------------------------------------------------------------------------------------ POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (8433/84) Nuclear Charge = 19.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 3 2 0 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 = -599.1569214200 Virial Ratio = -1.9999999096 Kinetic Energy = 599.1569755979 Potential Energy = -1198.3138970179 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 150467.0652642 22556.3432334 5133.3307147 1452.9422977 472.9451916 Expnt.= 169.3239693 65.4165864 25.7082678 Coeff.= .0002600 .0020157 .0104712 .0424094 .1366022 Coeff.= .3188973 .4329045 .2048281 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 177.7014385 54.0866606 7.6840881 3.0113912 Coeff.= -.0218713 -.1090253 .5792827 .5071124 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5659858 .6995493 .2761303 Coeff.= -.2062927 .6967798 .4255362 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .2421127 .0376637 .0162195 Coeff.= -.1488959 .6891192 .4075714 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 2177.7978952 516.1677801 166.9372024 63.0372089 26.1561584 Expnt.= 11.4042123 5.1331399 2.2339968 Coeff.= .0004779 .0041012 .0216224 .0808893 .2139060 Coeff.= .3717013 .3734232 .1337503 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 11.9854405 1.4935171 .5741060 .2112640 Coeff.= -.0131604 .2997789 .5513442 .2756173 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -133.5308259 -14.4884186 -1.7480890 -.1472457 CGTF# 1 .9984132 -.2985433 -.0969820 -.0190779 CGTF# 2 .0056072 1.0372779 .3993399 .0699630 CGTF# 3 -.0007652 .0143018 -1.0652023 -.2751052 CGTF# 4 .0001195 -.0012852 -.0045001 1.0320819 P Symmetry 2P 3P Orbital Energy = -11.5186367 -.9538769 CGTF# 5 .9989055 .3159940 CGTF# 6 .0036488 -1.0476885 ------------------------------------------------------------------------------------ CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (8433/84) Nuclear Charge = 20.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 4 2 0 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 = -676.7496570135 Virial Ratio = -1.9999999155 Kinetic Energy = 676.7497141922 Potential Energy = -1353.4993712057 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 168078.7755038 25196.6705291 5734.2782799 1623.0616926 528.3398205 Expnt.= 189.2321127 73.1756482 28.7883494 Coeff.= 0.0002577 0.0019973 0.0103765 0.0420472 0.1356340 Coeff.= 0.3172376 0.4330676 0.2074953 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 196.6767627 60.0279067 8.6792067 3.4397131 Coeff.= -0.0223266 -0.1103578 0.5783318 0.5083757 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2575009 0.8362862 0.3468215 Coeff.= -0.2160620 0.7121617 0.4129877 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4078124 0.0626815 0.0251117 Coeff.= -0.1656904 0.6705922 0.4365226 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 2494.5116408 591.2055799 191.2846507 72.3002098 30.0466068 Expnt.= 13.1405363 5.9480261 2.6076435 Coeff.= 0.0004606 0.0039606 0.0209773 0.0790183 0.2110634 Coeff.= 0.3704025 0.3751711 0.1362939 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 13.7406555 1.7903623 0.7089416 0.2701212 Coeff.= -0.0144146 0.3070086 0.5600747 0.2500421 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.3614272 -16.8212748 -2.2447880 -0.1953110 CGTF# 1 0.9983524 -0.3018307 -0.1026996 -0.0247865 CGTF# 2 0.0057675 1.0375897 0.4206056 0.0941467 CGTF# 3 -0.0008358 0.0153515 -1.0720474 -0.3352473 CGTF# 4 0.0001581 -0.0015673 -0.0038450 1.0470763 P Symmetry 2P 3P Orbital Energy = -13.6287518 -1.3402712 CGTF# 5 0.9987432 0.3383019 CGTF# 6 0.0039391 -1.0544765 ------------------------------------------------------------------------------------ SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (8433/84/8) Nuclear Charge = 21.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 = -759.7262911770 Virial Ratio = -1.9999999451 Kinetic Energy = 759.7263328524 Potential Energy = -1519.4526240294 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 186412.3460388 27944.4520611 6359.4960360 1799.9824489 585.9454651 Expnt.= 209.9162654 81.2299081 31.9948157 Coeff.= 0.0002560 0.0019843 0.0103108 0.0417986 0.1349769 Coeff.= 0.3161872 0.4331755 0.2091815 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 217.4428423 66.4607096 9.7086339 3.8749346 Coeff.= -0.0226154 -0.1115484 0.5808111 0.5062654 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0116861 0.9685717 0.4005619 Coeff.= -0.2199898 0.7169578 0.4106852 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4837941 0.0718298 0.0281838 Coeff.= -0.1590512 0.6591095 0.4452399 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 2818.0511460 667.8469563 216.1385439 81.7571274 34.0194090 Expnt.