YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D (84333/843/75) Nuclear Charge = 39.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -1.80000000000000d+00 K222 = 5.71428571428571d-02 K224 = 5.71428571428571d-02 ### Total Energy = -3331.6500846693 Virial Ratio = -1.9999999625 Kinetic Energy = 3331.6502097576 Potential Energy = -6663.3002944269 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 681776.1208857 102200.9496883 23259.5011901 6583.7691297 2143.8783563 Exponents = 769.7413486 299.8171106 119.5246589 Cntr.Coeff.= 0.0002400 0.0018608 0.0096790 0.0393824 0.1285155 Cntr.Coeff.= 0.3057324 0.4341004 0.2257909 CGTF# 2: Type = 1s Primitives = 4 Exponents = 776.4979939 240.1556736 38.5324299 16.1830738 Cntr.Coeff.= -0.0249254 -0.1222916 0.5905536 0.5010950 CGTF# 3: Type = 1s Primitives = 3 Exponents = 27.2684910 4.7890439 2.1615943 Cntr.Coeff.= -0.2511586 0.7650778 0.3761144 CGTF# 4: Type = 1s Primitives = 3 Exponents = 3.4132388 0.6837167 0.2989830 Cntr.Coeff.= -0.2818951 0.7752376 0.3917949 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.3880120 0.0612784 0.0247917 Cntr.Coeff.= -0.1775090 0.6859030 0.4264489 CGTF# 6: Type = 2p Primitives = 8 Exponents = 11901.6689529 2820.2357916 914.1640302 347.5501096 145.9718590 Exponents = 65.0119838 30.4172364 13.9006705 Cntr.Coeff.= 0.0003721 0.0032446 0.0177749 0.0704241 0.2011899 Cntr.Coeff.= 0.3734142 0.3757062 0.1388989 CGTF# 7: Type = 2p Primitives = 4 Exponents = 73.2595138 11.5623082 5.1092618 2.2087364 Cntr.Coeff.= -0.0201612 0.2961271 0.5567121 0.2417748 CGTF# 8: Type = 2p Primitives = 3 Exponents = 1.0788771 0.4564835 0.1840514 Cntr.Coeff.= 0.4300801 0.5254064 0.1353727 CGTF# 9: Type = 3d Primitives = 7 Exponents = 406.2418732 121.9056112 46.2853137 19.5453925 8.5939427 Exponents = 3.7778251 1.5642475 Cntr.Coeff.= 0.0027006 0.0223007 0.0963431 0.2539955 0.4016582 Cntr.Coeff.= 0.3632678 0.1250631 CGTF#10: Type = 3d Primitives = 5 Exponents = 2.9141401 1.1050170 0.4425599 0.1738024 0.0633834 Cntr.Coeff.= 0.0443816 0.2248802 0.4054101 0.4117213 0.1903187 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -616.7418605 -85.8068999 -14.7570831 -2.1681393 -0.1959628 CGTF# 1 0.9979225 -0.3299622 0.1353167 -0.0499745 0.0128979 CGTF# 2 0.0067233 1.0431578 -0.5166010 0.1930746 -0.0525104 CGTF# 3 -0.0011429 0.0192269 1.1042053 -0.5300685 0.1359525 CGTF# 4 0.0003318 -0.0026025 0.0074436 1.1055721 -0.3963556 CGTF# 5 -0.0000745 0.0005160 -0.0004926 0.0035852 1.0621002 P Symmetry 2P 3P 4P Orbital Energy = -78.1636858 -11.8531809 -1.3006023 CGTF# 6 0.9970138 0.4406062 0.1492307 CGTF# 7 0.0074954 -1.0872302 -0.4982915 CGTF# 8 -0.0005598 -0.0071843 1.0978730 D Symmetry 3D 4D Orbital Energy = -6.5985982 -0.2498400 CGTF# 9 0.9992250 0.2176025 CGTF#10 0.0036725 -1.0226378 ====================================================================================== ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F (84333/843/75) Nuclear Charge = 40.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 2 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K220 = -8.00000000000000D-01 K222 = -1.06122448979592D-01 K224 = 3.67346938775510D-02 ### Total Energy = -3538.9593796689 Virial Ratio = -1.9999999522 Kinetic Energy = 3538.9595489980 Potential Energy = -7077.9189286669 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 718864.2862934 107757.2503173 24522.8986346 6941.2400477 2260.3133848 Expnt.= 811.6443786 316.2224193 126.1092093 Coeff.= .0002394 .0018561 .0096550 .0392902 .1282602 Coeff.