 U s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 12098.0820000 1833.7573000 351.6863200 104.3142600 60.9058220 35.5150860 20.8912270 10.1846470 2.8518510 1.5316160 0.6162030 0.2794940 0.0572530 0.0234430 0.000102 0.000771 0.002969 1.0 0.049868 -0.245313 0.723847 1.0 1.0 1.0 1.0 1.0 1.0 1.0 U p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2906.8451000 694.4005300 224.6347900 80.5205260 24.0802110 14.0775800 8.2658460 3.4236070 1.7084170 0.6550460 0.2837550 0.1018140 0.0305350 0.000088 0.000732 0.003414 0.011099 0.025216 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 U d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 449.0195300 156.3569500 60.2424390 17.7723170 10.4543040 3.5834330 1.7637240 0.7840300 0.2761270 0.0869800 0.000050 0.000322 0.001777 0.025385 -0.089378 0.444799 1.0 1.0 1.0 1.0 U f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 105.2879300 35.1011810 14.5641380 4.6518850 2.2559730 1.0102740 0.4116800 0.1441200 0.000228 0.002308 0.009253 0.136949 0.339801 1.0 1.0 1.0 U g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 105.2879300 35.1011810 14.5641380 4.6518850 2.2559730 1.0102740 0.000137 0.001831 0.019940 0.110758 1.0 1.0 ******* end ******* Np ECP ECP60MWB : 60 5 0 24 Q=33., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 16.77194770 541.53853851 1 2 9.78355277 191.08457137 1 2 9.03422660 146.40258923 1 2 7.12184827 60.39433314 1 2 13.41832253 -62.62618508 Np s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 12608.7120000 1860.7357000 362.9014700 109.2067200 63.7434260 37.2488640 21.6917530 10.5354930 2.9743190 1.5975970 0.6358520 0.2881220 0.0590980 0.0240410 0.000283 0.002197 0.007792 1.0 0.060657 -0.256338 0.728259 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Np p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2910.4057000 702.6976100 225.0786100 81.0763820 25.4817050 14.9892380 8.7634560 3.6275340 1.8062750 0.6853270 0.2939420 0.1030860 0.0308800 0.000074 0.000571 0.002833 0.007889 0.016924 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Np d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 466.3282000 160.0231800 60.9150000 18.4003070 10.8237100 3.7149000 1.8343810 0.8178830 0.2716130 0.0835950 0.000053 0.000378 0.001967 0.026101 -0.088883 0.450510 1.0 1.0 1.0 1.0 Np f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 110.5329600 36.9281390 15.1558070 4.9877490 2.4414710 1.1048580 0.4554700 0.1617190 0.000259 0.002616 0.011226 0.135563 0.343223 1.0 1.0 1.0 Np g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 110.5329600 36.9281390 15.1558070 4.9877490 2.4414710 1.1048500 0.000164 0.002792 0.027455 0.145211 1.0 1.0 ******* end ******* Pu ECP ECP60MWB : 60 5 0 24 Q=34., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 18.55968916 662.75624198 1 2 9.47351697 179.41528979 1 2 9.03069065 139.70591217 1 2 7.13879779 56.04590914 1 2 14.04399655 -65.12121611 Pu s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 13367.5230000 1955.3222000 387.2387800 115.7611200 67.5863080 39.4881940 23.0278890 11.2765540 3.1057620 1.6316460 0.6819060 0.3052620 0.0609050 0.0246800 0.000034 0.000226 0.001091 1.0 0.055099 -0.268818 0.782460 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Pu p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2964.6281000 704.3909300 226.8424300 81.9634700 25.4817050 14.9892380 8.7634560 3.6451710 1.8204090 0.6954460 0.2972810 0.1043570 0.0312250 0.000129 0.001073 0.004934 0.014875 0.029639 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Pu