= 14.9099369 6.7777231 2.9864275 Coeff.= 0.0004500 0.0038761 0.0206039 0.0780113 0.2098540 Coeff.= 0.3706486 0.3753780 0.1365414 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 15.8225769 2.0879877 0.8310209 0.3163972 Coeff.= -0.0150419 0.3116261 0.5595785 0.2454145 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 73.6450599 21.7997572 7.9357057 3.1884637 1.3444557 Expnt.= 0.5627758 0.2282595 0.0853451 Coeff.= 0.0022426 0.0163266 0.0631856 0.1703652 0.3006889 Coeff.= 0.3730727 0.3132115 0.1246308 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.8974084 -19.0790601 -2.5666755 -0.2098654 CGTF# 1 0.9983165 -0.3047072 -0.1060555 -0.0254630 CGTF# 2 0.0058431 1.0382172 0.4305518 0.0959174 CGTF# 3 -0.0008565 0.0155468 -1.0753449 -0.3349453 CGTF# 4 0.0001600 -0.0015292 -0.0039630 1.0466969 P Symmetry 2P 3P Orbital Energy = -15.6677239 -1.5740639 CGTF# 5 0.9986001 0.3489522 CGTF# 6 0.0042684 -1.0578050 D Symmetry 3D Orbital Energy = -0.3433570 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (8433/84/8) Nuclear Charge = 22.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 = -848.3955975389 Virial Ratio = -1.9999999253 Kinetic Energy = 848.3956609233 Potential Energy = -1696.7912584623 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 205560.2719222 30815.0453139 7013.0440483 1985.0741401 646.2474734 Expnt.= 231.5687176 89.6639706 35.3587320 Coeff.= 0.0002547 0.0019742 0.0102585 0.0415972 0.1344443 Coeff.= 0.3153580 0.4332466 0.2105149 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 239.4717161 73.2719238 10.7910976 4.3299757 Coeff.= -0.0228440 -0.1126119 0.5836448 0.5038113 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8123370 1.1054554 0.4544514 Coeff.= -0.2220946 0.7181237 0.4111511 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.5494922 0.0794352 0.0306421 Coeff.= -0.1519067 0.6481616 0.4535435 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 3147.5982808 745.9817418 241.4877954 91.4057463 38.0770655 Expnt.= 16.7182393 7.6277817 3.3753903 Coeff.= 0.0004440 0.0038289 0.0204088 0.0775698 0.2096572 Coeff.= 0.3716429 0.3745580 0.1356348 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 18.0630170 2.4029979 0.9578059 0.3637653 Coeff.= -0.0154962 0.3141550 0.5582952 0.2445499 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 89.6306986 26.6039027 9.7777035 3.9638063 1.6907748 Expnt.= 0.7169831 0.2943055 0.1109215 Coeff.= 0.0021211 0.0159056 0.0628727 0.1714082 0.3052294 Coeff.= 0.3748682 0.3052106 0.1152165 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -183.2700548 -21.4212353 -2.8726773 -0.2205230 CGTF# 1 0.9982883 -0.3072823 -0.1086579 -0.0255852 CGTF# 2 0.0058958 1.0388411 0.4378467 0.0953521 CGTF# 3 -0.0008670 0.0156222 -1.0778246 -0.3299603 CGTF# 4 0.0001580 -0.0014751 -0.0040202 1.0451406 P Symmetry 2P 3P Orbital Energy = -17.7906434 -1.7945451 CGTF# 5 0.9984819 0.3565993 CGTF# 6 0.0045410 -1.0602398 D Symmetry 3D Orbital Energy = -0.4402544 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (8433/84/8) Nuclear Charge = 23.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 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-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K220 = -4.66666666666667d-01 K222 = -7.89115646258503d-02 K224 = -1.54195011337868d-02 ### Total Energy = -942.8728916959 Virial Ratio = -1.9999999315 Kinetic Energy = 942.8729563122 Potential Energy = -1885.7458480082 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 225705.2829688 33835.2173282 7700.4136845 2179.6473209 709.5996406 Expnt.= 254.3027354 98.5173473 38.8922372 Coeff.= 0.0002534 0.0019644 0.0102086 0.0414076 0.1339508 Coeff.= 0.3146118 0.4333300 0.2117146 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 262.6807172 80.4436297 11.9293842 4.8071669 Coeff.= -0.0230356 -0.1135702 0.5864002 0.5014289 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6587014 1.2484687 0.5101596 Coeff.= -0.2234358 0.7183776 0.4120751 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6147167 0.0868171 0.0329792 Coeff.= -0.1457421 0.6386182 0.4609593 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 3495.1927903 828.3268715 268.1836793 101.5528364 42.3376021 Expnt.= 18.6141251 8.5180646 3.7825180 Coeff.= 0.0004387 0.0037874 0.0202411 0.0772243 0.2096460 Coeff.= 0.3727799 0.3736537 0.1345981 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 20.4483692 2.7365065 1.0910255 0.4131623 Coeff.= -0.0158667 0.3159299 0.5571757 0.2444492 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 103.8898747 30.8864464 11.4139369 4.6542371 1.9961164 Expnt.= 0.8503434 0.3497316 0.1316445 Coeff.= 0.0021029 0.0160266 0.0641795 0.1749628 0.3096962 Coeff.