Copper Basis-Sets:
29 8 0 0 8 2.0 1.0 398000.0 0.000227 56670.0 0.001929 12010.0 0.01114 3139.0 0.05013 947.2 0.17031 327.68 0.3693 128.39 0.4030 53.63 0.1437 0 1 6 8.0 1.0 1022.0 -0.00487 0.00850 238.9 -0.0674 0.06063 80.00 -0.1242 0.2118 31.86 0.2466 0.3907 13.33 0.672 0.3964 4.442 0.289 0.261 0 1 4 8.0 1.0 54.7 0.0119 -0.0288 23.26 -0.146 -0.0741 9.92 -0.750 0.182 4.013 1.031 1.280 0 1 1 1.0 1.0 1.582 1.0 1.0 0 1 1 0.0 1.0 0.596 1.0 1.0 0 1 1 0.0 1.0 0.150 1.0 1.0 0 3 4 10.0 1.0 48.54 0.031 13.55 0.162 4.52 0.378 1.47 0.459 0 3 1 0.0 1.0 0.392 1.0 Doll K, Harrison NM, "Chlorine adsorption on the Cu(111) surface", Chemical Physics Letters 317, 282-289 (2000). Comment: metal case
29 14 0 0 6 2. 1. 76441.483694 .0014236548869 11477.790484 .010910644019 2611.4773990 .054139319495 737.33531101 .18863206957 240.02819227 .38341646126 82.721112667 .29645681555 0 0 3 2. 1. 160.07447183 -.11037499013 18.854087693 .64586203973 7.7438526664 .44511050812 0 0 2 2. 1. 13.678658833 -.22684755916 2.2583597115 .72397240174 0 0 1 1. 1. .92525661579 1.0000000000 0 0 1 0. 1. .41000000000 1.0000000000 0 0 1 0. 1. .18000000000 1.0000000000 0 2 3 6. 1. 2530.0174404 .0019142187743 600.09192696 .015800163021 194.09448024 .076268471159 0 2 3 6. 1. 73.686313161 .23880092118 30.458500032 .44974987602 13.130879763 .39361952224 0 2 1 0. 1. 5.5263086949 1.0000000000 0 2 1 0. 1. 2.1487388219 1.0000000000 0 2 1 0. 1. .76949744882 1.0000000000 0 3 3 10. 1. 51.443304983 .029319456167 14.404225180 .15699236141 4.8477556014 .37790966643 0 3 1 0. 1. 1.6194940205 1.0000000000 0 3 1 0. 1. .47641169909 1.0000000000 E. Ruiz, M. Llunell, P. Alemany, "Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets", J. Solid State Chem. 176, 400--411 (2003).
29 13 0 0 8 2. 1. 377518.79923 .22811766128E-03 56589.984311 .17688035931E-02 12878.711706 .91993460227E-02 3645.3752143 .37411016434E-01 1187.0072945 .12189873737 426.46421902 .28983900714 165.70660164 .41531872174 65.598942707 .21905799287 0 0 4 2. 1. 414.41265811 -.24682525053E-01 128.32056039 -.11716827406 20.622089750 .55301315941 8.7821226045 .52242718609 0 0 2 2. 1. 13.741372006 -.22736061821 2.2431246833 .71761210873 0 0 1 1. 1. .89370549079 1.0000000000 0 0 1 0. 1. .10836699534 1.0000000000 0 0 1 0. 1. .38806178058E-01 1.0000000000 0 2 6 6. 1. 2034.7596692 .23524822298E-02 481.90468106 .19134070751E-01 154.67482963 .90171105278E-01 57.740576969 .26063284735 23.099052811 .42093485770 9.3882478591 .24344615121 0 2 3 6. 1. 37.596171210 -.28991094530E-01 5.1240690810 .54919083831 2.0119996085 .93793330488 0 2 1 0. 1. .73860686002 1.0000000000 0 3 4 10. 1. 74.129460637 .14363216676E-01 21.359842587 .86628177096E-01 7.4995240537 .25631430541 2.7601394169 .40374062368 0 3 1 0. 1. .95362061236 .39427042447 0 3 1 0. 1. .28420862520 .23091146816 0 2 1 0. 1. polarization added to Cu_TZV .155065 1.000000 A. Schaefer, C, Huber, R. Alrichs, J. Chem. Phys. 100,,5829 (1994) See ftp://ftp.chemie.uni-karlsruhe.de/pub used in: V. Yu. Aristov, O. V. Molodtsova, V. V. Maslyuk, D. V. Vyalikh, V. M. Zhilin, Yu. A. Ossipyan, T. Bredow, I. Mertig, and M. Knupfer ``Electronic structure of the organic semiconductor copper phthalocyanine: Experiment and theory'' J. Chem. Phys. 128, Art. N. 034703, 2008
