Basis sets for transition metal atoms are recommended to use in split forms of (111) -------------------------------------------------------------------------------------- Sc [Ar] 3d(1)4s(1)4p(1) 4F (7433/743/7) Nuclear Charge = 21.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -2.00000000000000D-01 K121 = -6.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = 1.33333333333333D-01 K122 = 6.12244897959184D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -5.71428571428571D-02 ### Total Energy = -759.6802139639 Virial Ratio = -2.0000000026 Kinetic Energy = 759.6802120016 Potential Energy = -1519.3604259656 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 88068.6791204 13210.6452214 3006.3480316 850.3286586 276.7983366 Expnt.= 98.7122462 36.2761817 Coeff.= .0006528 .0050424 .0258245 .0997675 .2765958 Coeff.= .4643840 .2741668 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 213.6827456 65.8282487 9.7808682 3.9041243 Coeff.= -.0232467 -.1114154 .5739108 .5136762 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0099290 .9679493 .4023142 Coeff.= -.2207393 .7158460 .4117055 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .4698056 .0755670 .0316952 Coeff.= -.1744913 .7194382 .3905778 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1619.4576616 383.7921059 123.5463678 46.3306658 18.9290090 Expnt.= 8.0479066 3.3658343 Coeff.= .0011738 .0098030 .0489995 .1645945 .3510996 Coeff.= .4324837 .1858254 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 15.6267768 2.1214220 .8637673 .3433479 Coeff.= -.0150842 .2999027 .5459848 .2670963 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .1046189 .0442003 .0195215 Coeff.= .3945144 .5353859 .1586550 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 44.7442108 12.9586645 4.5236425 1.7462395 .6777194 Expnt.= .2521035 .0856453 Coeff.= .0058348 .0365684 .1287179 .2803393 .3890638 Coeff.= .3632762 .1757895 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.9316338 -19.1186581 -2.6036331 -.2836007 CGTF# 1 .9974800 -.3045996 -.1060578 -.0270762 CGTF# 2 .0087863 1.0372400 .4292470 .1007642 CGTF# 3 -.0014588 .0161234 -1.0744851 -.3587259 CGTF# 4 .0002984 -.0016779 -.0047603 1.0533426 P Symmetry 2P 3P 4P Orbital Energy = -15.7084768 -1.6131112 -.1673054 CGTF# 5 .9978147 .3498669 .0774933 CGTF# 6 .0066850 -1.0557682 -.2871116 CGTF# 7 -.0005917 -.0065113 1.0346792 D Symmetry 3D Orbital Energy = -.3786228 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- Ti [Ar] 3d(2)4s(1)4p(1) 5G (7433/743/7) Nuclear Charge = 22.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -2.00000000000000D-01 K121 = -4.66666666666667D-01 K220 = -8.00000000000000D-01 K112 = 1.33333333333333D-01 K122 = 3.67346938775510D-02 K222 = -1.06122448979592D-01 K224 = 3.67346938775510D-02 RJPD = -1.42857142857143D-02 ### Total Energy = -848.3497728994 Virial Ratio = -2.0000000174 Kinetic Energy = 848.3497581053 Potential Energy = -1696.6995310047 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 97158.1686068 14574.0892819 3316.6382666 938.1067878 305.4347552 Expnt.= 108.9634607 40.0760443 Coeff.= .0006491 .0050143 .0256861 .0993038 .2756709 Coeff.= .4642405 .2756352 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 235.2865773 72.5611150 10.8744929 4.3644595 Coeff.= -.0234915 -.1124892 .5764202 .5115652 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8099569 1.1053884 .4565876 Coeff.= -.2229192 .7167211 .4125448 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .5484400 .0849155 .0349672 Coeff.= -.1665771 .7057862 .4003074 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1813.9218192 429.8933029 138.4616153 51.9792203 21.2802415 Expnt.= 9.0814867 3.8104960 Coeff.= .0011530 .0096512 .0484333 .1635783 .3508167 Coeff.= .4329206 .1858014 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 17.8673949 2.4372743 .9922681 .3920651 Coeff.