= .3052703 .4341103 .2265289 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 817.2053428 252.8713069 40.7445467 17.1558495 Coeff.= -.0250192 -.1226486 .5893809 .5023984 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 28.8839365 5.0990270 2.3153405 Coeff.= -.2537822 .7737958 .3686238 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.7229172 .7645991 .3341907 Coeff.= -.2917420 .7836392 .3900854 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4485517 .0681130 .0270915 Coeff.= -.1713528 .6770764 .4319800 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 12547.4677934 2973.1881175 964.1017732 366.8292524 154.2378098 Expnt.= 68.7806687 32.2368977 14.7670683 Coeff.= .0003723 .0032469 .0177795 .0704049 .2011059 Coeff.= .3731732 .3753579 .1391258 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 77.5089994 12.3434550 5.5000693 2.3976934 Coeff.= -.0204192 .2954309 .5572386 .2402473 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.2042158 .5127636 .2071715 Coeff.= .4395092 .5195260 .1303030 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 446.2921328 133.9981435 50.9928150 21.6013998 9.5500074 Expnt.= 4.2333796 1.7749291 Coeff.= .0025484 .0212453 .0929235 .2488172 .4001511 Coeff.= .3672350 .1273110 CGTF#10: Type = 3d Primitives = 5 Expnt.= 3.4568278 1.3362733 .5532810 .2244820 .0839680 Coeff.= .0443874 .2320097 .4148796 .3998459 .1672417 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -650.6971945 -91.3735583 -16.0531939 -2.4184581 -.2071133 CGTF# 1 .9979003 -.3307240 .1367175 -.0518157 .0133664 CGTF# 2 .0067826 1.0432114 -.5210450 .2007111 -.0545745 CGTF# 3 -.0011671 .0195099 1.1058521 -.5471067 .1406906 CGTF# 4 .0003457 -.0026814 .0074014 1.1119591 -.3997267 CGTF# 5 -.0000770 .0005226 -.0004423 .0036584 1.0624720 P Symmetry 2P 3P 4P Orbital Energy = -83.4778132 -13.0188082 -1.4870187 CGTF# 6 .9969665 -.4453233 .1559946 CGTF# 7 .0075519 1.0889484 -.5209216 CGTF# 8 -.0005808 .0073188 1.1063607 D Symmetry 3D 4D Orbital Energy = -7.5150272 -.3366314 CGTF# 9 .9990030 .2471102 CGTF#10 .0041863 -1.0291030 ============================================================================================ NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D (84333/843/75) Nuclear Charge = 41.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 4 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 K022 = -2.00000000000000d-01 K220 = -3.00000000000000d-01 K222 = -5.00000000000000d-02 K224 = -5.00000000000000d-02 ### Total Energy = -3753.5601878968 Virial Ratio = -1.9999999121 Kinetic Energy = 3753.5605178019 Potential Energy = -7507.1207056987 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 757042.1667288 113480.9502754 25826.0840254 7310.2001658 2380.4610657 Exponents = 854.8649885 333.1245106 132.8840406 Cntr.Coeff.= 0.0002387 0.0018511 0.0096290 0.0391899 0.1279838 Cntr.Coeff.= 0.3047903 0.4341562 0.2272833 CGTF# 2: Type = 1s Primitives = 4 Exponents = 859.1451035 265.9630024 43.0067002 18.1486624 Cntr.Coeff.= -0.0251002 -0.1229795 0.5885788 0.5033223 CGTF# 3: Type = 1s Primitives = 3 Exponents = 30.5477365 5.4137890 2.4673976 Cntr.Coeff.= -0.2562639 0.7836713 0.3599497 CGTF# 4: Type = 1s Primitives = 3 Exponents = 4.0502769 0.8411056 0.3575597 Cntr.Coeff.= -0.2975817 0.7894421 0.3894032 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.4893623 0.0710573 0.0284078 Cntr.Coeff.= -0.1548036 0.6703518 0.4301737 CGTF# 6: Type = 2p Primitives = 8 Exponents = 13414.1262450 3178.6884068 1031.1417064 392.4508849 164.9701978 Exponents = 73.5530807 34.4608386 15.7764016 Cntr.Coeff.