29 14 0 0 8 2.0 1.0 377518.79923 0.00022811766128 56589.984311 0.00176880359310 12878.711706 0.00919934602270 3645.3752143 0.03741101643400 1187.0072945 0.12189873737000 426.46421902 0.28983900714000 165.70660164 0.41531872174000 65.598942707 0.21905799287000 0 0 4 2.0 1.0 414.41265811 -0.02468252505300 128.32056039 -0.11716827406000 20.622089750 0.55301315941000 8.7821226045 0.52242718609000 0 0 2 2.0 1.0 13.741372006 -0.22736061821000 2.2431246833 0.71761210873000 0 0 1 1.0 1.0 0.8152953200 1.00000000000000 0 0 1 0.0 1.0 0.4076476600 1.00000000000000 0 0 1 0.0 1.0 0.1768011100 1.00000000000000 0 2 6 6.0 1.0 2034.7596692 0.00235248222980 481.90468106 0.01913407075100 154.67482963 0.09017110527800 57.740576969 0.26063284735000 23.099052811 0.42093485770000 9.3882478591 0.24344615121000 0 2 3 6.0 1.0 37.596171210 -0.02899109453000 5.1240690810 0.54919083831000 2.0119996085 0.93793330488000 0 2 1 0.0 1.0 1.4641814000 1.00000000000000 0 2 1 0.0 1.0 0.7320907000 1.00000000000000 0 3 4 10.0 1.0 74.129460637 0.01436321667600 21.359842587 0.08662817709600 7.4995240537 0.25631430541000 2.7601394169 0.40374062368000 0 3 1 0.0 1.0 1.4592938300 1.00000000000000 0 3 1 0.0 1.0 0.6355722500 1.00000000000000 0 4 1 0.0 1.0 2.2330000000 1.00000000000000 M. F. Peintinger, D. Vilela Oliveira, and T. Bredow "Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations", Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153
29 11 0 0 6 2 1 76381.348056 0.0014336079896 11468.777499 0.0109867498650 2609.4246495 0.0545136524650 736.75033098 0.1899012825800 239.82419958 0.3858195921100 82.656829252 0.2979060749800 0 0 3 2 1 160.13544196 -0.1114677856700 18.834177695 0.6534930103100 7.7176595741 0.4477053442100 0 0 3 2 1 13.710846717 -0.2287091112200 2.2349895670 0.7346442303100 0.8781836006 0.4327307087400 0 0 1 1 1 0.7389003700 1.0000000000000 0 0 1 0 1 0.1720064700 1.0000000000000 0 2 5 6 1 991.24075782 0.0093878498798 233.69376116 0.0702082824580 74.020930927 0.2732352222000 26.664967447 0.5358079272800 9.9192087478 0.3457579490600 0 2 3 6 1 5.1519553926 0.3422910808300 1.9638205828 0.5645659248400 0.7156009704 0.2407858431800 0 2 1 0 1 0.3579068100 1.0000000000000 0 3 4 10 1 47.335049590 0.0323755477580 13.161666077 0.1681021868400 4.3693777244 0.3847770798200 1.4132925109 0.4614788017800 0 3 1 0 1 0.3231420000 1.0000000000000 0 4 1 0 1 2.2330000000 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
29 14 0 0 8 2.0 1.0 377518.79923 0.00022811766128 56589.984311 0.00176880359310 12878.711706 0.00919934602270 3645.3752143 0.03741101643400 1187.0072945 0.12189873737000 426.46421902 0.28983900714000 165.70660164 0.41531872174000 65.598942707 0.21905799287000 0 0 4 2.0 1.0 414.41265811 -0.02468252505300 128.32056039 -0.11716827406000 20.622089750 0.55301315941000 8.7821226045 0.52242718609000 0 0 2 2.0 1.0 13.741372006 -0.22736061821000 2.2431246833 0.71761210873000 0 0 1 1.0 1.0 1.1152953200 1.00000000000000 0 0 1 0.0 1.0 0.4076476600 1.00000000000000 0 0 1 0.0 1.0 0.1768011100 1.00000000000000 0 2 6 6.0 1.0 2034.7596692 0.00235248222980 481.90468106 0.01913407075100 154.67482963 0.09017110527800 57.740576969 0.26063284735000 23.099052811 0.42093485770000 9.3882478591 0.24344615121000 0 2 3 6.0 1.0 37.596171210 -0.02899109453000 5.1240690810 0.54919083831000 2.0119996085 0.93793330488000 0 2 1 0.0 1.0 1.4641814000 1.00000000000000 0 2 1 0.0 1.0 0.7320907000 1.00000000000000 0 3 4 10.0 1.0 74.129460637 0.01436321667600 21.359842587 0.08662817709600 7.4995240537 0.25631430541000 2.7601394169 0.40374062368000 0 3 1 0.0 1.0 1.1592938300 1.00000000000000 0 3 1 0.0 1.0 0.4355722500 1.00000000000000 0 4 1 0.0 1.0 2.2330000000 1.00000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013