d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 475.6223800 160.5201000 60.9145150 19.4372680 10.0185970 4.0349700 1.9648430 0.8647010 0.2755530 0.0833630 0.000097 0.000403 0.003340 0.019265 -0.082576 0.435317 1.0 1.0 1.0 1.0 Pu f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 108.3220800 36.6006770 14.9386250 5.3682640 2.6257520 1.1974600 0.4990010 0.1797190 0.000384 0.003723 0.016442 0.140114 0.349263 1.0 1.0 1.0 Pu g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 108.3220800 36.6006770 14.9386250 5.3682640 2.6257520 1.1974600 0.000124 0.005173 0.034372 0.169138 1.0 1.0 ******* end ******* Am ECP ECP60MWB : 60 5 0 24 Q=35., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 19.13009648 672.42690848 1 2 9.55914207 180.98363004 1 2 9.16126617 139.03756389 1 2 7.03575463 51.27355314 1 2 14.68133289 -67.61694208 Am s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 14084.9880000 2046.0599000 429.7082900 118.2852400 68.9603430 40.3868660 23.5354640 11.8054890 3.2750700 1.7486870 0.7133150 0.3186590 0.0626800 0.0253000 0.000051 0.000352 0.001329 1.0 0.048888 -0.258379 0.799159 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Am p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 3013.9867000 707.5494600 225.1384400 81.2568110 25.7390950 15.0434860 8.7825570 3.8113000 1.8941590 0.7249960 0.3068650 0.1056290 0.0315700 0.000171 0.001442 0.006705 0.019212 0.037645 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Am d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 484.3387700 149.1364600 62.2431320 23.5886520 10.0544880 4.2667540 2.1143870 0.9358470 0.2794940 0.0831310 0.000103 0.000762 0.002951 0.016120 -0.072397 0.416178 1.0 1.0 1.0 1.0 Am f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 127.6836500 43.6865510 17.6537490 6.6009260 3.1971760 1.4594050 0.6076560 0.2178980 0.000350 0.003511 0.018352 0.104824 0.330143 1.0 1.0 1.0 Am g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 127.6836500 43.6865510 17.6537490 6.6009260 3.1971760 1.4594050 -0.000026 0.005016 0.030211 0.166814 1.0 1.0 ******* end ******* Cm ECP ECP60MWB : 60 5 0 24 Q=36., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 19.25034634 648.91058192 1 2 9.74566041 185.64663794 1 2 9.26702314 137.84026176 1 2 7.06371412 48.18099636 1 2 15.33052565 -70.11497550 Cm s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 15875.7810000 2422.7108000 430.4777800 121.9435500 68.9603430 40.1815330 23.4628940 12.3842390 3.3535350 1.7823970 0.7222650 0.3230380 0.0641790 0.0257510 0.000169 0.001411 0.005399 1.0 0.045967 -0.253633 0.850650 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Cm p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 2986.9197000 707.8285800 227.2795300 82.4590520 26.0991980 15.2725750 8.9208950 3.8895310 1.9259890 0.7373660 0.3108520 0.1069430 0.0319150 0.000214 0.001763 0.008039 0.022429 0.044518 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Cm d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 520.6816800 169.8134500 64.1176690 22.1469770 10.3454390 4.3757690 2.1346170 0.9412550 0.2834340 0.0828990 0.000121 0.000670 0.004544 0.019298 -0.067833 0.436289 1.0 1.0 1.0 1.0 Cm f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 126.6915900 43.0139670 17.3556050 6.7439870 3.2418500 1.4799020 0.6179640 0.2229580 0.000491 0.004920 0.024924 0.125625 0.348198 1.0 1.0 1.0 Cm g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 126.6915900 43.0139670 17.3556050 6.7439870 3.2418500 1.4799020 -0.000006 0.006380 0.035698 0.172858 1.0 1.0 ******* end ******* Bk ECP ECP60MWB : 60 5 0 24 Q=37., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 20.28537610 696.47512220 1 2 9.86839647 188.76026572 1 2 8.91655740 124.93583585 1 2 7.02500314 45.21650778 1 2 15.99180528 -72.61718880 Bk s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 16551.2350000 2509.6207000 465.9471000 125.4457900 73.0715540 42.7568240 24.9217020 12.8738010 3.5134310 1.8452000 0.7587790 0.3373950 0.0664490 0.0265050 0.000119 0.000947 0.003575 1.0 0.048426 -0.258695 0.832583 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Bk p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 3521.8716000 810.4576700 248.2942700 86.1076190 26.9015480 15.4268430 9.0334180 4.0075550 1.9842380 0.7629580 0.3201100 0.1081710 0.0322600 0.000212 0.001887 0.009590 0.027990 0.052244 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Bk d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 531.1367700 163.9052300 63.7407590 24.9310090 10.4605640 4.4624290 2.2222800 0.9942550 0.2873750 0.0826670 0.000163 0.001322 0.005995 0.022530 -0.037824 0.426371 1.0 1.0 1.0 1.0 Bk f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 141.2183700 48.1601420 19.4533570 7.8047790 3.6637200 1.6650340 0.6911300 0.2468340 0.000487 0.004978 0.026502 0.112547 0.339334 1.0 1.0 1.0 Bk g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 141.2183700 48.1601420 19.4533570 7.8047790 3.6637200 1.6650340 -0.000078 0.006014 0.031501 0.160843 1.0 1.0 ******* end ******* Cf ECP ECP60MWB : 60 5 0 24 Q=38., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 22.27163201 823.74657643 1 2 8.80079915 173.07043952 1 2 9.31115746 125.56875116 1 2 6.62957784 34.95259623 1 2 16.66536973 -75.12525493 Cf s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 16647.3720000 2623.8964000 496.0410000 134.8879500 78.5715630 45.9577740 26.9969990 13.7039830 3.6349960 1.8714810 0.7943540 0.3493620 0.0681970 0.0271200 0.000029 0.000192 0.000957 1.0 0.055859 -0.289830 0.860824 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Cf p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 3773.8155000 886.0424100 282.2816800 104.5759900 41.7063820 18.0070660 7.4848340 4.3771120 2.0338360 0.7870870 0.3257720 0.1094430 0.0326050 0.000424 0.003635 0.017387 0.049940 0.064607 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Cf d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 565.2815300 171.5036300 65.7630400 25.8724960 11.6681370 4.6708790 2.3152550 1.0328710 0.2913150 0.0824350 0.000178 0.001515 0.006946 0.024877 -0.026533 0.429804 1.0 1.0 1.0 1.0 Cf f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 134.7479100 46.6621840 19.3047410 8.2324870 3.8263470 1.7396960 0.7240030 0.2597090 0.000842 0.008060 0.039767 0.137487 0.346470 1.0 1.0 1.0 Cf g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 134.7479100 46.6621840 19.3047410 8.2324870 3.8263470 1.7396960 -0.000093 0.007937 0.034048 0.162010 1.0 1.0 ******* end ******* Es ECP ECP60MWB : 60 5 0 24 Q=39., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 25.23943442 1109.05253371 1 2 8.57450440 175.31877724 1 2 9.45460730 124.58681414 1 2 6.27339051 29.55192708 1 2 17.35145618 -77.64107478 Es s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 17331.3430000 2753.3231000 505.8595000 149.8755000 87.3017370 50.9046260 29.7499720 14.3504750 3.8100590 1.9062010 0.8487770 0.3674420 0.0708600 0.0280620 0.000007 0.000006 0.000467 1.0 0.070653 -0.333329 0.882161 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Es p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 