= -.0155294 .3035767 .5457118 .2644382 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .1263502 .0527802 .0226797 Coeff.= .3469822 .5462807 .2022626 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 55.7596249 16.2836699 5.7596040 2.2536881 .8916500 Expnt.= .3395345 .1169343 Coeff.= .0054121 .0352658 .1264729 .2824038 .3949187 Coeff.= .3582193 .1588820 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -183.3026824 -21.4596904 -2.9080767 -.3006867 CGTF# 1 .9974320 -.3071777 -.1086702 -.0276364 CGTF# 2 .0088857 1.0378348 .4365477 .1021344 CGTF# 3 -.0014825 .0162232 -1.0769021 -.3584480 CGTF# 4 .0003007 -.0015889 -.0049357 1.0529878 P Symmetry 2P 3P 4P Orbital Energy = -17.8302394 -1.8320887 -.1744072 CGTF# 5 .9976755 .3573538 .0778649 CGTF# 6 .0069748 -1.0580941 -.2834488 CGTF# 7 -.0005505 -.0067769 1.0335787 D Symmetry 3D Orbital Energy = -.4773553 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- V [Ar] 3d(3)4s(1)4p(1) 6G (7433/743/7) Nuclear Charge = 23.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 3 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -2.00000000000000D-01 K121 = -3.11111111111111D-01 K220 = -4.66666666666667D-01 K112 = 1.33333333333333D-01 K122 = 4.08163265306122D-03 K222 = -7.89115646258503D-02 K224 = -1.54195011337868D-02 RJPD = 9.52380952380952D-03 ### Total Energy = -942.8265528405 Virial Ratio = -2.0000000442 Kinetic Energy = 942.8265111572 Potential Energy = -1885.6530639977 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 106657.4188446 15998.8906928 3640.8978453 1029.8684730 335.3886516 Expnt.= 119.6972029 44.0607866 Coeff.= .0006461 .0049911 .0255716 .0989164 .2748831 Coeff.= .4640923 .2768840 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 258.0519501 79.6518373 12.0242965 4.8471241 Coeff.= -.0236962 -.1134563 .5789148 .5094605 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6555683 1.2490342 .5127457 Coeff.= -.2242965 .7165436 .4139560 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .6287907 .0941136 .0381076 Coeff.= -.1595260 .6936998 .4091532 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2018.1011644 478.2991839 154.1220964 57.9094429 23.7482592 Expnt.= 10.1671920 4.2770463 Coeff.= .0011357 .0095254 .0479726 .1628093 .3507815 Coeff.= .4331953 .1855581 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 20.2535426 2.7713813 1.1269331 .4426209 Coeff.= -.0158906 .3063470 .5454162 .2628281 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .1464669 .0601870 .0251997 Coeff.= .3168785 .5516243 .2325772 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 65.8788234 19.3236078 6.8932507 2.7177789 1.0848789 Expnt.= .4166847 .1447145 Coeff.= .0052257 .0348953 .1264329 .2840260 .3958882 Coeff.= .3549475 .1538299 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.5312539 -23.9102787 -3.2165942 -.3167050 CGTF# 1 .9973910 -.3095032 -.1108511 -.0280204 CGTF# 2 .0089664 1.0383994 .4424569 .1028979 CGTF# 3 -.0014987 .0162736 -1.0788071 -.3571137 CGTF# 4 .0003008 -.0014952 -.0053332 1.0523010 P Symmetry 2P 3P 4P Orbital Energy = -20.0604987 -2.0550599 -.1801673 CGTF# 5 .9975556 .3633599 .0771293 CGTF# 6 .0072244 -1.0599818 -.2764832 CGTF# 7 -.0005175 -.0071123 1.0317336 D Symmetry 3D Orbital Energy = -.5468659 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- Cr [Ar] 3d(5)4s(0)4p(1) 7P (7433/743/7) Nuclear Charge = 24.00 Symmetry Species S P D Number of CGTFs 3 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K121 = -1.33333333333333D-01 K220 = -2.00000000000000D-01 K112 = 1.33333333333333D-01 K122 = -8.57142857142857D-02 K222 = -5.71428571428571D-02 K224 = -5.71428571428571D-02 ### Total Energy = -1043.2321954008 Virial Ratio = -1.9999999866 Kinetic Energy = 1043.2322093875 Potential Energy = -2086.4644047883 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 116384.4948193 17458.0128996 3972.9438983 1123.7768006 365.9877555 Expnt.