-------------------------------------------------------------------------------------------------------- SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D CHARGE = 21.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 1 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -1.80000000 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = 0.05714286 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = 0.05714286 *** FINAL SCF RESULTS *** E = -759.735143460 T = 759.735139808 V = -1519.470283268 V/T = -2.000000005 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -165.8997682 -19.0804748 -2.5672108 -0.2100167 1S 4.7818845d+06 0.0000045 -0.0000013 0.0000005 -0.0000001 1S 7.1614875d+05 0.0000346 -0.0000101 0.0000036 -0.0000008 1S 1.6309132d+05 0.0001819 -0.0000533 0.0000188 -0.0000045 1S 4.6215269d+04 0.0007676 -0.0002251 0.0000792 -0.0000188 1S 1.5080403d+04 0.0027887 -0.0008202 0.0002892 -0.0000687 1S 5.4457577d+03 0.0090212 -0.0026645 0.0009385 -0.0002220 1S 2.1247810d+03 0.0263192 -0.0078920 0.0027897 -0.0006637 1S 8.8134589d+02 0.0688121 -0.0212355 0.0075123 -0.0017765 1S 3.8404403d+02 0.1555964 -0.0514292 0.0183824 -0.0043856 1S 1.7414389d+02 0.2819643 -0.1064927 0.0384944 -0.0091084 1S 8.1489748d+01 0.3486378 -0.1738644 0.0652725 -0.0157303 1S 3.8690127d+01 0.2192331 -0.1530803 0.0598559 -0.0141009 1S 1.7135563d+01 0.0385440 0.1345302 -0.0572599 0.0131454 1S 8.3810873d+00 -0.0021598 0.5393141 -0.3123630 0.0810232 1S 4.0800590d+00 0.0017100 0.4314072 -0.4009922 0.1038266 1S 1.7970384d+00 -0.0007745 0.0654694 0.1663933 -0.0472917 1S 8.6075618d-01 0.0003207 -0.0021307 0.7145820 -0.2609165 1S 3.8910737d-01 -0.0001191 0.0016830 0.3798790 -0.2685469 1S 7.7072718d-02 0.0000232 -0.0001831 0.0095947 0.6457664 1S 2.9795887d-02 -0.0000097 0.0000764 -0.0026254 0.5257468 P 2P 3P BASIS/ORB.ENERGY -15.6680573 -1.5744213 2P 3.0349075d+03 0.0003967 -0.0001336 2P 7.1927593d+02 0.0034272 -0.0011517 2P 2.3293001d+02 0.0183097 -0.0062358 2P 8.8215584d+01 0.0700031 -0.0241870 2P 3.6798617d+01 0.1916623 -0.0690845 2P 1.6227017d+01 0.3538031 -0.1321923 2P 7.4064448d+00 0.3818328 -0.1554649 2P 3.4326423d+00 0.1636690 0.0412942 2P 1.5041091d+00 0.0145794 0.4278064 2P 6.4306773d-01 0.0004604 0.5110799 2P 2.5817896d-01 -0.0000231 0.1582319 D 3D BASIS/ORB.ENERGY -0.3436108 3D 1.1012131d+02 0.0009830 3D 3.2766162d+01 0.0079487 3D 1.2295402d+01 0.0335702 3D 5.0527250d+00 0.1000364 3D 2.2182701d+00 0.2128792 3D 9.8851230d-01 0.3154672 3D 4.3487101d-01 0.3476698 3D 1.8517233d-01 0.2581227 3D 7.3251723d-02 0.0883315 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.756 1.000 5 0.037 0.152 0.415 0.799 1.000 6 0.018 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.349 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.118 0.232 0.415 0.663 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.068 0.136 0.254 0.438 0.677 0.903 1.000 13 0.000 0.001 0.003 0.008 0.017 0.037 0.075 0.143 0.257 0.432 0.660 0.886 1.000 14 0.000 0.001 0.002 0.004 0.010 0.022 0.044 0.085 0.155 0.271 0.444 0.669 0.910 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.050 0.092 0.164 0.278 0.450 0.700 0.909 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.027 0.050 0.090 0.157 0.264 0.449 0.666 0.885 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.029 0.052 0.092 0.158 0.279 0.443 0.661 0.905 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.009 0.016 0.029 0.051 0.088 0.160 0.264 0.423 0.669 0.891 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.003 0.005 0.009 0.015 0.027 0.049 0.083 0.140 0.250 0.407 0.640 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.013 0.024 0.041 0.070 0.128 0.216 0.369 0.849 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.307 0.753 1.000 5 0.022 0.121 0.390 0.793 1.000 6 0.008 0.047 0.171 0.447 0.816 1.000 7 0.003 0.018 0.070 0.209 0.482 0.829 1.000 8 0.001 0.007 0.028 0.089 0.233 0.502 0.835 1.000 9 0.000 0.003 0.010 0.033 0.094 0.232 0.486 0.813 1.000 10 0.000 0.001 0.004 0.012 0.034 0.091 0.217 0.454 0.803 1.000 11 0.000 0.000 0.001 0.004 0.011 0.031 0.078 0.186 0.421 0.777 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.545 1.000 3 0.168 0.667 1.000 4 0.044 0.260 0.715 1.000 5 0.011 0.081 0.316 0.749 1.000 6 0.003 0.022 0.105 0.348 0.757 1.000 7 0.001 0.006 0.029 0.116 0.349 0.750 1.000 8 0.000 0.001 0.007 0.031 0.111 0.331 0.734 1.000 9 0.000 0.000 0.001 0.007 0.026 0.093 0.291 0.695 1.000 -------------------------------------------------------------------------------------------------------- TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F CHARGE = 22.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 2 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.80000000 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.10612245 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = 0.03673469 *** FINAL SCF RESULTS *** E = -848.405360947 T = 848.405359981 V = -1696.810720928 V/T = -2.000000001 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -183.2726154 -21.4227546 -2.8732713 -0.2206860 1S 5.2907325E+06 0.0000044 -0.0000013 0.0000005 -0.0000001 1S 7.9232400E+05 0.0000343 -0.0000101 0.0000036 -0.0000008 1S 1.8025787E+05 0.0001806 -0.0000534 0.0000191 -0.0000044 1S 5.1036766E+04 0.0007628 -0.0002255 0.0000806 -0.0000187 1S 1.6645747E+04 0.0027722 -0.0008222 0.0002942 -0.0000685 1S 6.0092689E+03 0.0089718 -0.0026724 0.0009552 -0.0002212 1S 2.3439756E+03 0.0261901 -0.0079191 0.0028409 -0.0006618 1S 9.7210820E+02 0.0685086 -0.0213233 0.0076559 -0.0017720 1S 4.2364078E+02 0.1550032 -0.0516717 0.0187487 -0.0043803 1S 1.9219068E+02 0.2811616 -0.1071394 0.0393268 -0.0091075 1S 9.0012039E+01 0.3484729 -0.1751611 0.0668238 -0.0157769 1S 4.2798469E+01 0.2204097 -0.1551475 0.0617237 -0.0142250 1S 1.9040131E+01 0.0392455 0.1338008 -0.0581199 0.0130207 1S 9.3502751E+00 -0.0021784 0.5412701 -0.3219719 0.0819972 1S 4.5683615E+00 0.0016980 0.4309238 -0.4043776 0.1023196 1S 2.0237580E+00 -0.0007687 0.0657221 0.1809101 -0.0501987 1S 9.6835392E-01 0.0003127 -0.0018562 0.7161497 -0.2588867 1S 4.3691460E-01 -0.0001147 0.0016306 0.3712937 -0.2546582 1S 8.5128540E-02 0.0000218 -0.0001685 0.0092123 0.6358885 1S 3.2325248E-02 -0.0000090 0.0000701 -0.0025158 0.5305687 P 2P 3P BASIS/ORB.ENERGY -17.7909818 -1.7949450 2P 3.4008710E+03 0.0003892 -0.0001339 2P 8.0600523E+02 0.0033670 -0.0011562 2P 2.6106850E+02 0.0180416 -0.0062772 2P 9.8927698E+01 0.0692753 -0.0244732 2P 4.1304187E+01 0.1907783 -0.0703326 2P 1.8244936E+01 0.3541736 -0.1357464 2P 8.3491857E+00 0.3823376 -0.1585847 2P 3.8790592E+00 0.1630877 0.0463442 2P 1.7104755E+00 0.0145995 0.4337559 2P 7.3338658E-01 0.0006150 0.5055714 2P 2.9460571E-01 0.0000011 0.1550809 D 3D BASIS/ORB.ENERGY -0.4405388 3D 1.3415273E+02 0.0009222 3D 3.9978162E+01 0.0076265 3D 1.5100525E+01 0.0331277 3D 6.2609447E+00 0.0998590 3D 2.7729626E+00 0.2151770 3D 1.2500572E+00 0.3199048 3D 5.5627752E-01 0.3472098 3D 2.3936466E-01 0.2491563 3D 9.5144997E-02 0.0810069 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.349 0.611 0.882 1.000 10 0.001 0.005 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.118 0.232 0.416 0.663 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.255 0.439 0.678 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.144 0.258 0.433 0.662 0.887 1.000 14 0.000 0.001 0.002 0.004 0.010 0.022 0.045 0.086 0.157 0.273 0.446 0.672 0.911 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.050 0.093 0.165 0.281 0.454 0.702 0.910 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.027 0.051 0.092 0.159 0.268 0.452 0.669 0.886 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.029 0.053 0.093 0.160 0.281 0.445 0.662 0.905 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.016 0.029 0.052 0.089 0.161 0.265 0.424 0.668 0.891 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.003 0.005 0.009 0.015 0.027 0.049 0.082 0.139 0.247 0.402 0.635 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.013 0.024 0.040 0.068 0.124 0.210 0.361 0.844 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.308 0.753 1.000 5 0.022 0.122 0.391 0.794 1.000 6 0.008 0.047 0.172 0.448 0.816 1.000 7 0.003 0.018 0.071 0.210 0.484 0.830 1.000 8 0.001 0.007 0.028 0.090 0.235 0.504 0.836 1.000 9 0.000 0.003 0.010 0.034 0.095 0.235 0.489 0.816 1.000 10 0.000 0.001 0.004 0.012 0.035 0.092 0.219 0.457 0.804 1.000 11 0.000 0.000 0.001 0.004 0.012 0.031 0.079 0.188 0.422 0.778 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.546 1.000 3 0.170 0.671 1.000 4 0.045 0.265 0.720 1.000 5 0.012 0.084 0.323 0.754 1.000 6 0.003 0.024 0.109 0.357 0.763 1.000 7 0.001 0.006 0.031 0.121 0.359 0.756 1.000 8 0.000 0.001 0.008 0.033 0.116 0.340 0.739 1.000 9 0.000 0.000 0.002 0.007 0.028 0.097 0.296 0.698 1.000 -------------------------------------------------------------------------------------------------------- VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F CHARGE = 23.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 3 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.46666667 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.07891156 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = -0.01541950 *** FINAL SCF RESULTS *** E = -942.883632698 T = 942.883630456 V = -1885.767263155 V/T = -2.000000002 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -201.5026736 -23.8744788 -3.1830428 -0.2304656 1S 5.8319890E+06 0.0000044 -0.0000013 0.0000005 -0.0000001 1S 8.7290684E+05 0.0000340 -0.0000101 0.0000037 -0.0000008 1S 1.9855651E+05 0.0001790 -0.0000533 0.0000193 -0.0000044 1S 5.6210168E+04 0.0007563 -0.0002253 0.0000814 -0.0000185 1S 1.8326484E+04 0.0027508 -0.0008220 0.0002976 -0.0000677 1S 6.6117439E+03 0.0089129 -0.0026748 0.0009672 -0.0002190 1S 2.5771401E+03 0.0260471 -0.0079352 0.0028798 -0.0006561 1S 1.0681776E+03 0.0682097 -0.0213915 0.0077698 -0.0017584 1S 4.6532272E+02 0.1545250 -0.0519097 0.0190584 -0.0043551 1S 2.1106423E+02 0.2807306 -0.1078316 0.0400604 -0.0090710 1S 9.8861109E+01 0.3486306 -0.1766104 0.0682421 -0.0157635 1S 4.7034216E+01 0.2212254 -0.1567864 0.0632497 -0.0142483 1S 2.0963376E+01 0.0395853 0.1353394 -0.0598714 0.0131032 1S 1.0333047E+01 -0.0022553 0.5441340 -0.3315280 0.0827524 1S 5.0644056E+00 0.0017004 0.4283132 -0.4047580 0.0999516 1S 2.2521704E+00 -0.0007695 0.0650596 0.1969471 -0.0534115 1S 1.0761949E+00 0.0003099 -0.0016271 0.7160543 -0.2553204 1S 4.8481810E-01 -0.0001120 0.0015754 0.3621028 -0.2420083 1S 9.2884312E-02 0.0000209 -0.0001555 0.0087796 0.6273723 1S 3.4712323E-02 -0.0000086 0.0000647 -0.0023990 0.5343958 P 2P 3P BASIS/ORB.ENERGY -20.0222650 -2.0190650 2P 3.7817979E+03 0.0003836 -0.0001342 2P 8.9626035E+02 0.0033221 -0.0011606 2P 2.9035066E+02 0.0178457 -0.0063154 2P 1.1008007E+02 0.0687674 -0.0247290 2P 4.5998551E+01 0.1902781 -0.0714254 2P 2.0349611E+01 0.3547628 -0.1388119 2P 9.3332976E+00 0.3825621 -0.1609011 2P 4.3443844E+00 0.1621871 0.0513811 2P 1.9249072E+00 0.0145510 0.4385001 2P 8.2682494E-01 0.0007556 0.5005844 2P 3.3221090E-01 0.0000214 0.1526259 D 3D BASIS/ORB.ENERGY -0.5094856 3D 1.5568903E+02 0.0009086 3D 4.6446801E+01 0.0076074 3D 1.7607396E+01 0.0335966 3D 