= 0.3742231 0.2985938 0.1106160 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.4998958 -23.8728375 -3.1823789 -0.2302897 CGTF# 1 0.9982636 -0.3096047 -0.1108442 -0.0255648 CGTF# 2 0.0059403 1.0394276 0.4437887 0.0943819 CGTF# 3 -0.0008740 0.0156590 -1.0798712 -0.3242728 CGTF# 4 0.0001555 -0.0014246 -0.0040669 1.0434610 P Symmetry 2P 3P Orbital Energy = -20.0219120 -2.0186131 CGTF# 5 0.9983765 0.3627797 CGTF# 6 0.0047835 -1.0622343 D Symmetry 3D Orbital Energy = -0.5091648 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (8433/84/8) Nuclear Charge = 24.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 0 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 = -1043.3434616114 Virial Ratio = -2.0000000247 Kinetic Energy = 1043.3434357983 Potential Energy = -2086.6868974097 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 246347.8185951 36929.8481654 8404.6617410 2379.0160071 774.5797979 Expnt.= 277.6378000 107.6147291 42.5392932 Coeff.= 0.0002528 0.0019600 0.0101864 0.0413235 0.1337299 Coeff.= 0.3143213 0.4332991 0.2121878 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 287.5442208 88.0819312 13.1025658 5.2918770 Coeff.= -0.0231416 -0.1144246 0.5909058 0.4972814 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5657314 1.3850910 0.5468202 Coeff.= -0.2224973 0.7177781 0.4139689 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6553954 0.0833111 0.0316717 Coeff.= -0.1208759 0.6185393 0.4684136 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 3831.7443779 908.1085810 294.0663161 111.4211034 46.5025590 Expnt.= 20.4735585 9.3984470 4.1889832 Coeff.= 0.0004398 0.0037993 0.0203337 0.0776912 0.2110746 Coeff.= 0.3749749 0.3709636 0.1319859 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 23.1662918 3.0633429 1.2053570 0.4433622 Coeff.= -0.0159540 0.3195700 0.5539831 0.2494202 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 101.6564053 30.1803385 11.0754021 4.4900677 1.8903587 Expnt.= 0.7789236 0.3036166 0.1076517 Coeff.= 0.0026338 0.0194986 0.0761573 0.1959883 0.3196496 Coeff.= 0.3602494 0.2912171 0.1263280 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -220.3830273 -26.2074407 -3.2839772 -0.2216272 CGTF# 1 0.9982549 -0.3116598 -0.1118687 -0.0241583 CGTF# 2 0.0059322 1.0401577 0.4437385 0.0866437 CGTF# 3 -0.0008592 0.0153070 -1.0798104 -0.3067832 CGTF# 4 0.0001433 -0.0011162 -0.0043920 1.0389170 P Symmetry 2P 3P Orbital Energy = -22.1390211 -2.0499421 CGTF# 5 0.9982893 0.3635210 CGTF# 6 0.0050323 -1.0624047 D Symmetry 3D Orbital Energy = -0.3728251 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (8433/84/8) Nuclear Charge = 25.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 = -1149.8524949838 Virial Ratio = -2.0000000365 Kinetic Energy = 1149.8524530539 Potential Energy = -2299.7049480377 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 268427.9329648 40239.4169105 9157.9407603 2592.2575130 844.0336583 Expnt.= 302.5853924 117.3472527 46.4294084 Coeff.= 0.0002517 0.0019511 0.0101405 0.0411487 0.1332671 Coeff.= 0.3135677 0.4333546 0.2133942 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 312.6335655 95.8671373 14.3732679 5.8281853 Coeff.= -0.0233319 -0.1152245 0.5915724 0.4969598 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.4890501 1.5532203 0.6272083 Coeff.= -0.2246899 0.7174934 0.4144354 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7446372 0.1009484 0.0373267 Coeff.= -0.1354627 0.6223736 0.4739122 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 4210.3920292 997.8219695 323.1561251 122.4853622 51.1508563 Expnt.= 22.5423856 10.3686239 4.6340739 Coeff.= 0.0004356 0.0037668 0.0202023 0.0774291 0.2111495 Coeff.= 0.3760223 0.3702188 0.1309700 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 25.6446494 3.4598063 1.3774746 0.5182933 Coeff.= -0.0164328 0.3179786 0.5553345 0.2456105 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 133.5445122 39.7924311 14.8160579 6.0928770 2.6306511 Expnt.= 1.1256468 0.4629245 0.1734386 Coeff.= 0.0020902 0.0162946 0.0665372 0.1809049 0.3159815 Coeff.= 0.3721924 0.2894585 0.1054871 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.5305399 -29.1073317 -3.8156321 -0.2475301 CGTF# 1 0.9982275 -0.3136222 -0.1143062 -0.0252307 CGTF# 2 0.0059930 1.0404976 0.4527851 0.0916963 CGTF# 3 -0.0008776 0.0156575 -1.0830197 -0.3116426 CGTF# 4 0.0001486 -0.0013328 -0.0041275 1.0399540 P Symmetry 2P 3P Orbital Energy = -24.8119117 -2.4787474 CGTF# 5 0.9982173 0.3720988 CGTF# 6 0.0051372 -1.0653022 D Symmetry 3D Orbital Energy = -0.6382633 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (8433/84/8) Nuclear Charge = 26.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K220 = -1.33333333333333D-01 K222 = -2.22222222222222D-02 K224 = -2.22222222222222D-02 ### Total Energy = -1262.4286237345 Virial Ratio = -1.9999999134 Kinetic Energy = 1262.4287331088 Potential Energy = -2524.8573568433 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 291704.0605893 43727.3930244 9951.4176767 2816.7085881 917.0359072 Expnt.