= 0.0003628 0.0031647 0.0173469 0.0689342 0.1983455 Cntr.Coeff.= 0.3711974 0.3784163 0.1422922 CGTF# 7: Type = 2p Primitives = 4 Exponents = 81.9306825 13.1399202 5.8987964 2.5906615 Cntr.Coeff.= -0.0206695 0.2954002 0.5576955 0.2383084 CGTF# 8: Type = 2p Primitives = 3 Exponents = 1.3343683 0.5656390 0.2264093 Cntr.Coeff.= 0.4421988 0.5132187 0.1367922 CGTF# 9: Type = 3d Primitives = 7 Exponents = 483.3358783 145.1762148 55.3313735 23.4908214 10.4236033 Exponents = 4.6463814 1.9584630 Cntr.Coeff.= 0.0024653 0.0206916 0.0913032 0.2468547 0.4005913 Cntr.Coeff.= 0.3689939 0.1252756 CGTF#10: Type = 3d Primitives = 5 Exponents = 3.6251239 1.4096529 0.5746662 0.2246848 0.0808841 Cntr.Coeff.= 0.0517991 0.2508012 0.4120568 0.3886108 0.1782918 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -685.4356774 -96.9703538 -17.2449466 -2.5364734 -0.2152730 CGTF# 1 0.9978792 -0.3314413 0.1380374 -0.0531052 0.0132581 CGTF# 2 0.0068387 1.0432999 -0.5251399 0.2064903 -0.0550212 CGTF# 3 -0.0011866 0.0196770 1.1074838 -0.5575380 0.1377712 CGTF# 4 0.0003547 -0.0027128 0.0072478 1.1171829 -0.3978995 CGTF# 5 -0.0000778 0.0005143 -0.0004207 -0.0004114 1.0630338 P Symmetry 2P 3P 4P Orbital Energy = -88.8221976 -14.0802489 -1.5561759 CGTF# 6 0.9968670 -0.4497260 -0.1604168 CGTF# 7 0.0077415 1.0905427 0.5353212 CGTF# 8 -0.0006157 0.0074587 -1.1118071 D Symmetry 3D 4D Orbital Energy = -8.3282751 -0.3002704 CGTF# 9 0.9990942 0.2473495 CGTF#10 0.0037975 -1.0292505 ============================================================================================ MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S (84333/843/75) Nuclear Charge = 42.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 5 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 K022 = -2.00000000000000d-01 K220 = -2.00000000000000d-01 K222 = -5.71428571428571d-02 K224 = -5.71428571428571d-02 ### Total Energy = -3975.5102004806 Virial Ratio = -1.9999999490 Kinetic Energy = 3975.5104034014 Potential Energy = -7951.0206038820 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 796246.6396281 119354.0452547 27161.6968657 7688.1605725 2503.5938495 Exponents = 899.1840213 350.4687872 139.8404155 Cntr.Coeff.= 0.0002381 0.0018463 0.0096053 0.0390978 0.1277259 Cntr.Coeff.= 0.3043305 0.4341854 0.2280082 CGTF# 2: Type = 1s Primitives = 4 Exponents = 902.0065620 279.3549596 45.3412164 19.1779900 Cntr.Coeff.= -0.0251831 -0.1233040 0.5875484 0.5044704 CGTF# 3: Type = 1s Primitives = 3 Exponents = 32.2569500 5.7437210 2.6262291 Cntr.Coeff.= -0.2586539 0.7923578 0.3525163 CGTF# 4: Type = 1s Primitives = 3 Exponents = 4.3842565 0.9256776 0.3924292 Cntr.Coeff.= -0.3037554 0.7928225 0.3905339 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.5569555 0.0772691 0.0303111 Cntr.Coeff.= -0.1504114 0.6577411 0.4404430 CGTF# 6: Type = 2p Primitives = 8 Exponents = 14099.7535270 3340.6384142 1083.3144493 412.3162990 173.4549978 Exponents = 77.4470578 36.3666925 16.6952102 Cntr.Coeff.= 0.0003632 0.0031703 0.0173970 0.0691430 0.1987114 Cntr.Coeff.= 0.3710965 0.3775069 0.1422591 CGTF# 7: Type = 2p Primitives = 4 Exponents = 86.4573021 13.96330098793 0.1357748 CGTF# 9: Type = 3d Primitives = 7 Exponents = 524.8195265 157.7027065 60.2072526 25.6234440 11.4177451 Exponents = 5.1226111 2.1775665 Cntr.Coeff.= 0.0023607 0.0199567 0.0889227 0.2432308 0.3995567 Cntr.Coeff.= 0.3717513 0.1264895 CGTF#10: Type = 3d Primitives = 5 Exponents = 4.0959905 1.6170328 0.6713196 0.2668072 0.0969174 Cntr.Coeff.