7.3430499E+00 0.1018064 3D 3.2688205E+00 0.2190178 3D 1.4810032E+00 0.3230088 3D 6.6123819E-01 0.3447646 3D 2.8482373E-01 0.2430276 3D 1.1288644E-01 0.0777844 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.829 1.000 7 0.009 0.036 0.107 0.262 0.533 0.852 1.000 8 0.004 0.018 0.056 0.141 0.308 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.173 0.349 0.611 0.882 1.000 10 0.001 0.005 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.118 0.232 0.416 0.663 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.255 0.439 0.678 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.144 0.259 0.434 0.662 0.888 1.000 14 0.000 0.001 0.002 0.004 0.010 0.022 0.045 0.086 0.157 0.274 0.448 0.674 0.912 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.051 0.094 0.166 0.283 0.456 0.705 0.911 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.028 0.052 0.092 0.160 0.270 0.455 0.671 0.887 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.054 0.094 0.161 0.283 0.447 0.663 0.905 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.016 0.030 0.052 0.090 0.162 0.266 0.424 0.667 0.890 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.003 0.005 0.009 0.015 0.026 0.048 0.081 0.137 0.244 0.398 0.630 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.013 0.023 0.039 0.067 0.121 0.205 0.353 0.840 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.308 0.753 1.000 5 0.022 0.122 0.391 0.794 1.000 6 0.008 0.047 0.172 0.449 0.817 1.000 7 0.003 0.018 0.071 0.211 0.485 0.831 1.000 8 0.001 0.007 0.029 0.090 0.236 0.506 0.837 1.000 9 0.000 0.003 0.011 0.034 0.097 0.237 0.492 0.817 1.000 10 0.000 0.001 0.004 0.012 0.036 0.093 0.221 0.460 0.805 1.000 11 0.000 0.000 0.001 0.004 0.012 0.032 0.080 0.189 0.423 0.778 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.546 1.000 3 0.171 0.673 1.000 4 0.046 0.268 0.723 1.000 5 0.012 0.086 0.327 0.756 1.000 6 0.003 0.024 0.112 0.361 0.765 1.000 7 0.001 0.006 0.032 0.124 0.362 0.758 1.000 8 0.000 0.001 0.008 0.034 0.118 0.341 0.740 1.000 9 0.000 0.000 0.002 0.007 0.028 0.097 0.295 0.696 1.000 -------------------------------------------------------------------------------------------------------- CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S CHARGE = 24.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 3 2 0 NUMBER OF OPEN SHELLS 1 0 1 OPEN SHELL OCCUPATION NUMBER 1 0 5 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 J( 2, 0, 0) = 0.00000000 K( 2, 0, 2) = -0.20000000 J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.20000000 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.05714286 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = -0.05714286 *** FINAL SCF RESULTS *** E = -1043.355534159 T = 1043.355520544 V = -2086.711054703 V/T = -2.000000013 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -220.3861917 -26.2093995 -3.2849482 -0.2219288 1S 6.1720976d+06 0.0000045 -0.0000014 0.0000005 -0.0000001 1S 9.2415390d+05 0.0000352 -0.0000106 0.0000038 -0.0000008 1S 2.1026203d+05 0.0001854 -0.0000556 0.0000201 -0.0000043 1S 5.9532035d+04 0.0007834 -0.0002349 0.0000850 -0.0000179 1S 1.9415376d+04 0.0028471 -0.0008568 0.0003106 -0.0000657 1S 7.0083170d+03 0.0092137 -0.0027844 0.0010075 -0.0002122 1S 2.7335326d+03 0.0268775 -0.0082513 0.0029992 -0.0006355 1S 1.1338203d+03 0.0701893 -0.0221947 0.0080676 -0.0016985 1S 4.9431488d+02 0.1582256 -0.0537245 0.0197702 -0.0042014 1S 2.2442243d+02 0.2849137 -0.1109722 0.0412879 -0.0086982 1S 1.0523054d+02 0.3478264 -0.1799446 0.0698804 -0.0150118 1S 5.0115627d+01 0.2142947 -0.1529510 0.0618254 -0.0129568 1S 2.2195679d+01 0.0361744 0.1585355 -0.0710120 0.0146379 1S 1.0955672d+01 -0.0023524 0.5586303 -0.3530120 0.0818600 1S 5.3706163d+00 0.0015722 0.4049677 -0.3818183 0.0881479 1S 2.3352455d+00 -0.0006996 0.0542860 0.2701543 -0.0705885 1S 1.1016149d+00 0.0002803 -0.0018304 0.7059643 -0.2425842 1S 4.8661229d-01 -0.0000995 0.0014261 0.3117417 -0.1928463 1S 8.9632295d-02 0.0000192 -0.0000360 0.0068730 0.5998721 1S 3.3424357d-02 -0.0000079 0.0001659 -0.0020480 0.5434399 P 2P 3P BASIS/ORB.ENERGY -22.1395596 -2.0507002 2P 4.0683089d+03 0.0003974 -0.0001393 2P 9.6413910d+02 0.0034410 -0.0012061 2P 3.1233108d+02 0.0184848 -0.0065588 2P 1.1842887d+02 0.0711489 -0.0257014 2P 4.9495233d+01 0.1960633 -0.0739287 2P 2.1899634d+01 0.3617606 -0.1428021 2P 1.0046761d+01 0.3790373 -0.1582953 2P 4.6619640d+00 0.1509809 0.0709664 2P 2.0710410d+00 0.0121073 0.4483026 2P 8.8228347d-01 0.0010525 0.4842877 2P 3.4823660d-01 0.0000564 0.1504166 D 3D BASIS/ORB.ENERGY -0.3734080 3D 1.5077374d+02 0.0011684 3D 4.4967010d+01 0.0095574 3D 1.6944101d+01 0.0409867 3D 7.0297510d+00 0.1199372 3D 3.0976337d+00 0.2388955 3D 1.3729374d+00 0.3245695 3D 5.9131412d-01 0.3273466 3D 2.4189382d-01 0.2404227 3D 9.1204652d-02 0.0905139 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.349 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.119 0.232 0.416 0.664 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.256 0.440 0.679 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.144 0.258 0.433 0.661 0.886 1.000 14 0.000 0.001 0.002 0.004 0.010 0.022 0.045 0.086 0.157 0.273 0.447 0.672 0.912 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.026 0.051 0.094 0.166 0.282 0.455 0.705 0.911 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.014 0.027 0.051 0.091 0.157 0.265 0.450 0.664 0.881 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.029 0.052 0.091 0.156 0.277 0.437 0.652 0.902 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.028 0.050 0.086 0.156 0.256 0.410 0.657 