= 328.7485349 127.5231576 50.4904821 Coeff.= 0.0002504 0.0019410 0.0100893 0.0409567 0.1327732 Coeff.= 0.3128610 0.4335248 0.2145058 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 339.2229948 104.0863264 15.6842596 6.3767528 Coeff.= -0.0234641 -0.1159517 0.5935815 0.4952735 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4726507 1.7181165 0.6910888 Coeff.= -0.2254558 0.7182041 0.4144169 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8253908 0.1094934 0.0399247 Coeff.= -0.1318191 0.6156083 0.4796457 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 4617.0910551 1094.1748267 354.3940613 134.3750510 56.1495937 Expnt.= 24.7651009 11.4080805 5.1083891 Coeff.= 0.0004303 0.0037244 0.0200177 0.0769587 0.2107500 Coeff.= 0.3767390 0.3700173 0.1306014 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 28.4413458 3.8511949 1.5332695 0.5753568 Coeff.= -0.0167042 0.3194188 0.5550805 0.2447607 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 146.0039209 43.5308782 16.2297513 6.6880805 2.8844739 Expnt.= 1.2279745 0.4997928 0.1845521 Coeff.= 0.0021720 0.0169895 0.0695886 0.1871561 0.3199058 Coeff.= 0.3686982 0.2850683 0.1065489 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -261.3696610 -31.9331662 -4.1682787 -0.2577979 CGTF# 1 0.9982063 -0.3153837 -0.1158909 -0.0252544 CGTF# 2 0.0060342 1.0409535 0.4570169 0.0913937 CGTF# 3 -0.0008833 0.0156836 -1.0845011 -0.3079242 CGTF# 4 0.0001474 -0.0013023 -0.0041859 1.0388965 P Symmetry 2P 3P Orbital Energy = -27.4129427 -2.7412879 CGTF# 5 0.9981281 0.3764918 CGTF# 6 0.0053395 -1.0667601 D Symmetry 3D Orbital Energy = -0.6462051 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (8433/84/8) Nuclear Charge = 27.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 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 K220 = -8.57142857142857D-02 K222 = -1.44939608496460D-02 K224 = -2.83215326947105D-03 ### Total Energy = -1381.3981504561 Virial Ratio = -1.9999999272 Kinetic Energy = 1381.3982510511 Potential Energy = -2762.7964015073 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 315524.7055538 47298.2421495 10764.1591232 3046.7766498 991.9568223 Expnt.= 355.6379378 138.0071227 54.6902821 Coeff.= 0.0002496 0.0019348 0.0100577 0.0408368 0.1324615 Coeff.= 0.3124021 0.4335639 0.2152394 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 367.0069703 112.6687857 17.0503664 6.9471695 Coeff.= -0.0235742 -0.1166158 0.5955650 0.4935954 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.5024919 1.8890517 0.7566272 Coeff.= -0.2258527 0.7183190 0.4147914 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9044368 0.1176219 0.0423462 Coeff.= -0.1283151 0.6093014 0.4850058 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 5021.1186154 1189.8869195 385.4369524 146.1942658 61.1260215 Expnt.= 26.9838668 12.4522448 5.5893189 Coeff.= 0.0004287 0.0037124 0.0199827 0.0769837 0.2112552 Coeff.= 0.3779819 0.3687333 0.1293416 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 31.3803766 4.2612379 1.6955283 0.6344410 Coeff.= -0.0169296 0.3203916 0.5547418 0.2445901 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 159.7996077 47.6766638 17.8061112 7.3543586 3.1721579 Expnt.= 1.3472365 0.5452063 0.1995947 Coeff.= 0.0022273 0.0174932 0.0718929 0.1918146 0.3228852 Coeff.= 0.3662152 0.2811775 0.1063193 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -283.0614277 -34.8657601 -4.5229779 -0.2669974 CGTF# 1 0.9981910 -0.3169960 -0.1172478 -0.0251579 CGTF# 2 0.0060577 1.0413896 0.4605079 0.0906511 CGTF# 3 -0.0008846 0.0156848 -1.0857366 -0.3033840 CGTF# 4 0.0001451 -0.0012709 -0.0042247 1.0376739 P Symmetry 2P 3P Orbital Energy = -30.1193139 -3.0052045 CGTF# 5 0.9980584 0.3801137 CGTF# 6 0.0054925 -1.0679779 D Symmetry 3D Orbital Energy = -0.6746340 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (8433/84/8) Nuclear Charge = 28.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 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 K220 = -5.00000000000000D-02 K222 = -6.63265306122449D-03 K224 = 2.29591836734694D-03 ### Total Energy = -1506.8530635942 Virial Ratio = -1.9999999146 Kinetic Energy = 1506.8531923307 Potential Energy = -3013.7062559248 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 340370.0903028 51023.4526029 11611.8704024 3286.6552203 1070.0628633 Expnt.= 383.6697583 148.9332323 59.0660373 Coeff.= 0.0002487 0.0019284 0.0100255 0.0407154 0.1321422 Coeff.= 0.3119333 0.4336297 0.2159742 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 395.9321694 121.6038196 18.4731433 7.5406631 Coeff.= -0.0236711 -0.1172259 0.5974164 0.4920333 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.5786205 2.0667394 0.8243925 Coeff.