= 0.0531092 0.2577840 0.4176714 0.3788994 0.1645487 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -721.1934892 -102.8459713 -18.5823460 -2.7618650 -0.2223979 CGTF# 1 0.9978580 -0.3321369 -0.1393071 0.0545692 0.0135517 CGTF# 2 0.0068955 1.0433657 0.5292172 -0.2124946 -0.0561670 CGTF# 3 -0.0012081 0.0198905 -1.1090606 0.5709922 0.1410794 CGTF# 4 0.0003655 -0.0027631 -0.0071632 -1.1225200 -0.3962339 CGTF# 5 -0.0000793 0.0005126 0.0003712 0.0008308 1.0620991 P Symmetry 2P 3P 4P Orbital Energy = -94.4431633 -15.2853787 -1.7227885 CGTF# 6 0.9990121 0.2666045 CGTF#10 0.0038583 -1.0339672 ========================================================================================== TECHNETIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(5), 6S (84333/843/75) Nuclear Charge = 43.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 5 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -2.00000000000000d-01 K222 = -5.71428571428571d-02 K224 = -5.71428571428571d-02 ### Total Energy = -4204.7477711718 Virial Ratio = -1.9999999771 Kinetic Energy = 4204.7478673768 Potential Energy = -8409.4956385486 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 836251.3587446 125356.9602613 28529.5460727 8075.5758281 2629.8170655 Exponents = 944.6321865 368.2729203 146.9861448 Cntr.Coeff.= 0.0002376 0.0018421 0.0095827 0.0390102 0.1274815 Cntr.Coeff.= 0.3038798 0.4341921 0.2287287 CGTF# 2: Type = 1s Primitives = 4 Exponents = 945.8252716 293.0514534 47.7488647 20.2446399 Cntr.Coeff.= -0.0252654 -0.1236233 0.5863059 0.5058253 CGTF# 3: Type = 1s Primitives = 3 Exponents = 34.0110960 6.0899023 2.7934108 Cntr.Coeff.= -0.2609242 0.7996314 0.3465217 CGTF# 4: Type = 1s Primitives = 3 Exponents = 4.7238689 1.0209418 0.4430198 Cntr.Coeff.= -0.3099445 0.7937962 0.3934811 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.6029808 0.0854643 0.0326790 Cntr.Coeff.= -0.1478780 0.6492422 0.4508206 CGTF# 6: Type = 2p Primitives = 8 Exponents = 14932.7101703 3538.3481764 1147.5209371 436.8081011 183.8047865 Exponents = 82.1230532 38.5966891 17.7338058 Cntr.Coeff.= 0.0003580 0.0031263 0.0171742 0.0683946 0.1972196 Cntr.Coeff.= 0.3697122 0.3789241 0.1442772 CGTF# 7: Type = 2p Primitives = 4 Exponents = 91.1062786 14.8131283 6.7470649 3.0008646 Cntr.Coeff.= -0.0211276 0.2951332 0.5580024 0.2356509 CGTF# 8: Type = 2p Primitives = 3 Exponents = 1.6172087 0.6955485 0.2833023 Cntr.Coeff.= 0.4518456 0.5092525 0.1264043 CGTF# 9: Type = 3d Primitives = 7 Exponents = 570.2962151 171.4379413 65.5628718 27.9718041 12.5174847 Exponents = 5.6556058 2.4314222 Cntr.Coeff.= 0.0022470 0.0191355 0.0861372 0.2386361 0.3976066 Cntr.Coeff.= 0.3747944 0.1299340 CGTF#10: Type = 3d Primitives = 5 Exponents = 4.8566036 1.9664068 0.8521973 0.3578425 0.1368596 Cntr.Coeff.= 0.0490518 0.2511094 0.4258831 0.3750245 0.1383660 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -758.0341709 -109.0652123 -20.1298131 -3.1513405 -0.2310570 CGTF# 1 0.9978360 -0.3328135 -0.1405251 0.0562841 0.0138992 CGTF# 2 0.0069548 1.0434078 0.5333127 -0.2187281 -0.0577280 CGTF# 3 -0.0012322 0.0201531 -1.1105968 0.5889086 0.1446122 CGTF# 4 0.0003783 -0.0028361 -0.0071373 -1.1282630 -0.3999930 CGTF# 5 -0.0000797 0.0005122 0.0003076 -0.0037233 1.0611685 P Symmetry 2P 3P 4P Orbital Energy = -100.4053744 -16.6986194 -2.0405782 CGTF# 6 0.9967512 -0.4579718 -0.1719226 CGTF# 7 0.0079190 1.0935438 0.5735463 CGTF# 8 -0.0006664 0.0077953 -1.1269897 D Symmetry 3D 4D Orbital Energy = -10.4438695 -0.5437186 CGTF# 9 0.9986827 0.2997552 CGTF#10 0.0046161 -1.0426884 ============================================================================================= RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F (84333/843/75) Nuclear Charge = 44.