3873.6117000 912.4062200 291.6587600 108.1173300 42.5699880 16.4589790 7.6589710 4.4683680 2.0621960 0.8045150 0.3308840 0.1107140 0.0329500 0.000520 0.004428 0.021062 0.060375 0.080643 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Es d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 594.6220800 179.5622300 68.0299360 26.5840670 12.2977470 4.8055740 2.3654940 1.0554950 0.2952560 0.0822030 0.000201 0.001690 0.008194 0.027493 -0.016741 0.435888 1.0 1.0 1.0 1.0 Es f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 133.9653200 46.5171110 19.3975880 8.4730600 3.9173310 1.7821200 0.7444750 0.2688460 0.001159 0.010871 0.051539 0.158273 0.353304 1.0 1.0 1.0 Es g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 133.9653200 46.5171110 19.3975880 8.4730600 3.9173310 1.7821200 -0.000050 0.008804 0.036551 0.159295 1.0 1.0 ******* end ******* Fm ECP ECP60MWB : 60 5 0 24 Q=40., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.49971356 1201.22279983 1 2 8.45509135 179.58021904 1 2 9.52611052 122.51530386 1 2 6.48364925 29.49963960 1 2 18.05016051 -80.16520155 Fm s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 18163.6760000 2828.3105000 507.7169800 156.0715400 90.9109000 53.1742710 30.9912370 14.9129460 3.9595710 1.9909890 0.8858150 0.3812720 0.0736300 0.0290210 0.000597 -0.000020 0.048655 1.0 0.074189 -0.341937 0.893390 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Fm p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 4083.6123000 965.8895300 309.6521400 114.7864900 44.8618560 15.6818090 8.1398770 4.7422950 2.1558220 0.8493500 0.3433290 0.1119290 0.0332950 0.000567 0.004799 0.022810 0.066360 0.091087 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Fm d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 617.5523800 186.9419900 70.5496470 28.2604220 12.8268930 5.0009440 2.4607610 1.1022180 0.2991960 0.0819710 0.000222 0.002024 0.009223 0.030408 -0.004981 0.429051 1.0 1.0 1.0 1.0 Fm f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 137.3555800 47.8495210 20.0653780 8.8417860 4.1072480 1.8742520 0.7853210 0.2844250 0.001276 0.011742 0.054576 0.163853 0.354508 1.0 1.0 1.0 Fm g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 137.3555800 47.8495210 20.0653780 8.8417860 4.1072480 1.8742520 -0.000021 0.008406 0.034854 0.146948 1.0 1.0 ******* end ******* Md ECP ECP60MWB : 60 5 0 24 Q=41., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.25702941 1099.41031834 1 2 9.14467744 192.25142777 1 2 9.76984978 129.19158391 1 2 6.96753140 34.32932133 1 2 18.76179172 -82.70015285 Md s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 19611.0120000 2828.3105000 515.0879900 157.6440400 91.8291920 53.7409150 31.2846000 15.3172650 4.1363810 2.0975140 0.9035760 0.3907860 0.0748900 0.0293690 0.000010 0.000040 0.000577 1.0 0.068208 -0.321860 0.881711 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Md p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 4147.5155000 979.3568100 313.8564000 116.6449600 45.9987830 17.6471890 8.1398770 4.7431990 2.1836480 0.8453780 0.3451410 0.1132570 0.0336450 0.000558 0.004715 0.022177 0.062709 0.081714 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Md d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 606.2289600 185.6486500 72.5473790 29.0092230 12.3409130 5.0625740 2.4909050 1.1147030 0.3037000 0.0817390 0.000259 0.002071 0.009270 0.030078 -0.006221 0.443106 1.0 1.0 1.0 1.0 Md f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 140.7004900 48.8912410 20.4074440 8.8990700 4.1615970 