= -0.2260846 0.7183008 0.4151900 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9853284 0.1257358 0.0447247 Coeff.= -0.1250759 0.6034405 0.4900422 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 5441.5168125 1289.5845908 417.8037763 158.5224902 66.3149005 Expnt.= 29.2929040 13.5349875 6.0870899 Coeff.= 0.0004272 0.0037010 0.0199467 0.0769961 0.2117364 Coeff.= 0.3792732 0.3675787 0.1280339 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 34.4586780 4.6903527 1.8648744 0.6958641 Coeff.= -0.0171281 0.3211757 0.5544382 0.2445857 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 174.3957455 52.0626589 19.4753943 8.0600086 3.4771144 Expnt.= 1.4739909 0.5936937 0.2157344 Coeff.= 0.0022714 0.0179122 0.0738530 0.1957138 0.3253298 Coeff.= 0.3641532 0.2778430 0.1060215 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.6146223 -37.9150210 -4.8863610 -0.2757843 CGTF# 1 0.9981764 -0.3184795 -0.1184551 -0.0250227 CGTF# 2 0.0060811 1.0417972 0.4635505 0.0898111 CGTF# 3 -0.0008856 0.0156778 -1.0868209 -0.2987927 CGTF# 4 0.0001428 -0.0012413 -0.0042548 1.0364710 P Symmetry 2P 3P Orbital Energy = -32.9407739 -3.2764954 CGTF# 5 0.9979975 0.3832757 CGTF# 6 0.0056241 -1.0690499 D Symmetry 3D Orbital Energy = -0.7060357 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (8433/84/8) Nuclear Charge = 29.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 1 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 = -1638.9436168178 Virial Ratio = -1.9999999334 Kinetic Energy = 1638.9437260268 Potential Energy = -3277.8873428446 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 365708.4121891 54821.6403390 12476.1856133 3531.3300834 1149.7595575 Expnt.= 412.2464455 160.0631563 63.5365058 Coeff.= 0.0002484 0.0019256 0.0100112 0.0406613 0.1320104 Coeff.= 0.3118313 0.4336549 0.2161296 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 426.6955800 131.0474810 19.9171422 8.1319092 Coeff.= -0.0236992 -0.1177660 0.6012176 0.4884989 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7266752 2.2305017 0.8640178 Coeff.= -0.2250716 0.7218718 0.4124223 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9377508 0.1042105 0.0372816 Coeff.= -0.0989963 0.5733599 0.5071120 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 5872.9733229 1391.8103172 450.9566617 171.1537336 71.6421321 Expnt.= 31.6678608 14.6524399 6.6023220 Coeff.= 0.0004266 0.0036984 0.0199562 0.0771455 0.2123970 Coeff.= 0.3806348 0.3660836 0.1267169 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 37.9117740 5.1040857 2.0080545 0.7318767 Coeff.= -0.0171644 0.3245412 0.5530078 0.2466807 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 169.0294289 50.4179388 18.7622231 7.7189208 3.2739911 Expnt.= 1.3477272 0.5178992 0.1768246 Coeff.= 0.0027983 0.0215051 0.0861489 0.2156401 0.3333490 Coeff.= 0.3521050 0.2694692 0.1170507 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -328.7878283 -40.8154500 -5.0098025 -0.2378646 CGTF# 1 0.9981769 -0.3197925 -0.1189339 -0.0211597 CGTF# 2 0.0060548 1.0423647 0.4621253 0.0737665 CGTF# 3 -0.0008621 0.0152674 -1.0864459 -0.2529951 CGTF# 4 0.0001171 -0.0010241 -0.0044103 1.0261742 P Symmetry 2P 3P Orbital Energy = -35.6164476 -3.3229465 CGTF# 5 0.9979286 0.3829676 CGTF# 6 0.0058229 -1.0688740 D Symmetry 3D Orbital Energy = -0.4897389 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (8433/84/8) Nuclear Charge = 30.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 1 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 = -1777.8271440798 Virial Ratio = -1.9999999299 Kinetic Energy = 1777.8272686987 Potential Energy = -3555.6544127785 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 392647.8071057 58858.1660806 13394.6500616 3791.3011997 1234.4247372 Expnt.= 442.6620288 171.9412732 68.2967544 Coeff.= .0002475 .0019188 .0099762 .0405274 .1316519 Coeff.= .3112321 .4336965 .2170812 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 457.2384673 140.5381802 21.4874099 8.7960851 Coeff.= -.0238296 -.1183064 .6008235 .4891567 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.8696892 2.4421369 .9663852 Coeff.= -.2261519 .7178263 .4161690 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.1507658 .1416846 .0492888 Coeff.= -.1191753 .5927837 .4993007 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 6319.4498903 1497.5529267 485.2550805 184.2242424 77.1487236 Expnt.= 34.1213752 15.8016953 7.1317569 Coeff.= .0004261 .0036953 .0199602 .0772702 .2130497 Coeff.= .3818800 .3649422 .1252424 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 41.0350058 5.6053132 2.2244043 .8255340 Coeff.= -.0174567 .3222900 .5538589 .2450468 CGTF# 7: Type = 3d Primitives = 8 Expnt.= 205.5655785 61.4364401 23.0501915 9.5737143 4.1332524 Expnt.