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 7 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K022 = -8.57142857142857D-02 K220 = -8.57142857142857D-02 K222 = -1.44939608496460D-02 K224 = -2.83215326947105D-03 ### Total Energy = -4441.4963539192 Virial Ratio = -1.9999999760 Kinetic Energy = 4441.4964607134 Potential Energy = -8882.9928146325 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 876743.7347162131422.722096429908.66387028465.71022662756.8873911 Expnt.= 990.3784066 386.2176701 154.2174123 Coeff.= .0002372 .0018396 .0095708 .0389655 .1273600 Coeff.= .3036441 .4341432 .2291225 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 991.1592266 307.1876912 50.1887099 21.3191808 Coeff.= -.0253259 -.1239100 .5857884 .5064414 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 35.8155538 6.4366889 2.9540658 Coeff.= -.2631171 .8087243 .3386578 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.0890305 1.1008545 .4642678 Coeff.= -.3126747 .8006886 .3894970 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6333877 .0825233 .0314949 Coeff.= -.1229420 .6257080 .4625211 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 15736.3494648 3728.6071785 1209.2670091 460.3633119 193.7600503 Expnt.= 86.6187664 40.7501492 18.7491682 Coeff.= .0003553 .0031040 .0170645 .0680493 .1966096 Coeff.= .3691617 .3793205 .1451299 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 95.9153983 15.6788713 7.1856116 3.2130840 Coeff.= -.0213497 .2955264 .5581818 .2339569 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.7650302 .7548631 .3034632 Coeff.= .4512772 .5059519 .1333898 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 609.8036715 183.3715518 70.2033297 30.0028863 13.4636066 Expnt.= 6.1053181 2.6278550 Coeff.= .0022038 .0188494 .0853549 .2378535 .3982164 Coeff.= .3758433 .1274224 CGTF#10: Type = 3d Primitives = 5 Expnt.= 4.9082111 1.9921627 .8392841 .3350707 .1205065 Coeff.= .0598919 .2766924 .4219055 .3605071 .1509132 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -795.5039072 -115.1537461 -21.4114329 -3.2558910 -.2220411 CGTF# 1 .9978218 -.3334411 -.1416706 .0571728 .0131362 CGTF# 2 .0069900 1.0435217 .5369188 -.2228696 -.0555926 CGTF# 3 -.0012438 .0202167 -1.1121200 .5954195 .1346491 CGTF# 4 .0003807 -.0028227 -.0069500 -1.1312439 -.3822350 CGTF# 5 -.0000755 .0004748 .0002589 -.0022308 1.0564302 P Symmetry 2P 3P 4P Orbital Energy = -106.2383647 -17.8474429 -2.1002641 CGTF# 6 .9967145 -.4617536 -.1750566 CGTF# 7 .0079582 1.0949605 .5833820 CGTF# 8 -.0006828 .0080062 -1.1308415 D Symmetry 3D 4D Orbital Energy = -11.3422429 -.4122240 CGTF# 9 .9987028 .2955611 CGTF#10 .0046055 -1.0415097 ============================================================================================= RHODIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(8), 4F (84333/843/75) Nuclear Charge = 45.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 8 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00d-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00d-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 K022 = -5.00000000000000d-02 K220 = -5.00000000000000d-02 K222 = -6.63265306122449d-03 K224 = 2.29591836734694d-03 ### Total Energy = -4685.8365760486 Virial Ratio = -1.9999999510 Kinetic Energy = 4685.8368056242 Potential Energy = -9371.6733816728 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 918410.7241783 137668.1091966 31330.8298392 8868.9387192 2888.4803337 Exponents = 1037.8070166 404.8090188 161.6886118 Cntr.Coeff.