0.885 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.008 0.014 0.025 0.045 0.076 0.128 0.232 0.383 0.617 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.022 0.037 0.062 0.115 0.197 0.344 0.839 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.685 1.000 4 0.063 0.308 0.753 1.000 5 0.022 0.122 0.392 0.794 1.000 6 0.008 0.047 0.172 0.449 0.817 1.000 7 0.003 0.018 0.071 0.211 0.486 0.831 1.000 8 0.001 0.007 0.028 0.090 0.236 0.505 0.835 1.000 9 0.000 0.003 0.011 0.034 0.097 0.237 0.492 0.818 1.000 10 0.000 0.001 0.004 0.012 0.035 0.093 0.219 0.458 0.802 1.000 11 0.000 0.000 0.001 0.004 0.011 0.031 0.078 0.184 0.413 0.770 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.546 1.000 3 0.170 0.670 1.000 4 0.045 0.264 0.720 1.000 5 0.012 0.083 0.321 0.751 1.000 6 0.003 0.023 0.106 0.348 0.754 1.000 7 0.001 0.006 0.028 0.112 0.338 0.740 1.000 8 0.000 0.001 0.006 0.028 0.100 0.307 0.713 1.000 9 0.000 0.000 0.001 0.005 0.021 0.079 0.260 0.670 1.000 -------------------------------------------------------------------------------------------------------- MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S CHARGE = 25.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 5 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.20000000 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.05714286 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = -0.05714286 *** FINAL SCF RESULTS *** E = -1149.865387757 T = 1149.865378688 V = -2299.730766445 V/T = -2.000000008 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -240.5337996 -29.1092647 -3.8164667 -0.2477340 1S 6.8969413d+06 0.0000044 -0.0000013 0.0000005 -0.0000001 1S 1.0329295d+06 0.0000340 -0.0000102 0.0000038 -0.0000008 1S 2.3515659d+05 0.0001786 -0.0000539 0.0000198 -0.0000043 1S 6.6646860d+04 0.0007533 -0.0002273 0.0000835 -0.0000181 1S 2.1754558d+04 0.0027359 -0.0008281 0.0003048 -0.0000662 1S 7.8567090d+03 0.0088547 -0.0026920 0.0009896 -0.0002138 1S 3.0649691d+03 0.0258621 -0.0079816 0.0029450 -0.0006404 1S 1.2712628d+03 0.0677240 -0.0215191 0.0079475 -0.0017163 1S 5.5418559d+02 0.1535530 -0.0522722 0.0195201 -0.0042578 1S 2.5157502d+02 0.2795616 -0.1088575 0.0411538 -0.0088925 1S 1.1794621d+02 0.3486760 -0.1789165 0.0704243 -0.0155322 1S 5.6195038d+01 0.2230235 -0.1599092 0.0658589 -0.0141595 1S 2.5141012d+01 0.0403788 0.1371470 -0.0624858 0.0130584 1S 1.2463972d+01 -0.0023740 0.5488043 -0.3464542 0.0826955 1S 6.1348453d+00 0.0017009 0.4247742 -0.4036309 0.0948319 1S 2.7425271d+00 -0.0007647 0.0641187 0.2213441 -0.0574594 1S 1.3046153d+00 0.0003023 -0.0012532 0.7146001 -0.2448431 1S 5.8460171d-01 -0.0001063 0.0014814 0.3486167 -0.2220919 1S 1.0753438d-01 0.0000192 -0.0001353 0.0080425 0.6128641 1S 3.9108924d-02 -0.0000079 0.0000565 -0.0022245 0.5401596 P 2P 3P BASIS/ORB.ENERGY -24.8123197 -2.4793310 2P 4.5903067d+03 0.0003760 -0.0001348 2P 1.0878160d+03 0.0032617 -0.0011690 2P 3.5249282d+02 0.0175929 -0.0063846 2P 1.3375097d+02 0.0681821 -0.0251767 2P 5.5966887d+01 0.1900373 -0.0732889 2P 2.4823398d+01 0.3563352 -0.1438863 2P 1.1427156d+01 0.3824368 -0.1638498 2P 5.3328289d+00 0.1598648 0.0610929 2P 2.3787387d+00 0.0143434 0.4454996 2P 1.0236271d+00 0.0009939 0.4918409 2P 4.1123216d-01 0.0000531 0.1491168 D 3D BASIS/ORB.ENERGY -0.6386746 3D 1.9961730d+02 0.0009032 3D 5.9652331d+01 0.0076862 3D 2.2717356d+01 0.0347381 3D 9.5501750d+00 0.1059935 3D 4.2792820d+00 0.2260813 3D 1.9492073d+00 0.3274469 3D 8.7246962d-01 0.3398670 3D 3.7547454d-01 0.2337885 3D 1.4794981d-01 0.0735626 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.756 1.000 5 0.037 0.152 0.415 0.800 1.000 6 0.018 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.350 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.119 0.232 0.416 0.664 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.256 0.440 0.679 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.145 0.260 0.436 0.664 0.889 1.000 14 0.000 0.001 0.002 0.005 0.010 0.022 0.045 0.087 0.159 0.276 0.451 0.677 0.913 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.051 0.095 0.168 0.285 0.460 0.708 0.912 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.028 0.052 0.094 0.163 0.273 0.460 0.674 0.888 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.054 0.095 0.163 0.285 0.448 0.663 0.904 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.017 0.030 0.052 0.091 0.163 0.266 0.423 0.664 0.889 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.005 0.008 0.015 0.026 0.047 0.079 0.133 0.235 0.386 0.617 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.022 0.037 0.063 0.114 0.195 0.338 0.832 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.063 0.308 0.754 1.000 5 0.022 0.122 0.392 0.794 1.000 6 0.008 0.047 0.173 0.450 0.818 1.000 7 0.003 0.019 0.072 0.213 0.488 0.832 1.000 8 0.001 0.007 0.029 0.091 0.239 0.509 0.838 1.000 9 0.000 0.003 0.011 0.035 0.098 0.240 0.496 0.820 1.000 10 0.000 0.001 0.004 0.013 0.036 0.095 0.224 0.463 0.806 1.000 11 0.000 0.000 0.001 0.004 0.012 0.032 0.081 0.191 0.423 0.778 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.547 1.000 3 0.173 0.675 1.000 4 0.047 0.273 0.727 1.000 5 0.013 0.088 0.333 0.760 1.000 6 0.003 0.025 0.115 0.366 0.768 1.000 7 0.001 0.007 0.033 0.126 0.366 0.759 1.000 8 0.000 0.002 0.008 0.034 0.119 0.342 0.739 1.000 9 0.000 0.000 0.002 0.007 0.028 0.096 0.293 0.693 1.000 -------------------------------------------------------------------------------------------------------- IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D CHARGE = 26.