= 1.7483888 .6997992 .2516054 Coeff.= .0023435 .0186124 .0771431 .2020872 .3292243 Coeff.= .3608107 .2720258 .1048401 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -353.2994185 -44.3584034 -5.6359861 -.2919532 CGTF# 1 .9981536 -.3211153 -.1204885 -.0246393 CGTF# 2 .0061113 1.0425439 .4684988 .0878187 CGTF# 3 -.0008838 .0156404 -1.0886020 -.2893211 CGTF# 4 .0001378 -.0011858 -.0042922 1.0340869 P Symmetry 2P 3P Orbital Energy = -38.9236562 -3.8378823 CGTF# 5 .9978963 .3884375 CGTF# 6 .0058404 -1.0708158 D Symmetry 3D Orbital Energy = -.7813980 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (8433/843/8) Nuclear Charge = 31.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -1923.2397299355 Virial Ratio = -1.9999999539 Kinetic Energy = 1923.2398186108 Potential Energy = -3846.4795485463 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 420698.1577369 63063.4381811 14351.8033606 4062.2615047 1322.6819512 Expnt.= 474.3859543 184.3308455 73.2574742 Coeff.= 0.0002465 0.0019114 0.0099384 0.0403818 0.1312545 Coeff.= 0.3105543 0.4337624 0.2181451 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 488.6998455 150.3305767 23.1237358 9.4926582 Coeff.= -0.0239665 -0.1188272 0.6000703 0.4901536 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.0568329 2.6642654 1.0789914 Coeff.= -0.2282282 0.7155131 0.4184411 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3553885 0.1877870 0.0674779 Coeff.= -0.1465224 0.6450240 0.4582429 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 6823.8828885 1617.1076013 524.0315517 198.9889202 83.3651429 Expnt.= 36.9034565 17.0986115 7.7244713 Coeff.= 0.0004210 0.0036534 0.0197662 0.0767136 0.2122945 Coeff.= 0.3816982 0.3658422 0.1254091 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 43.8813602 6.2084754 2.5206462 0.9719562 Coeff.= -0.0177740 0.3111039 0.5488575 0.2563900 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3021210 0.1087532 0.0393809 Coeff.= 0.2549245 0.5448035 0.3345618 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 243.9594206 73.0069867 27.5628727 11.5326586 5.0441118 Expnt.= 2.1773845 0.8995250 0.3369089 Coeff.= 0.0020302 0.0165355 0.0705078 0.1913440 0.3253074 Coeff.= 0.3677248 0.2745567 0.0953751 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -378.8129252 -48.1649418 -6.3927366 -0.4238918 CGTF# 1 0.9981274 -0.3223356 -0.1221441 -0.0289227 CGTF# 2 0.0061781 1.0426674 0.4743014 0.1046494 CGTF# 3 -0.0009122 0.0160928 -1.0903586 -0.3343964 CGTF# 4 0.0001638 -0.0013943 -0.0047766 1.0451250 P Symmetry 2P 3P 4P Orbital Energy = -42.4927808 -4.4808990 -0.2082881 CGTF# 5 0.9977840 0.3947112 0.0652407 CGTF# 6 0.0060716 -1.0719527 -0.2165670 CGTF# 7 -0.0002447 -0.0057056 1.0191422 D Symmetry 3D Orbital Energy = -1.1921765 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (8433/843/8) Nuclear Charge = 32.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 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 K110 = -6.66666666666667D-01 K112 = -6.66666666666667D-02 ### Total Energy = -2075.3374956560 Virial Ratio = -2.0000000496 Kinetic Energy = 2075.3373926218 Potential Energy = -4150.6748882778 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 449201.1185615 67337.4412492 15325.0164712 4337.9898663 1412.5907662 Expnt.= 506.7458146 197.0027159 78.3511236 Coeff.= .0002460 .0019072 .0099164 .0402945 .1310117 Coeff.= .3100970 .4337133 .2188854 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 521.2367306 160.4557034 24.8208363 10.2178248 Coeff.= -.0240943 -.1193252 .5992922 .4911543 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.2926392 2.8944511 1.1967382 Coeff.= -.2308508 .7170927 .4171666 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5833971 .2346706 .0859050 Coeff.= -.1688693 .6716995 .4411209 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 7300.2048009 1729.9864230 560.6824391 213.0109519 89.3217395 Expnt.= 39.5918100 18.3769247 8.3241665 Coeff.= .0004210 .0036549 .0197874 .0768356 .2126957 Coeff.= .3821451 .3649024 .1247503 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 47.0771265 6.7956924 2.7966010 1.1039088 Coeff.= -.0181071 .3069262 .5487250 .2569014 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .3766560 .1431331 .0539006 Coeff.= .2942008 .5465033 .2833667 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 282.1277078 84.5093985 32.0518709 13.4872830 5.9547744 Expnt.= 2.6086013 1.1022594 .4232510 Coeff.= .0018290 .0151699 .0661246 .1840681 .3228330 Coeff.