= 130.6731562 48.1480311 Coeff.= .0006448 .0049815 .0255255 .0987811 .2746713 Coeff.= .4640277 .2771907 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 283.1467233 87.3708685 13.1705833 5.3073808 Coeff.= -.0237066 -.1142515 .5865074 .5022785 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5824802 1.3691740 .5309075 Coeff.= -.2224581 .7293218 .4027282 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 2221.8422685 526.5961503 169.7387625 63.8156387 26.1976339 Expnt.= 11.2468315 4.7348855 Coeff.= .0011305 .0094951 .0479464 .1632381 .3522643 Coeff.= .4326877 .1832542 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 23.0675961 3.0820995 1.2263515 .4626531 Coeff.= -.0159110 .3140279 .5454975 .2617704 CGTF# 6: Type = 2p Primitives = 3 Expnt.= .1328385 .0473598 .0181215 Coeff.= .1978174 .5504753 .3724644 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 68.8255463 20.1551047 7.1832681 2.8154429 1.1044683 Expnt.= .4112407 .1387243 Coeff.= .0057997 .0382743 .1358652 .2903533 .3877150 Coeff.= .3532003 .1678010 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -220.4399572 -26.2648706 -3.3450361 CGTF# 1 .9973965 -.3114956 -.1117567 CGTF# 2 .0088913 1.0394751 .4410811 CGTF# 3 -.0013755 .0148847 -1.0801424 P Symmetry 2P 3P 4P Orbital Energy = -22.1983750 -2.1155076 -.1216379 CGTF# 4 .9975685 .3631570 .0501798 CGTF# 5 .0071791 -1.0608344 -.1756235 CGTF# 6 -.0003264 -.0050012 1.0128245 D Symmetry 3D Orbital Energy = -.4404019 CGTF# 7 1.0000000 -------------------------------------------------------------------------------------- mn [Ar] 3d(5)4s(1)4p(1) 8P (7433/743/7) Nuclear Charge = 25.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -2.00000000000000D-01 K121 = -1.33333333333333D-01 K220 = -2.00000000000000D-01 K112 = 1.33333333333333D-01 K122 = -8.57142857142857D-02 K222 = -5.71428571428571D-02 K224 = -5.71428571428571D-02 ### Total Energy = -1149.7973157695 Virial Ratio = -2.0000001963 Kinetic Energy = 1149.7970900469 Potential Energy = -2299.5944058165 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 127018.1627027 19052.8538335 4335.8841618 1226.4909035 399.5495722 Expnt.= 142.6869069 52.6019499 Coeff.= .0006406 .0049492 .0253655 .0982258 .2735066 Coeff.= .4638556 .2790542 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 307.0126226 94.8958930 14.4935963 5.8802487 Coeff.= -.0240184 -.1151240 .5836174 .5054946 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.4840288 1.5553187 .6309736 Coeff.= -.2255693 .7146940 .4173423 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .7969597 .1123109 .0439574 Coeff.= -.1474706 .6742436 .4237887 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2452.8019162 581.3672906 187.4729961 70.5435513 29.0092012 Expnt.= 12.4866065 5.2732368 Coeff.= .0011111 .0093481 .0473556 .1619694 .3513314 Coeff.= .4332167 .1844558 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 25.4698298 3.4927810 1.4136942 .5484527 Coeff.= -.0164406 .3105977 .5451693 .2607618 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .1793631 .0708056 .0282640 Coeff.= .2757239 .5556419 .2796586 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 86.2702857 25.4403957 9.1823570 3.6560675 1.4738268 Expnt.= .5703494 .1995588 Coeff.= .0050667 .0349352 .1281880 .2877455 .3962233 Coeff.= .3490536 .1488376 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.5638736 -29.1470093 -3.8522344 -.3473906 CGTF# 1 .9973222 -.3135265 -.1142822 -.0284524 CGTF# 2 .0090961 1.0394296 .4513541 .1033705 CGTF# 3 -.0015186 .0162885 -1.0815612 -.3527371 CGTF# 4 .0002977 -.0013103 -.0064698 1.0504351 P Symmetry 2P 3P 4P Orbital Energy = -24.8527609 -2.5177409 -.1824891 CGTF# 5 .9973702 .3723916 .0716636 CGTF# 6 .0076013 -1.0631199 -.2501700 CGTF# 7 -.0004594 -.0069610 1.0257820 D Symmetry 3D Orbital Energy = -.6788001 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- Fe [Ar] 3d(6)4s(1)4p(1) 7D (7433/743/7) Nuclear Charge = 26.