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 6 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.13333333 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.02222222 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = -0.02222222 *** FINAL SCF RESULTS *** E = -1262.442698923 T = 1262.442692373 V = -2524.885391296 V/T = -2.000000005 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -261.3731986 -31.9352768 -4.1692257 -0.2580238 1S 7.4828554d+06 0.0000044 -0.0000013 0.0000005 -0.0000001 1S 1.1202498d+06 0.0000339 -0.0000103 0.0000038 -0.0000008 1S 2.5500567d+05 0.0001781 -0.0000541 0.0000200 -0.0000043 1S 7.2270596d+04 0.0007514 -0.0002280 0.0000844 -0.0000180 1S 2.3592215d+04 0.0027283 -0.0008305 0.0003080 -0.0000660 1S 8.5223355d+03 0.0088263 -0.0026985 0.0009995 -0.0002131 1S 3.3261679d+03 0.0257607 -0.0079949 0.0029726 -0.0006379 1S 1.3805240d+03 0.0674173 -0.0215431 0.0080179 -0.0017080 1S 6.0226675d+02 0.1528693 -0.0523321 0.0196956 -0.0042402 1S 2.7359182d+02 0.2786811 -0.1091199 0.0415856 -0.0088630 1S 1.2834179d+02 0.3486798 -0.1797694 0.0713548 -0.0155381 1S 6.1188823d+01 0.2243147 -0.1616163 0.0671933 -0.0142403 1S 2.7429037d+01 0.0409751 0.1367418 -0.0631341 0.0129759 1S 1.3630694d+01 -0.0024266 0.5502745 -0.3524425 0.0831773 1S 6.7191997d+00 0.0017084 0.4245204 -0.4041954 0.0934541 1S 3.0086294d+00 -0.0007669 0.0641232 0.2302068 -0.0586456 1S 1.4304214d+00 0.0003026 -0.0011796 0.7144651 -0.2436704 1S 6.4011010d-01 -0.0001052 0.0014662 0.3435258 -0.2139420 1S 1.1664131d-01 0.0000188 -0.0001294 0.0079125 0.6061947 1S 4.1807244d-02 -0.0000077 0.0000540 -0.0021725 0.5444060 P 2P 3P BASIS/ORB.ENERGY -27.4134032 -2.7419623 2P 5.0205601d+03 0.0003731 -0.0001353 2P 1.1898254d+03 0.0032386 -0.0011745 2P 3.8558756d+02 0.0174986 -0.0064248 2P 1.4636046d+02 0.0679798 -0.0254115 2P 6.1279634d+01 0.1900447 -0.0742146 2P 2.7209812d+01 0.3571227 -0.1463043 2P 1.2544871d+01 0.3822984 -0.1651852 2P 5.8602717d+00 0.1587289 0.0657162 2P 2.6211288d+00 0.0142017 0.4495073 2P 1.1292994d+00 0.0010832 0.4878728 2P 4.5312830d-01 0.0000718 0.1462708 D 3D BASIS/ORB.ENERGY -0.6466801 3D 2.1714352d+02 0.0009475 3D 6.4927929d+01 0.0080766 3D 2.4741283d+01 0.0365915 3D 1.0420545d+01 0.1112351 3D 4.6729190d+00 0.2327618 3D 2.1235331d+00 0.3290485 3D 9.4477537d-01 0.3346282 3D 4.0249248d-01 0.2298259 3D 1.5657504d-01 0.0742418 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.756 1.000 5 0.037 0.152 0.415 0.800 1.000 6 0.018 0.072 0.210 0.482 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.577 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.350 0.612 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.205 0.386 0.641 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.119 0.233 0.417 0.664 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.256 0.440 0.680 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.145 0.261 0.437 0.665 0.889 1.000 14 0.000 0.001 0.002 0.005 0.011 0.023 0.046 0.087 0.160 0.277 0.452 0.678 0.914 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.052 0.095 0.169 0.287 0.461 0.709 0.912 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.028 0.053 0.094 0.164 0.275 0.461 0.675 0.889 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.055 0.095 0.163 0.286 0.449 0.664 0.904 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.017 0.030 0.053 0.091 0.163 0.266 0.423 0.663 0.889 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.005 0.008 0.015 0.026 0.047 0.079 0.132 0.233 0.384 0.614 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.022 0.037 0.062 0.112 0.191 0.332 0.828 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.063 0.308 0.754 1.000 5 0.022 0.122 0.393 0.795 1.000 6 0.008 0.048 0.173 0.451 0.818 1.000 7 0.003 0.019 0.072 0.214 0.489 0.833 1.000 8 0.001 0.007 0.029 0.092 0.239 0.510 0.838 1.000 9 0.000 0.003 0.011 0.035 0.099 0.241 0.497 0.821 1.000 10 0.000 0.001 0.004 0.013 0.037 0.096 0.225 0.465 0.806 1.000 11 0.000 0.000 0.001 0.004 0.012 0.032 0.082 0.191 0.423 0.777 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.548 1.000 3 0.173 0.675 1.000 4 0.047 0.273 0.728 1.000 5 0.013 0.089 0.334 0.760 1.000 6 0.003 0.025 0.115 0.365 0.767 1.000 7 0.001 0.007 0.033 0.125 0.362 0.756 1.000 8 0.000 0.002 0.008 0.033 0.116 0.336 0.734 1.000 9 0.000 0.000 0.002 0.007 0.026 0.092 0.285 0.686 1.000 -------------------------------------------------------------------------------------------------------- COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F CHARGE = 27.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 7 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.08571429 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.01449396 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = -0.00283215 *** FINAL SCF RESULTS *** E = -1381.413476611 T = 1381.413478641 V = -2762.826955252 V/T = -1.999999999 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -283.0652493 -34.8680544 -4.5240410 -0.2672438 1S 8.1274849d+06 0.0000043 -0.0000013 0.0000005 -0.0000001 1S 1.2169310d+06 0.0000336 -0.0000102 0.0000038 -0.0000008 1S 2.7685855d+05 0.0001768 -0.0000539 0.0000201 -0.0000042 1S 7.8395837d+04 0.0007469 -0.0002278 0.0000848 -0.0000178 1S 2.5572818d+04 0.0027142 -0.0008304 0.0003098 -0.0000653 1S 9.2333529d+03 0.0087846 -0.0026995 0.0010060 -0.0002110 1S 3.6026625d+03 0.0256501 -0.0080012 0.0029932 -0.0006322 1S 1.4948916d+03 0.0671815 -0.0215781 0.0080803 -0.0016935 1S 6.5195740d+02 0.1525171 -0.0524835 0.0198766 -0.0042116 1S 2.9608982d+02 0.2784056 -0.1096062 0.0420416 -0.0088151 1S 1.3889200d+02 