= .3731347 .2751106 .0881315 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -405.2389190 -52.1470057 -7.1893099 -.5527841 CGTF# 1 .9981060 -.3234748 -.1238831 -.0322025 CGTF# 2 .0062303 1.0427855 .4799920 .1184426 CGTF# 3 -.0009365 .0164958 -1.0921736 -.3656122 CGTF# 4 .0001838 -.0015523 -.0051247 1.0534743 P Symmetry 2P 3P 4P Orbital Energy = -46.2351781 -5.1604209 -.2870408 CGTF# 5 .9977163 .4010059 .0799926 CGTF# 6 .0061755 -1.0738635 -.2660080 CGTF# 7 -.0002937 -.0062935 1.0288259 D Symmetry 3D Orbital Energy = -1.6339827 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (8433/843/8) Nuclear Charge = 33.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 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 K110 = -3.33333333333333D-01 K112 = -1.33333333333333D-01 ### Total Energy = -2234.2152582244 Virial Ratio = -2.0000000307 Kinetic Energy = 2234.2151896412 Potential Energy = -4468.4304478657 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 479134.5189866 71824.2427021 16346.1858752 4627.0907326 1506.7753928 Expnt.= 540.6146249 210.2422799 83.6580209 Coeff.= 0.0002452 0.0019009 0.0098841 0.0401699 0.1306705 Coeff.= 0.3095042 0.4337511 0.2198245 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 554.7471672 170.8961471 26.5810781 10.9727480 Coeff.= -0.0242206 -0.1197994 0.5984210 0.4922352 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.5765805 3.1330176 1.3189127 Coeff.= -0.2337560 0.7215362 0.4133067 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.8234730 0.2833001 0.1051467 Coeff.= -0.1881385 0.6895986 0.4316400 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 7858.8364271 1862.3336777 603.6281859 229.3722705 96.2168491 Expnt.= 42.6818191 19.8354474 8.9986698 Coeff.= 0.0004149 0.0036041 0.0195430 0.0760921 0.2114852 Coeff.= 0.3814163 0.3659401 0.1260642 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 50.4334245 7.4017616 3.0823441 1.2406409 Coeff.= -0.0184366 0.3042727 0.5495630 0.2552836 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.4533569 0.1775948 0.0685798 Coeff.= 0.3240069 0.5429758 0.2501875 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 320.8559327 96.1795032 36.6048391 15.4731358 6.8808749 Expnt.= 3.0489285 1.3109173 0.5121274 Coeff.= 0.0016859 0.0141819 0.0629531 0.1787789 0.3212432 Coeff.= 0.3775530 0.2746099 0.0823686 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -432.5805461 -56.3065587 -8.0280698 -0.6853906 CGTF# 1 0.9980818 -0.3245453 -0.1256415 -0.0349537 CGTF# 2 0.0062922 1.0428910 0.4855448 0.1305036 CGTF# 3 -0.0009619 0.0168660 -1.0939884 -0.3898932 CGTF# 4 0.0002012 -0.0016831 -0.0054475 1.0603093 P Symmetry 2P 3P 4P Orbital Energy = -50.1529432 -5.8797024 -0.3691600 CGTF# 5 0.9976240 0.4072726 0.0917142 CGTF# 6 0.0063438 -1.0759352 -0.3051942 CGTF# 7 -0.0003348 -0.0063129 1.0379043 D Symmetry 3D Orbital Energy = -2.1119298 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (8433/843/8) Nuclear Charge = 34.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 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 K110 = -1.66666666666667D-01 K112 = -1.66666666666667D-02 ### Total Energy = -2399.8428820803 Virial Ratio = -2.0000000471 Kinetic Energy = 2399.8427690165 Potential Energy = -4799.6856510968 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 510184.9390995 76477.1270497 17404.8925124 4926.7665695 1604.4067593 Expnt.= 575.7294935 223.9668763 89.1558164 Coeff.= 0.0002443 0.0018944 0.0098507 0.0400413 0.1303151 Coeff.= 0.3088872 0.4338055 0.2207954 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 589.2873701 181.6603205 28.4047138 11.7580071 Coeff.= -0.0243415 -0.1202536 0.5974708 0.4933794 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 19.9082629 3.3808440 1.4456236 Coeff.= -0.2367785 0.7278420 0.4077929 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0725655 0.3352761 0.1251746 Coeff.= -0.2059348 0.7086287 0.4211270 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 8426.4696904 1996.9157156 647.3474650 246.0616948 103.2690121 Expnt.= 45.8482495 21.3366912 9.6977814 Coeff.= 0.0004102 0.0035650 0.0193541 0.0755116 0.2105378 Coeff.= 0.3808382 0.3665971 0.1271432 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 53.9506035 8.0250161 3.3750934 1.3785964 Coeff.= -0.0187534 0.3029747 0.5515730 0.2516041 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5443620 0.2107659 0.0794479 Coeff.= 0.3403972 0.5345973 0.2473312 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 360.9170309 108.2604585 41.3213975 17.5349825 7.8446955 Expnt.= 3.5094335 1.5306916 0.6066338 Coeff.= 0.0015742 0.0133943 0.0603973 0.1744433 0.3198830 Coeff.= 0.3812520 0.2740092 0.0777603 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -460.8615027 -60.6655384 -8.9305621 -0.8368565 CGTF# 1 0.9980571 -0.3255568 -0.1273822 -0.0374987 CGTF# 2 0.0063567 1.0429843 0.4909745 0.1417904 CGTF# 3 -0.0009878 0.0172185 -1.0957840 -0.4118041 CGTF# 4 0.0002177 -0.0018019 -0.0057638 1.0667481 P Symmetry 2P 3P 4P Orbital Energy = -54.2681582 -6.6605884 -0.4024942 CGTF# 5 0.9975439 0.4133144 0.1009093 CGTF# 6 0.0064792 -1.0778657 -0.3358810 CGTF# 7 -0.0003696 -0.0068467 1.0456270 D Symmetry 3D Orbital Energy = -2.6489610 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (8433/843/8) Nuclear Charge = 35.