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 6 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -1.33333333333333D-01 K121 = -8.88888888888889D-02 K220 = -1.33333333333333D-01 K112 = 1.33333333333333D-01 K122 = -5.71428571428571D-02 K222 = -2.22222222222222D-02 K224 = -2.22222222222222D-02 RJPD = 3.33333333333333D-02 ### Total Energy = -1262.3710902692 Virial Ratio = -2.0000000548 Kinetic Energy = 1262.3710210308 Potential Energy = -2524.7421113000 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 137868.2554815 20680.3741677 4706.2954829 1331.2847461 433.7424217 Expnt.= 154.9397445 57.1571844 Coeff.= .0006382 .0049307 .0252742 .0979209 .2729038 Coeff.= .4637563 .2800001 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 333.1472480 103.0349094 15.8146886 6.4328962 Coeff.= -.0241524 -.1158515 .5856661 .5037809 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4679923 1.7196170 .6943122 Coeff.= -.2262386 .7159040 .4168108 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .8570869 .1193914 .0464481 Coeff.= -.1422879 .6645456 .4315947 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2686.7693820 636.8306789 205.4256527 77.3518286 31.8496079 Expnt.= 13.7418562 5.8146631 Coeff.= .0010999 .0092669 .0470635 .1615180 .3514226 Coeff.= .4332122 .1842481 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 28.2531044 3.8874954 1.5733808 .6086425 Coeff.= -.0167076 .3119958 .5449910 .2599185 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .2074709 .0807753 .0317196 Coeff.= .2654756 .5567829 .2917861 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 94.9866279 28.0417786 10.1523778 4.0486349 1.6284466 Expnt.= .6257439 .2167184 Coeff.= .0052029 .0360958 .1323202 .2921453 .3944687 Coeff.= .3449521 .1505303 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -261.4002212 -31.9701515 -4.2024450 -.3551933 CGTF# 1 .9972928 -.3152830 -.1158599 -.0279970 CGTF# 2 .0091499 1.0398837 .4555881 .1007874 CGTF# 3 -.0015233 .0162963 -1.0831634 -.3433197 CGTF# 4 .0002892 -.0013117 -.0062464 1.0477556 P Symmetry 2P 3P 4P Orbital Energy = -27.4512478 -2.7781802 -.1957304 CGTF# 5 .9972659 .3766779 .0735374 CGTF# 6 .0078232 -1.0643797 -.2545275 CGTF# 7 -.0004551 -.0075439 1.0265038 D Symmetry 3D Orbital Energy = -.6855543 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- C0 [Ar] 3d(7)4s(1)4p(1) 6F (7433/743/7) Nuclear Charge = 27.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -8.57142857142857D-02 K121 = -5.71428571428571D-02 K220 = -8.57142857142857D-02 K112 = 1.33333333333333D-01 K122 = -3.67346938775510D-02 K222 = -1.44939608496460D-02 K224 = -2.83215326947105D-03 RJPD = 1.22448979591837D-02 ### Total Energy = -1381.3207251696 Virial Ratio = -2.0000000040 Kinetic Energy = 1381.3207195839 Potential Energy = -2762.6414447535 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 149181.5861993 22377.3815847 5092.4910090 1440.5251219 469.3774122 Expnt.= 167.7067387 61.9044646 Coeff.= .0006359 .0049130 .0251869 .0976305 .2723376 Coeff.= .4636744 .2808833 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 360.4267834 111.5295966 17.1918856 7.0076589 Coeff.= -.0242671 -.1165149 .5876621 .5021051 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.4981214 1.8899910 .7594216 Coeff.= -.2265162 .7159768 .4171895 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .9173131 .1260523 .0483581 Coeff.= -.1377900 .6577611 .4372510 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2928.1935402 694.0657394 223.9512770 84.3750314 34.7769295 Expnt.= 15.0360614 6.3713336 Coeff.= .0010917 .0092089 .0468729 .1613376 .3518441 Coeff.= .4330468 .1836260 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 31.2161907 4.2946552 1.7339046 .6671628 Coeff.