0.3488316 -0.1808111 0.0722659 -0.0154919 1S 6.6246027d+01 0.2248757 -0.1627926 0.0682121 -0.0142154 1S 2.9739316d+01 0.0411817 0.1381078 -0.0645464 0.0130386 1S 1.4808276d+01 -0.0024608 0.5524370 -0.3587157 0.0834296 1S 7.3091632d+00 0.0016985 0.4226615 -0.4027417 0.0914023 1S 3.2745812d+00 -0.0007606 0.0634558 0.2409091 -0.0602315 1S 1.5556182d+00 0.0002995 -0.0011195 0.7132143 -0.2409640 1S 6.9531715d-01 -0.0001030 0.0014435 0.3375020 -0.2059496 1S 1.2522692d-01 0.0000182 -0.0001237 0.0076931 0.6001158 1S 4.4300847d-02 -0.0000074 0.0000516 -0.0021068 0.5478557 P 2P 3P BASIS/ORB.ENERGY -30.1198261 -3.0059726 2P 5.4706708d+03 0.0003704 -0.0001356 2P 1.2964285d+03 0.0032173 -0.0011781 2P 4.2017667d+02 0.0174103 -0.0064536 2P 1.5954076d+02 0.0677890 -0.0255960 2P 6.6833344d+01 0.1900462 -0.0749832 2P 2.9705624d+01 0.3578236 -0.1483604 2P 1.3714338d+01 0.3821418 -0.1661747 2P 6.4119967d+00 0.1577574 0.0697897 2P 2.8739016d+00 0.0141058 0.4524569 2P 1.2390050d+00 0.0011636 0.4844449 2P 4.9661303d-01 0.0000881 0.1443564 D 3D BASIS/ORB.ENERGY -0.6751757 3D 2.3750142d+02 0.0009718 3D 7.1059921d+01 0.0083082 3D 2.7105622d+01 0.0378052 3D 1.1440801d+01 0.1147549 3D 5.1365174d+00 0.2372298 3D 2.3323545d+00 0.3301672 3D 1.0343418d+00 0.3310873 3D 4.3801404d-01 0.2267233 3D 1.6898561d-01 0.0742589 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.350 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.386 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.119 0.233 0.417 0.664 0.900 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.137 0.256 0.440 0.680 0.904 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.077 0.145 0.261 0.437 0.665 0.889 1.000 14 0.000 0.001 0.002 0.005 0.011 0.023 0.046 0.088 0.160 0.278 0.453 0.679 0.915 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.052 0.096 0.170 0.288 0.463 0.710 0.912 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.029 0.053 0.095 0.164 0.276 0.462 0.676 0.889 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.055 0.096 0.164 0.287 0.449 0.664 0.903 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.017 0.030 0.053 0.091 0.163 0.266 0.423 0.663 0.888 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.005 0.008 0.015 0.026 0.046 0.078 0.131 0.231 0.381 0.610 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.021 0.036 0.061 0.110 0.188 0.327 0.824 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.063 0.308 0.754 1.000 5 0.022 0.123 0.393 0.795 1.000 6 0.008 0.048 0.174 0.451 0.819 1.000 7 0.003 0.019 0.072 0.214 0.490 0.833 1.000 8 0.001 0.007 0.029 0.092 0.240 0.511 0.838 1.000 9 0.000 0.003 0.011 0.036 0.100 0.242 0.498 0.822 1.000 10 0.000 0.001 0.004 0.013 0.037 0.096 0.226 0.466 0.807 1.000 11 0.000 0.000 0.001 0.004 0.012 0.033 0.082 0.192 0.423 0.777 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.548 1.000 3 0.174 0.676 1.000 4 0.048 0.275 0.729 1.000 5 0.013 0.089 0.335 0.761 1.000 6 0.003 0.026 0.116 0.366 0.767 1.000 7 0.001 0.007 0.033 0.125 0.360 0.755 1.000 8 0.000 0.002 0.008 0.033 0.114 0.332 0.731 1.000 9 0.000 0.000 0.002 0.007 0.026 0.090 0.280 0.682 1.000 -------------------------------------------------------------------------------------------------------- NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F CHARGE = 28.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 0 NUMBER OF OPEN SHELLS 0 0 1 OPEN SHELL OCCUPATION NUMBER 0 0 8 OPEN-SHELL ENERGY COEFFICIENTS J( 2, 2, 0) = 0.00000000 K( 2, 2, 0) = -0.05000000 J( 2, 2, 2) = 0.00000000 K( 2, 2, 2) = -0.00663265 J( 2, 2, 4) = 0.00000000 K( 2, 2, 4) = 0.00229592 *** FINAL SCF RESULTS *** E = -1506.869711565 T = 1506.869731689 V = -3013.739443253 V/T = -1.999999987 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -305.6187425 -37.9175122 -4.8875495 -0.2760522 1S 8.6900815d+06 0.0000044 -0.0000013 0.0000005 -0.0000001 1S 1.3012542d+06 0.0000339 -0.0000104 0.0000039 -0.0000008 1S 2.9616801d+05 0.0001780 -0.0000546 0.0000204 -0.0000042 1S 8.3931628d+04 0.0007510 -0.0002301 0.0000862 -0.0000178 1S 2.7402652d+04 0.0027257 -0.0008378 0.0003142 -0.0000652 1S 9.9027873d+03 0.0088123 -0.0027208 0.0010192 -0.0002103 1S 3.8665002d+03 0.0257131 -0.0080595 0.0030307 -0.0006299 1S 1.6052159d+03 0.0673057 -0.0217254 0.0081785 -0.0016863 1S 7.0044823d+02 0.1526901 -0.0528235 0.0201131 -0.0041940 1S 3.1831765d+02 0.2784889 -0.1102826 0.0425416 -0.0087748 1S 1.4943268d+02 0.3486200 -0.1818515 0.0731233 -0.0154305 1S 7.1343587d+01 0.2245967 -0.1633287 0.0689243 -0.0141232 1S 3.2070080d+01 0.0410815 0.1407442 -0.0665947 0.0132353 1S 1.6005063d+01 -0.0024989 0.5545364 -0.3647052 0.0835721 1S 7.9134911d+00 0.0016881 0.4197709 -0.4002842 0.0891593 1S 3.5524034d+00 -0.0007536 0.0626544 0.2505037 -0.0614807 1S 1.6855190d+00 0.0002952 -0.0009903 0.7118538 -0.2378779 1S 7.5229194d-01 -0.0001006 0.0014050 0.3323821 -0.1988118 1S 1.3375995d-01 0.0000175 -0.0001157 0.0074935 0.5945110 1S 4.6740775d-02 -0.0000071 0.0000483 -0.0020508 0.5509431 P 2P 3P BASIS/ORB.ENERGY -32.9413445 -3.2773657 2P 5.9376804d+03 0.0003682 -0.0001359 2P 1.4070620d+03 0.0031996 -0.0011815 2P 4.5607476d+02 0.0173390 -0.0064805 2P 1.7322250d+02 0.0676470 -0.0257663 2P 7.2600504d+01 0.1901170 -0.0756874 2P 3.2299176d+01 0.3585185 -0.1502181 2P 1.4930386d+01 0.3819221 -0.1669361 2P 6.9857092d+00 0.1568020 0.0736153 2P 3.1363852d+00 0.0140151 0.4549810 2P 1.3527433d+00 0.0012345 0.4812960 2P 5.4162683d-01 0.0001030 0.1427265 D 3D BASIS/ORB.ENERGY -0.7066507 3D 2.5921026d+02 0.0009896 3D 7.7609926d+01 0.0084842 3D 2.9636116d+01 0.0387734 3D 