= 0.0002368 0.0018366 0.0095548 0.0388990 0.1271648 Cntr.Coeff.= 0.3032796 0.4341400 0.2296973 CGTF# 2: Type = 1s Primitives = 4 Exponents = 1037.3185917 321.6041625 52.7057240 22.4332556 Cntr.Coeff.= -0.0253927 -0.1241938 0.5849586 0.5073701 CGTF# 3: Type = 1s Primitives = 3 Exponents = 37.6649237 6.7999323 3.1234770 Cntr.Coeff.= -0.2652097 0.8162655 0.3323583 CGTF# 4: Type = 1s Primitives = 3 Exponents = 5.4600713 1.1917226 0.5009708 Cntr.Coeff.= -0.3158046 0.8033473 0.3893957 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.6560036 0.0844403 0.0318811 Cntr.Coeff.= -0.1107826 0.6111882 0.4732539 CGTF# 6: Type = 2p Primitives = 8 Exponents = 16471.5754173 3902.7683074 1265.9809399 482.2324619 203.1599941 Exponents = 90.9300098 42.8532722 19.7612450 Cntr.Coeff.= 0.0003561 0.0031112 0.0171011 0.0681501 0.1967417 Cntr.Coeff.= 0.3690079 0.3787381 0.1452245 CGTF# 7: Type = 2p Primitives = 4 Exponents = 100.8383659 16.5701373 7.6402284 3.4331176 Cntr.Coeff.= -0.0215572 0.2958669 0.5581743 0.2325987 CGTF# 8: Type = 2p Primitives = 3 Exponents = 1.9208236 0.8232717 0.3314520 Cntr.Coeff.= 0.4522877 0.5046059 0.1334781 CGTF# 9: Type = 3d Primitives = 7 Exponents = 654.1740117 196.8075489 75.4463201 32.3035749 14.5405184 Exponents = 6.6242846 2.8660293 Cntr.Coeff.= 0.0021383 0.0183751 0.0838021 0.2354737 0.3975643 Cntr.Coeff.= 0.3776600 0.1279199 CGTF#10: Type = 3d Primitives = 5 Exponents = 5.3355443 2.1914611 0.9297887 0.3728927 0.1342664 Cntr.Coeff.= 0.0625908 0.2832020 0.4226847 0.3538158 0.1451093 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -834.0294738 -121.5583916 -22.8770333 -3.5025722 -0.2212164 CGTF# 1 0.9978039 -0.3340535 -0.1427702 0.0583249 0.0128097 CGTF# 2 0.0070370 1.0436023 0.5405238 -0.2274041 -0.0548459 CGTF# 3 -0.0012605 0.0203506 -1.1135750 0.6062296 0.1301770 CGTF# 4 0.0003872 -0.0028435 -0.0068517 -1.1353548 -0.3736590 CGTF# 5 -0.0000732 0.0004549 0.0002187 -0.0030864 1.0535480 P Symmetry 2P 3P 4P Orbital Energy = -112.3851061 -19.1782320 -2.2901098 CGTF# 6 0.9966924 -0.4653718 -0.1791614 CGTF# 7 0.0079645 1.0963188 0.5966984 CGTF# 8 -0.0006967 0.0082048 -1.1362670 D Symmetry 3D 4D Orbital Energy = -12.4201557 -0.4495905 CGTF# 9 0.9985405 0.3076344 CGTF#10 0.0049958 -1.0448431 ============================================================================================= PALLADIUM K(2)L(8)M(18)4S(2)4P(6)5S(0)4D(10), 1S (8433/843/75) Nuclear Charge = 46.00 Symmetry Species S P D Number of CGTFs 4 3 2 Number of Closed Shells 4 3 2 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 ### Total Energy = -4937.8732168793 Virial Ratio = -2.0000000406 Kinetic Energy = 4937.8730164692 Potential Energy = -9875.7462333485 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 960998.0740155 144055.0532121 32784.7915357 9280.4403494 3022.4824240 Expnt.= 1085.9973269 423.6707207 169.2706283 Coeff.= .0002365 .0018338 .0095404 .0388444 .1270184 Coeff.= .3030368 .4341511 .2300837 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1085.0894963 336.4834619 55.2475026 23.5458818 Coeff.= -.0254337 -.1244441 .5849499 .5074751 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 39.5643232 7.1648290 3.2836030 Coeff.