= -.0169227 .3139818 .5453813 .2582923 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .2113104 .0811065 .0314243 Coeff.= .2577405 .5555092 .3039197 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 105.0673557 31.0595591 11.2832745 4.5101604 1.8146410 Expnt.= .6959176 .2403870 Coeff.= .0052404 .0366514 .1345687 .2945647 .3934484 Coeff.= .3425785 .1503129 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -283.0986230 -34.9086273 -4.5645831 -.3657354 CGTF# 1 .9972663 -.3168902 -.1171945 -.0274800 CGTF# 2 .0091969 1.0403146 .4589941 .0981982 CGTF# 3 -.0015253 .0162835 -1.0844864 -.3335868 CGTF# 4 .0002806 -.0013127 -.0059901 1.0450876 P Symmetry 2P 3P 4P Orbital Energy = -30.1636993 -3.0499847 -.1902692 CGTF# 5 .9971992 .3801618 .0674091 CGTF# 6 .0079484 -1.0659014 -.2302959 CGTF# 7 -.0004332 -.0065422 1.0217506 D Symmetry 3D Orbital Energy = -.7204618 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- Ni [Ar] 3d(8)4s(1)4p(1) 5D (7433/743/7) Nuclear Charge = 28.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 0 Number of Open Shells 1 1 1 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K022 = -5.00000000000000D-02 K121 = -3.33333333333333D-02 K220 = -5.00000000000000D-02 K112 = 1.33333333333333D-01 K122 = -2.14285714285714D-02 K222 = -6.63265306122449D-03 K224 = 2.29591836734694D-03 RJPD = 3.57142857142857D-03 ### Total Energy = -1506.7592220152 Virial Ratio = -1.9999999933 Kinetic Energy = 1506.7592320403 Potential Energy = -3013.5184540555 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 160914.2087149 24136.9173602 5492.8906263 1553.8115156 506.3513254 Expnt.= 180.9637898 66.8387559 Coeff.= .0006339 .0048978 .0251120 .0973786 .2718351 Coeff.= .4635852 .2816672 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 388.8352990 120.3736917 18.6263546 7.6058639 Coeff.= -.0243675 -.1171262 .5895132 .5005560 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.5745231 2.0671812 .8267761 Coeff.= -.2266725 .7160375 .4174912 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .9775803 .1326008 .0502760 Coeff.= -.1340186 .6516359 .4424114 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 3179.4148204 753.6229465 243.2281847 91.6856068 37.8262825 Expnt.= 16.3857082 6.9523382 Coeff.= .0010845 .0091581 .0467096 .1611995 .3522557 Coeff.= .4328465 .1830508 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 34.3128099 4.7217029 1.9023915 .7285707 Coeff.= -.0171153 .3155249 .5456146 .2571958 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .2184648 .0827506 .0316763 Coeff.= .2514653 .5543214 .3141717 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 115.4027503 34.1537654 12.4436688 4.9836690 2.0055405 Expnt.= .7675785 .2643747 Coeff.= .0052872 .0372268 .1367825 .2969417 .3925826 Coeff.= .3400833 .1501471 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.6574049 -37.9630615 -4.9342879 -.3752806 CGTF# 1 .9972426 -.3183693 -.1183922 -.0269474 CGTF# 2 .0092378 1.0407174 .4619956 .0956989 CGTF# 3 -.0015260 .0162658 -1.0856796 -.3240272 CGTF# 4 .0002723 -.0013146 -.0056844 1.0425611 P Symmetry 2P 3P 4P Orbital Energy = -32.9904953 -3.3279344 -.1881470 CGTF# 5 .9971343 .3832199 .0630431 CGTF# 6 .0080750 -1.0671381 -.2131017 CGTF# 7 -.0004153 -.0059351 1.0186342 D Symmetry 3D Orbital Energy = -.7577228 CGTF# 8 1.0000000 -------------------------------------------------------------------------------------- cu [Ar] 3d(10)4p(1) 2P (743/743/7) Nuclear Charge = 29.00 Symmetry Species S P D Number of CGTFs 3 3 1 Number of Closed Shells 3 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -1638.8074335723 Virial Ratio = -1.9999999590 Kinetic Energy = 1638.8075008382 Potential Energy = -3277.6149344105 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 172769.2025669 25915.2123413 5897.5233234 1668.2493699 543.6533747 Expnt.= 194.3649376 71.8464162 Coeff.= .0006335 .0048949 .0250995 .0973533 .2718307 Coeff.