1.2534945d+01 0.1175685 3D 5.6341648d+00 0.2407408 3D 2.5569081d+00 0.3310213 3D 1.1309157d+00 0.3282795 3D 4.7644074d-01 0.2242447 3D 1.8244327d-01 0.0743189 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.330 0.756 1.000 5 0.037 0.152 0.416 0.800 1.000 6 0.018 0.072 0.211 0.482 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.577 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.350 0.612 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.205 0.386 0.641 0.893 1.000 11 0.001 0.003 0.010 0.024 0.056 0.119 0.233 0.417 0.664 0.901 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.138 0.256 0.441 0.680 0.905 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.077 0.146 0.262 0.438 0.666 0.890 1.000 14 0.000 0.001 0.002 0.005 0.011 0.023 0.046 0.088 0.161 0.279 0.455 0.681 0.915 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.052 0.096 0.171 0.289 0.464 0.711 0.913 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.029 0.053 0.096 0.165 0.277 0.464 0.677 0.889 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.009 0.016 0.031 0.055 0.096 0.165 0.288 0.450 0.664 0.903 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.017 0.030 0.053 0.092 0.164 0.267 0.423 0.662 0.888 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.005 0.008 0.015 0.025 0.046 0.077 0.129 0.229 0.377 0.606 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.021 0.035 0.060 0.108 0.184 0.322 0.820 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.063 0.309 0.754 1.000 5 0.022 0.123 0.393 0.795 1.000 6 0.008 0.048 0.174 0.452 0.819 1.000 7 0.003 0.019 0.073 0.215 0.491 0.834 1.000 8 0.001 0.007 0.029 0.093 0.241 0.511 0.839 1.000 9 0.000 0.003 0.011 0.036 0.100 0.243 0.499 0.823 1.000 10 0.000 0.001 0.004 0.013 0.037 0.097 0.226 0.467 0.807 1.000 11 0.000 0.000 0.001 0.004 0.012 0.033 0.082 0.192 0.423 0.776 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.548 1.000 3 0.174 0.677 1.000 4 0.048 0.276 0.730 1.000 5 0.013 0.090 0.337 0.761 1.000 6 0.003 0.026 0.116 0.366 0.766 1.000 7 0.001 0.007 0.033 0.124 0.359 0.753 1.000 8 0.000 0.001 0.008 0.032 0.113 0.329 0.728 1.000 9 0.000 0.000 0.001 0.007 0.025 0.088 0.275 0.678 1.000 -------------------------------------------------------------------------------------------------------- COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S CHARGE = 29.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 3 2 1 NUMBER OF OPEN SHELLS 1 0 0 OPEN SHELL OCCUPATION NUMBER 1 0 0 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 *** FINAL SCF RESULTS *** E = -1638.962283794 T = 1638.962265961 V = -3277.924549755 V/T = -2.000000011 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -328.7925783 -40.8185148 -5.0115583 -0.2382957 1S 9.1398231d+06 0.0000045 -0.0000014 0.0000005 -0.0000001 1S 1.3682990d+06 0.0000347 -0.0000107 0.0000040 -0.0000007 1S 3.1127754d+05 0.0001828 -0.0000563 0.0000211 -0.0000037 1S 8.8161341d+04 0.0007718 -0.0002375 0.0000888 -0.0000154 1S 2.8762972d+04 0.0028041 -0.0008658 0.0003243 -0.0000563 1S 1.0383738d+04 0.0090782 -0.0028152 0.0010528 -0.0001819 1S 4.0494828d+03 0.0265109 -0.0083523 0.0031378 -0.0005452 1S 1.6792376d+03 0.0693648 -0.0225162 0.0084622 -0.0014619 1S 7.3206037d+02 0.1568308 -0.0547045 0.0208234 -0.0036283 1S 3.3250681d+02 0.2835672 -0.1136065 0.0437837 -0.0075716 1S 1.5609025d+02 0.3482537 -0.1852866 0.0746753 -0.0131494 1S 7.4538982d+01 0.2166715 -0.1582668 0.0667779 -0.0115160 1S 3.3230429d+01 0.0369534 0.1678404 -0.0804137 0.0137606 1S 1.6575664d+01 -0.0025873 0.5687205 -0.3859325 0.0734021 1S 8.1861197d+00 0.0015548 0.3932909 -0.3708168 0.0693614 1S 3.5976933d+00 -0.0006762 0.0513641 0.3227175 -0.0693389 1S 1.6782720d+00 0.0002588 -0.0010381 0.7030075 -0.1935280 1S 7.3197908d-01 -0.0000845 0.0012177 0.2784777 -0.1509588 1S 1.1022280d-01 0.0000140 -0.0000942 0.0050498 0.5583025 1S 3.8783706d-02 -0.0000061 0.0000406 -0.0013423 0.5590387 P 2P 3P BASIS/ORB.ENERGY -35.6174206 -3.3243738 2P 6.2763065d+03 0.0003813 -0.0001406 2P 1.4873219d+03 0.0033120 -0.0012234 2P 4.8207208d+02 0.0179404 -0.0067042 2P 1.8309890d+02 0.0698766 -0.0266514 2P 7.6739892d+01 0.1954802 -0.0779320 2P 3.4137484d+01 0.3646717 -0.1534888 2P 1.5773843d+01 0.3784021 -0.1634771 2P 7.3530369d+00 0.1472507 0.0910131 2P 3.3011626d+00 0.0119390 0.4628286 2P 1.4135605d+00 0.0014063 0.4679817 2P 5.5657782d-01 0.0001322 0.1390093 D 3D BASIS/ORB.ENERGY -0.4908318 3D 2.4912421d+02 0.0012461 3D 7.4572328d+01 0.0104741 3D 2.8349338d+01 0.0465143 3D 1.1935426d+01 0.1355665 3D 5.3108813d+00 0.2585576 3D 2.3617369d+00 0.3312666 3D 1.0116754d+00 0.3134018 3D 4.0661468d-01 0.2194145 3D 1.4726709d-01 0.0835783 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.576 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.349 0.611 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.204 0.385 0.640 0.892 1.000 11 0.001 0.003 0.009 0.024 0.056 0.119 0.232 0.417 0.664 0.901 1.000 12 0.000 0.002 0.005 0.014 0.032 0.069 0.138 0.256 0.441 0.680 0.905 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.076 0.145 0.260 0.436 0.664 0.888 1.000 14 0.000 0.001 0.002 0.005 0.011 0.023 0.045 0.087 0.160 0.277 0.452 0.678 0.915 1.000 15 0.000 0.000 0.001 0.003 0.006 0.013 0.027 0.052 0.096 0.169 0.287 0.462 0.711 0.913 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.028 0.052 0.093 0.162 0.271 0.458 0.670 0.884 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.016 0.030 0.053 0.093 0.159 0.280 0.439 0.651 0.899 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.009 0.016 0.029 0.050 0.087 0.157 