1.9022500 0.7980170 0.2894390 0.001287 0.011791 0.054223 0.166650 0.361090 1.0 1.0 1.0 Md g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 140.7004900 48.8912410 20.4074440 8.8990700 4.1615970 1.9022500 0.000041 0.011671 0.051352 0.204347 1.0 1.0 ******* end ******* No ECP ECP60MWB : 60 5 0 24 Q=42., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.78877434 1099.41255114 1 2 9.67194189 203.31904971 1 2 9.65954537 127.62744557 1 2 6.60473647 31.66186279 1 2 19.48652544 -85.24736741 No s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 20317.6020000 2843.5753000 585.2935900 162.4986900 94.6570720 55.3136870 32.2807780 15.7349870 4.3263960 2.2237610 0.9353960 0.4040610 0.0767950 0.0299870 0.000014 0.000059 0.000570 1.0 0.066683 -0.318129 0.871104 1.0 1.0 1.0 1.0 1.0 1.0 1.0 No p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 4217.4053000 998.5315900 320.8273800 119.6254900 47.3312430 18.9004990 8.3485920 4.8751160 2.2388600 0.8594940 0.3488600 0.1145290 0.0339850 0.000562 0.004716 0.021917 0.060825 0.076992 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 No d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 632.0310200 193.1880200 74.2240480 29.7749120 12.4671200 5.0628600 2.4813100 1.1123690 0.3070780 0.0815070 0.000287 0.002402 0.010889 0.034014 0.006614 0.452801 1.0 1.0 1.0 1.0 No f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 143.5125300 49.9973740 20.9864040 9.2706100 4.2972670 1.9639700 0.8250730 0.2999390 0.001538 0.013942 0.062428 0.175745 0.360206 1.0 1.0 1.0 No g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 143.5125300 49.9973740 20.9864040 9.2706100 4.2972670 1.9639700 0.000101 0.013119 0.057311 0.214754 1.0 1.0 ******* end ******* Lr ECP ECP60MWB : 60 5 0 24 Q=43., MEFIT, WB, Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 1 2 1.00000000 0.00000000 1 2 26.29392783 1010.35204266 1 2 11.11535047 228.20549149 1 2 11.56320715 178.32498818 1 2 7.92353804 48.14926090 1 2 20.22453342 -87.80798252 Lr s ECP60SEG : 14 10 1.3 4.4 5.7 8.8 9.9 10.10 11.11 12.12 13.13 14.14 (14s)/[10s] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 21479.8290000 2867.2390000 589.5939400 155.1926600 90.3864550 53.1685030 31.2755900 16.4868630 4.4243630 2.2774990 0.9726080 0.4367290 0.0957310 0.0368400 0.000036 0.000270 0.000987 1.0 0.054344 -0.308713 0.968619 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Lr p ECP60SEG : 13 9 1.5 6.6 7.7 8.8 9.9 10.10 11.11 12.12 13.13 (13p)/[9p] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 4238.5059000 998.6870500 320.9324900 119.7057600 47.4444930 21.4402100 9.7782530 5.1272100 2.4451400 0.9106450 0.3745010 0.1158350 0.0343310 0.000422 0.003540 0.016109 0.043230 0.049831 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Lr d ECP60SEG : 10 5 1.6 7.7 8.8 9.9 10.10 (10d)/[5d] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 694.2293600 229.0277000 85.8693850 33.3148790 14.5941350 5.1541650 2.4305840 1.0353480 0.3098980 0.0808860 0.000100 0.001060 0.004097 0.020312 -0.044205 0.519052 1.0 1.0 1.0 1.0 Lr f ECP60SEG : 8 4 1.5 6.6 7.7 8.8 (8f)/[4f] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 133.9617600 46.7943130 19.6420100 8.4847070 4.1328250 1.9476120 0.8512390 0.3267800 0.001556 0.013155 0.054599 0.178864 0.369059 1.0 1.0 1.0 Lr g ECP60SEG : 6 3 1.4 5.5 6.6 (6g)/[3g] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, J. Molec. Struct. 673 (2004) 203 - 209. 133.9617600 46.7943130 19.6420100 8.4847070 4.1328250 1.9476120 0.000337 0.015360 0.066630 0.230802 1.0 1.0 ******* end *******