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 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 K110 = -6.66666666666667D-02 K112 = 5.33333333333333D-03 ### Total Energy = -2572.4151651559 Virial Ratio = -2.0000000198 Kinetic Energy = 2572.4151143345 Potential Energy = -5144.8302794904 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 542055.6393891 81256.0433324 18492.7959451 5234.7880204 1704.7421350 Expnt.= 611.8128117 238.0799898 94.8165378 Coeff.= 0.0002436 0.0018888 0.0098219 0.0399301 0.1300127 Coeff.= 0.3083558 0.4338266 0.2216454 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 624.8752989 192.7534953 30.2896549 12.5720551 Coeff.= -0.0244557 -0.1206853 0.5965381 0.4944921 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.2876029 3.6374151 1.5754559 Coeff.= -0.2398052 0.7358129 0.4007804 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3286226 0.3898051 0.1463467 Coeff.= -0.2208674 0.7214267 0.4157281 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 9035.6281113 2141.1062725 694.0584439 263.8509555 110.7724962 Expnt.= 49.2143664 22.9323206 10.4397190 Coeff.= 0.0004042 0.0035153 0.0191164 0.0747719 0.2092711 Coeff.= 0.3799822 0.3676618 0.1286406 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 57.5899841 8.6742669 3.6832072 1.5233933 Coeff.= -0.0190539 0.3018637 0.5536614 0.2479416 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6378725 0.2473669 0.0927740 Coeff.= 0.3542060 0.5294628 0.2390827 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 402.2583955 120.7308859 46.1883441 19.6643878 8.8409317 Expnt.= 3.9867284 1.7593403 0.7047028 Coeff.= 0.0014851 0.0127581 0.0583267 0.1709387 0.3188701 Coeff.= 0.3844674 0.2731512 0.0739760 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -490.0541731 -65.1965457 -9.8703545 -0.9921383 CGTF# 1 0.9980343 -0.3265141 -0.1290799 -0.0397382 CGTF# 2 0.0064155 1.0430766 0.4962575 0.1517463 CGTF# 3 -0.0010119 0.0175363 -1.0975637 -0.4306836 CGTF# 4 0.0002323 -0.0019046 -0.0060591 1.0724804 P Symmetry 2P 3P 4P Orbital Energy = -58.5535312 -7.4773179 -0.4567010 CGTF# 5 0.9974594 0.4191501 0.1094994 CGTF# 6 0.0066260 -1.0796936 -0.3642034 CGTF# 7 -0.0004061 -0.0075175 1.0532581 D Symmetry 3D Orbital Energy = -3.2195599 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (8433/843/8) Nuclear Charge = 36.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 3 1 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 = -2752.0272708741 Virial Ratio = -2.0000000704 Kinetic Energy = 2752.0270771144 Potential Energy = -5504.0543479885 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 575147.9500001 86215.4578693 19621.3819781 5554.1464986 1808.7149701 Expnt.= 649.1945403 252.6911381 100.6701292 Coeff.= 0.0002428 0.0018826 0.0097902 0.0398097 0.1296857 Coeff.= 0.3077909 0.4338786 0.2225395 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 661.4979787 204.1733970 32.2362091 13.4149952 Coeff.= -0.0245645 -0.1210960 0.5956187 0.4955800 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.7143546 3.9031941 1.7081436 Coeff.= -0.2427738 0.7448982 0.3927776 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5920107 0.4470713 0.1687358 Coeff.= -0.2333997 0.7304359 0.4131837 CGTF# 5: Type = 2p Primitives = 8 Expnt.= 9648.3756685 2286.4129635 741.2957268 281.9045672 118.4151929 Expnt.= 52.6559636 24.5736819 11.2082495 Coeff.= 0.0003998 0.0034789 0.0189366 0.0742011 0.2082713 Coeff.= 0.3792077 0.3683633 0.1299350 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 61.3513642 9.3493640 4.0064676 1.6746123 Coeff.= -0.0193363 0.3008891 0.5557718 0.2443923 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7350604 0.2867483 0.1078310 Coeff.= 0.3655809 0.5257411 0.2300571 CGTF# 8: Type = 3d Primitives = 8 Expnt.= 444.7969095 133.5610143 51.1931973 21.8566358 9.8678979 Expnt.= 4.4801265 1.9966660 0.8064715 Coeff.= 0.0014135 0.0122422 0.0566480 0.1681169 0.3181734 Coeff.= 0.3872789 0.2720140 0.0707399 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -520.1590296 -69.8995797 -10.8479240 -1.1523771 CGTF# 1 0.9980113 -0.3274221 -0.1307207 -0.0417546 CGTF# 2 0.0064758 1.0431660 0.5013910 0.1606281 CGTF# 3 -0.0010359 0.0178245 -1.0993220 -0.4476396 CGTF# 4 0.0002457 -0.0019957 -0.0063319 1.0777777 P Symmetry 2P 3P 4P Orbital Energy = -63.0091387 -8.3306455 -0.5237862 CGTF# 5 0.9973842 0.4249707 0.1165462 CGTF# 6 0.0067466 -1.0821615 -0.3878346 CGTF# 7 -0.0004097 -0.0062691 1.0605776 D Symmetry 3D Orbital Energy = -3.8246639 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------