0.255 0.407 0.649 0.882 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.007 0.012 0.021 0.039 0.065 0.110 0.198 0.334 0.554 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.003 0.006 0.010 0.018 0.030 0.051 0.093 0.162 0.289 0.822 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.063 0.309 0.754 1.000 5 0.022 0.123 0.393 0.795 1.000 6 0.008 0.048 0.174 0.452 0.819 1.000 7 0.003 0.019 0.073 0.215 0.491 0.834 1.000 8 0.001 0.007 0.029 0.092 0.240 0.510 0.837 1.000 9 0.000 0.003 0.011 0.036 0.100 0.242 0.498 0.823 1.000 10 0.000 0.001 0.004 0.013 0.037 0.095 0.224 0.464 0.804 1.000 11 0.000 0.000 0.001 0.004 0.012 0.032 0.079 0.187 0.414 0.769 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.548 1.000 3 0.173 0.674 1.000 4 0.047 0.273 0.728 1.000 5 0.012 0.087 0.331 0.756 1.000 6 0.003 0.024 0.110 0.353 0.756 1.000 7 0.001 0.006 0.029 0.113 0.338 0.737 1.000 8 0.000 0.001 0.006 0.027 0.097 0.299 0.704 1.000 9 0.000 0.000 0.001 0.005 0.019 0.071 0.241 0.648 1.000 -------------------------------------------------------------------------------------------------------- ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S CHARGE = 30.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 11 9 NUMBER OF CLOSED SHELLS 4 2 1 NUMBER OF OPEN SHELLS 0 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 0 *** FINAL SCF RESULTS *** E = -1777.846649220 T = 1777.846674631 V = -3555.693323851 V/T = -1.999999986 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -353.3041742 -44.3613195 -5.6374477 -0.2922644 1S 1.0036228d+07 0.0000043 -0.0000013 0.0000005 -0.0000001 1S 1.5021900d+06 0.0000337 -0.0000104 0.0000039 -0.0000008 1S 3.4177987d+05 0.0001771 -0.0000547 0.0000207 -0.0000041 1S 9.6815713d+04 0.0007475 -0.0002310 0.0000872 -0.0000174 1S 3.1600670d+04 0.0027136 -0.0008410 0.0003180 -0.0000638 1S 1.1419196d+04 0.0087726 -0.0027311 0.0010314 -0.0002058 1S 4.4592400d+03 0.0255935 -0.0080891 0.0030666 -0.0006164 1S 1.8517321d+03 0.0670073 -0.0218111 0.0082785 -0.0016503 1S 8.0820050d+02 0.1521495 -0.0530918 0.0203856 -0.0041118 1S 3.6736355d+02 0.2779679 -0.1110638 0.0432205 -0.0086187 1S 1.7250466d+02 0.3488154 -0.1835901 0.0745194 -0.0152148 1S 8.2415142d+01 0.2254908 -0.1651905 0.0704864 -0.0139574 1S 3.7105785d+01 0.0413478 0.1438220 -0.0694178 0.0133428 1S 1.8577586d+01 -0.0025882 0.5581501 -0.3744560 0.0831042 1S 9.2028953d+00 0.0016839 0.4160575 -0.3959557 0.0849332 1S 4.1350531d+00 -0.0007461 0.0614059 0.2669023 -0.0632036 1S 1.9567275d+00 0.0002914 -0.0008647 0.7090041 -0.2307022 1S 8.7032522d-01 -0.0000973 0.0013568 0.3233881 -0.1862722 1S 1.5045184d-01 0.0000165 -0.0001058 0.0070980 0.5842461 1S 5.1406731d-02 -0.0000067 0.0000442 -0.0019495 0.5564179 P 2P 3P BASIS/ORB.ENERGY -38.9243566 -3.8389766 2P 6.9201524d+03 0.0003650 -0.0001365 2P 1.6398846d+03 0.0031746 -0.0011883 2P 5.3161577d+02 0.0172455 -0.0065324 2P 2.0201491d+02 0.0675109 -0.0260831 2P 8.4740899d+01 0.1905049 -0.0769639 2P 3.7761549d+01 0.3600061 -0.1534867 2P 1.7491794d+01 0.3813335 -0.1678544 2P 8.1920706d+00 0.1547586 0.0809278 2P 3.6875273d+00 0.0137824 0.4591330 2P 1.5909855d+00 0.0013621 0.4754874 2P 6.3578479d-01 0.0001258 0.1400139 D 3D BASIS/ORB.ENERGY -0.7821741 3D 3.0546118d+02 0.0010195 3D 9.1534489d+01 0.0087911 3D 3.5008941d+01 0.0404922 3D 1.4857413d+01 0.1225016 3D 6.6907118d+00 0.2467740 3D 3.0347783d+00 0.3325123 3D 1.3377787d+00 0.3234741 3D 5.5971798d-01 0.2193073 3D 2.1206946d-01 0.0736002 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.800 1.000 6 0.017 0.072 0.210 0.482 0.830 1.000 7 0.009 0.036 0.107 0.263 0.534 0.852 1.000 8 0.004 0.019 0.056 0.141 0.309 0.577 0.869 1.000 9 0.002 0.010 0.030 0.077 0.174 0.350 0.612 0.882 1.000 10 0.001 0.006 0.017 0.043 0.098 0.205 0.386 0.641 0.893 1.000 11 0.001 0.003 0.010 0.024 0.056 0.119 0.233 0.417 0.664 0.901 1.000 12 0.000 0.002 0.005 0.014 0.033 0.069 0.138 0.257 0.441 0.681 0.905 1.000 13 0.000 0.001 0.003 0.008 0.018 0.038 0.077 0.146 0.262 0.439 0.667 0.890 1.000 14 0.000 0.001 0.002 0.005 0.011 0.023 0.046 0.088 0.161 0.280 0.456 0.682 0.916 1.000 15 0.000 0.000 0.001 0.003 0.006 0.014 0.027 0.053 0.097 0.172 0.290 0.466 0.713 0.913 1.000 16 0.000 0.000 0.001 0.001 0.003 0.007 0.015 0.029 0.054 0.096 0.166 0.279 0.466 0.678 0.890 1.000 17 0.000 0.000 0.000 0.001 0.002 0.004 0.009 0.017 0.031 0.055 0.097 0.165 0.288 0.450 0.663 0.902 1.000 18 0.000 0.000 0.000 0.000 0.001 0.002 0.005 0.009 0.017 0.030 0.053 0.092 0.164 0.266 0.421 0.660 0.887 1.000 19 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.005 0.008 0.014 0.025 0.045 0.075 0.126 0.223 0.370 0.597 1.000 20 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.004 0.006 0.011 0.020 0.034 0.057 0.103 0.178 0.311 0.813 1.000 P 1 2 3 4 5 6 7 8 9 10 11 1 1.000 2 0.550 1.000 3 0.190 0.686 1.000 4 0.064 0.309 0.754 1.000 5 0.022 0.123 0.394 0.795 1.000 6 0.008 0.048 0.175 0.453 0.820 1.000 7 0.003 0.019 0.073 0.216 0.492 0.835 1.000 8 0.001 0.007 0.030 0.093 0.242 0.513 0.839 1.000 9 0.000 0.003 0.011 0.036 0.101 0.245 0.501 0.824 1.000 10 0.000 0.001 0.004 0.013 0.038 0.097 0.227 0.468 0.807 1.000 11 0.000 0.000 0.001 0.004 0.012 0.033 0.082 0.192 0.422 0.776 1.000 D 1 2 3 4 5 6 7 8 9 1 1.000 2 0.549 1.000 3 0.175 0.677 1.000 4 0.048 0.277 0.732 1.000 5 0.013 0.091 0.339 0.762 1.000 6 0.003 0.026 0.117 0.366 0.766 1.000 7 0.001 0.007 0.033 0.124 0.357 0.751 1.000 8 0.000 0.001 0.008 0.032 0.111 0.325 0.725 1.000 9 0.000 0.000 0.001 0.006 0.024 0.085 0.269 0.672 1.000 -------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------