= .4635467 .2816432 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 419.6964872 129.8781282 20.0442230 8.1725573 Coeff.= -.0243283 -.1176225 .5954757 .4948826 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7456873 2.2125212 .8452498 Coeff.= -.2251366 .7307168 .4039144 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 3433.9864545 813.9665520 262.7518172 99.0842681 40.9035685 Expnt.= 17.7504493 7.5336574 Coeff.= .0010819 .0091446 .0467190 .1615474 .3533075 Coeff.= .4322986 .1816715 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 37.9110395 5.1089258 2.0224547 .7488564 Coeff.= -.0171377 .3230795 .5472895 .2529613 CGTF# 6: Type = 2p Primitives = 3 Expnt.= .1744028 .0560338 .0201284 Coeff.= .1625949 .5337190 .4355892 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 115.6870053 34.1673240 12.4087747 4.9263556 1.9419500 Expnt.= .7153771 .2351428 Coeff.= .0060598 .0418362 .1493332 .3067458 .3855352 Coeff.= .3331751 .1650447 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -328.8704375 -40.9011782 -5.0988648 CGTF# 1 .9972570 -.3196490 -.1188971 CGTF# 2 .0091528 1.0415381 .4602275 CGTF# 3 -.0014197 .0151103 -1.0867825 P Symmetry 2P 3P 4P Orbital Energy = -35.7039665 -3.4157746 -.1230543 CGTF# 4 .9971510 .3825218 .0359912 CGTF# 5 .0080348 -1.0675910 -.1190791 CGTF# 6 -.0002424 -.0037647 1.0057998 D Symmetry 3D Orbital Energy = -.5833574 CGTF# 7 1.0000000 -------------------------------------------------------------------------------------- Zn [Ar] 3d(10)4s(1)4p(1) 3P (7433/743/7) Nuclear Charge = 30.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 3 2 1 Number of Open Shells 1 1 0 Open Shell Occupation Numbers 1 1 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-06 Accuracy of Total Energy when optimized = 2.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -1777.7054910359 Virial Ratio = -1.9999999349 Kinetic Energy = 1777.7056068442 Potential Energy = -3555.4110978801 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 185702.5946841 27855.3376988 6339.0866555 1793.1812040 584.4596242 Expnt.= 208.9727300 77.2713435 Coeff.= .0006304 .0048707 .0249789 .0969360 .2709636 Coeff.= .4634342 .2830212 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 449.0102417 139.1107446 21.6655860 8.8714496 Coeff.= -.0245346 -.1182076 .5929124 .4977099 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.8662026 2.4416288 .9679426 Coeff.= -.2266599 .7158778 .4181480 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.0981329 .1450784 .0539480 Coeff.= -.1279575 .6411045 .4513165 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 3710.5733028 879.5412231 283.9864383 107.1453157 44.2765013 Expnt.= 19.2437972 8.1835808 Coeff.= .0010728 .0090765 .0464599 .1610766 .3531617 Coeff.= .4323379 .1818838 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 40.9236858 5.6327564 2.2608092 .8586392 Coeff.= -.0174385 .3178599 .5458513 .2559081 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .2372305 .0876589 .0328316 Coeff.= .2412936 .5523674 .3312448 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 137.5347236 40.7850261 14.9333345 5.9998434 2.4157423 Expnt.= .9216806 .3158064 Coeff.= .0053512 .0381204 .1403035 .3008054 .3913720 Coeff.= .3357814 .1498107 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -353.3519544 -44.4159304 -5.6950606 -.3920543 CGTF# 1 .9972020 -.3209983 -.1204261 -.0258305 CGTF# 2 .0093044 1.0414533 .4669201 .0908580 CGTF# 3 -.0015240 .0162101 -1.0876953 -.3052468 CGTF# 4 .0002562 -.0013163 -.0050045 1.0378422 P Symmetry 2P 3P 4P Orbital Energy = -38.9831271 -3.9009485 -.1879356 CGTF# 5 .9970188 .3882324 .0567823 CGTF# 6 .0083048 -1.0690745 -.1887431 CGTF# 7 -.0003865 -.0052202 1.0146006 D Symmetry 3D Orbital Energy = -.8438424 CGTF# 8 1.0000000 --------------------------------------------------------------------------------------