= -.2673161 .8256927 .3242026 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.8705915 1.2603111 .5059173 Coeff.= -.3169119 .8264467 .3679415 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 17345.2853323 4109.7535596 1333.0275943 507.7343648 213.9125208 Expnt.= 95.7824607 45.1741501 20.8521653 Coeff.= .0003526 .0030811 .0169548 .0676891 .1958966 Coeff.= .3682630 .3794579 .1463650 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 105.9116838 17.4797356 8.1041212 3.6576485 Coeff.= -.0217618 .2965312 .5581278 .2310544 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 2.0787976 .8852117 .3493862 Coeff.= .4521442 .5027753 .1386142 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 698.9853567 210.3148343 80.6975941 34.6051573 15.6156694 Expnt.= 7.1320489 3.0861762 Coeff.= .0020854 .0180063 .0826510 .2338482 .3975257 Coeff.= .3797919 .1266973 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 5.4679648 2.2379878 .9265116 .3557824 .1201648 Coeff.= .0724234 .3023702 .4203685 .3423641 .1558215 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -873.3048714 -127.9604595 -24.2056803 -3.5851591 CGTF# 1 .9977935 -.3346274 .1438275 .0590340 CGTF# 2 .0070598 1.0437969 -.5437561 -.2312251 CGTF# 3 -.0012611 .0201967 1.1151151 .6103413 CGTF# 4 .0003648 -.0026507 .0064522 -1.1378264 P Symmetry 2P 3P 4P Orbital Energy = -118.5293548 -20.3721680 -2.3282953 CGTF# 5 .9966543 -.4687826 -.1818155 CGTF# 6 .0080118 1.0976040 .6048765 CGTF# 7 -.0007141 .0084105 -1.1395127 D Symmetry 3D 4D Orbital Energy = -13.3615810 -.3347122 CGTF# 8 .9989010 .3038576 CGTF# 9 .0037989 -1.0440873 ========================================================================================== SILVER K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(10), 2S (84333/843/75) Nuclear Charge = 47.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 2 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 ### Total Energy = -5197.6492015346 Virial Ratio = -2.0000000353 Kinetic Energy = 5197.6490179658 Potential Energy = -10395.2982195004 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1005692.3759362 150751.2059513 34307.8229995 9711.1492435 3162.6295596 Expnt.= 1136.4464509 443.4287360 177.1944948 Coeff.= .0002358 .0018287 .0095144 .0387465 .1267492 Coeff.= .3025468 .4341834 .2308627 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1132.8546263 351.4485531 57.9242607 24.7474052 Coeff.= -.0255160 -.1247266 .5834274 .5090852 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 41.5037362 7.5608791 3.4747402 Coeff.= -.2691572 .8298761 .3211891 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.2395644 1.3803886 .5765377 Coeff.= -.3204852 .8069409 .3897616 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6792595 .0871602 .0323805 Coeff.= -.0936456 .5888114 .4907255 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 18221.2080349 4317.4188550 1400.5615818 533.5757323 224.8731716 Expnt.= 100.7544148 47.5662143 21.9820444 Coeff.= .0003499 .0030580 .0168360 .0672876 .1951009 Coeff.= .3674483 .3800651 .1475419 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 111.0891515 18.4174209 8.5876357 3.8925187 Coeff.= -.0219457 .2969435 .5577716 .2301302 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.2509926 .9683343 .3910194 Coeff.= .4522713 .5028022 .1351459 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 748.5440681 225.2858482 86.5334117 37.1690549 16.8214346 Expnt.= 7.7247764 3.3703844 Coeff.= .0020169 .0175018 .0809239 .2309545 .3961493 Coeff.= .3812929 .1291786 CGTF#10: Type = 3d Primitives = 5 Expnt.= 6.2137846 2.6040439 1.1185789 .4529531 .1642440 Coeff.= .0675644 .2938579 .4230705 .3425282 .1350670 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -913.8247468 -134.8727620 -25.9150076 -4.0000347 -.2195711 CGTF# 1 .9977687 -.3352063 -.1448220 .0603876 .0120834 CGTF# 2 .0071300 1.0437676 .5472686 -.2355154 -.0526770 CGTF# 3 -.0012924 .0205690 -1.1163268 .6254022 .1211980 CGTF# 4 .0003985 -.0028711 -.0066901 -1.1429647 -.3520451 CGTF# 5 -.0000684 .0004158 .0001656 -.0039485 1.0470792 P Symmetry 2P 3P 4P Orbital Energy = -125.1804580 -21.9439908 -2.6756945 CGTF# 6 .9966046 -.4720430 -.1864308 CGTF# 7 .0080904 1.0987856 .6200996 CGTF# 8 -.0007383 .0086204 -1.1459469 D Symmetry 3D 4D Orbital Energy = -14.6770205 -.5367224 CGTF# 9 .9986664 .3267561 CGTF#10 .0043155 -1.0507547 ============================================================================================ CADMIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10), 1S (84333/843/75) Nuclear Charge = 48.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 ### Total Energy = -5465.0819756956 Virial Ratio = -2.0000000245 Kinetic Energy = 5465.0818415772 Potential Energy = -10930.1638172729 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1050740.1339461 157505.3954232 35845.8048242 10146.9421760 3304.7501555 Expnt.= 1187.6791768 463.5207176 185.2632026 Coeff.= .0002354 .0018251 .0094956 .0386709 .1265315 Coeff.= .3021326 .4341857 .2315197 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1181.8336904 366.7817364 60.6561233 25.9708606 Coeff.= -.0255871 -.1249955 .5821528 .5104478 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 43.4913415 7.9666534 3.6668633 Coeff.= -.2710056 .8344977 .3177672 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.6344583 1.4971060 .6415923 Coeff.= -.3239910 .8007864 .3981799 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .8450806 .1138015 .0413472 Coeff.= -.1214843 .6153094 .4772727 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 19138.4677340 4534.4178759 1470.8996962 560.4378412 236.2576760 Expnt.= 105.9154821 50.0465552 23.1521076 Coeff.= .0003467 .0030316 .0167046 .0668437 .1942129 Coeff.= .3665706 .3807931 .1488181 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 116.3920704 19.3788383 9.0861774 4.1354733 Coeff.= -.0221209 .2974033 .5572588 .2293738 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.4281379 1.0540889 .4313773 Coeff.= .4543739 .5036155 .1290089 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 799.4068333 240.6540702 92.5244864 39.8013951 18.0580099 Expnt.= 8.3301648 3.6604178 Coeff.= .0019562 .0170510 .0793763 .2283756 .3950862 Coeff.= .3826860 .1311167 CGTF#10: Type = 3d Primitives = 5 Expnt.= 6.9246455 2.9614542 1.3081137 .5497187 .2081943 Coeff.= .0647265 .2881176 .4257634 .3412167 .1211741 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -955.3043168 -142.0012341 -27.7059982 -4.4493049 -.2645194 CGTF# 1 .9977476 -.3357642 -.1457913 .0617890 .0141288 CGTF# 2 .0071879 1.0437835 .5506034 -.2402328 -.0599273 CGTF# 3 -.0013170 .0208316 -1.1175761 .6406129 .1450548 CGTF# 4 .0004159 -.0029744 -.0067370 -1.1494081 -.3914858 CGTF# 5 -.0000800 .0004786 .0001616 -.0037838 1.0571012 P Symmetry 2P 3P 4P Orbital Energy = -132.0461220 -23.5960520 -3.0526168 CGTF# 6 .9965513 -.4751748 -.1911490 CGTF# 7 .0081791 1.0999303 .6357811 CGTF# 8 -.0007630 .0087919 -1.1527273 D Symmetry 3D 4D Orbital Energy = -16.0710611 -.7632095 CGTF# 9 .9984553 .3468158 CGTF#10 .0047384 -1.0569634