POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (7433/74) 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 = -599.1475981548 Virial Ratio = -1.9999999367 Kinetic Energy = 599.1476360526 Potential Energy = -1198.2952342074 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 71110.4385296 10667.0297783 2427.5031850 686.5594572 223.3540380 Expnt.= 79.5989371 29.2110102 Coeff.= 0.0006629 0.0051194 0.0262043 0.1010557 0.2792095 Coeff.= 0.4647294 0.2699934 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 174.6383577 53.5895123 7.7387298 3.0323514 Coeff.= -0.0224700 -0.1088707 0.5729622 0.5139182 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5671064 0.6997254 0.2762790 Coeff.= -0.2063416 0.6963538 0.4259548 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.2421663 0.0376679 0.0162211 Coeff.= -0.1488304 0.6891408 0.4075198 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1243.6906512 294.6932633 94.7158056 35.4151694 14.3829306 Expnt.= 6.0573489 2.5008337 Coeff.= 0.0012590 0.0104452 0.0516039 0.1703736 0.3558577 Coeff.= 0.4292985 0.1799504 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 12.0124292 1.4873332 0.5704228 0.2102725 Coeff.= -0.0131415 0.3028855 0.5509114 0.2730122 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -133.5269833 -14.4879610 -1.7480181 -0.1472473 CGTF# 1 0.9976263 -0.2984879 -0.0969873 -0.0190834 CGTF# 2 0.0084255 1.0364049 0.3989973 0.0699065 CGTF# 3 -0.0012973 0.0147045 -1.0650311 -0.2751720 CGTF# 4 0.0002092 -0.0013376 -0.0045433 1.0320958 P Symmetry 2P 3P Orbital Energy = -11.5182601 -0.9538238 CGTF# 5 0.9984151 0.3157899 CGTF# 6 0.0052980 -1.0471523 -------------------------------------------------------------------------------- CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (7433/74) 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 = -676.7394297247 Virial Ratio = -1.9999999571 Kinetic Energy = 676.7394587635 Potential Energy = -1353.4788884882 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 79415.2985656 11912.6258842 2710.9415387 766.7506027 249.5307558 Expnt.= 88.9551946 32.6637746 Coeff.= .0006570 .0050745 .0259829 .1003019 .2776631 Coeff.= .4645484 .2724581 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 193.2904912 59.4652690 8.7440097 3.4649458 Coeff.= -.0229418 -.1102187 .5716208 .5155957 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2583981 .8366391 .3471037 Coeff.= -.2161170 .7114985 .4136548 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .4079768 .0626728 .0251089 Coeff.= -.1657259 .6707374 .4363614 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1427.1501146 338.1932241 108.7890540 40.7407379 16.5989919 Expnt.= 7.0265740 2.9198934 Coeff.= .0012102 .0100767 .0501028 .1670100 .3529487 Coeff.= .4313211 .1835328 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 13.7835298 1.7813688 .7036776 .2685650 Coeff.= -.0143928 .3108772 .5593775 .2469234 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.3572118 -16.8207850 -2.2447117 -.1953082 CGTF# 1 .9975381 -.3017682 -.1027016 -.0247869 CGTF# 2 .0086578 1.0366717 .4202435 .0940754 CGTF# 3 -.0014105 .0158026 -1.0718507 -.3351602 CGTF# 4 .0002762 -.0016360 -.0039005 1.0470490 P Symmetry 2P 3P Orbital Energy = -13.6283611 -1.3402129 CGTF# 5 .9981677 .3380345 CGTF# 6 .0057588 -1.0538372 ------------------------------------------------------------------------------ SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (7433/74/7) 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 = -759.7149775185 Virial Ratio = -1.9999999576 Kinetic Energy = 759.7150097440 Potential Energy = -1519.4299872625 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 88064.5764667 13210.2106186 3006.3052097 850.3262216 276.8013931 Expnt.= 98.7143659 36.2767429 Coeff.= .0006528 .0050425 .0258245 .0997678 .2765890 Coeff.= .4643886 .2741674 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 213.6830071 65.8291583 9.7830649 3.9043402 Coeff.= -.0232437 -.1114169 .5738480 .5137574 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0123091 .9690868 .4009401 Coeff.= -.2200493 .7161833 .4114758 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .4840289 .0718050 .0281758 Coeff.= -.1590866 .6593411 .4449780 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1614.4711080 382.6087601 123.1559947 46.1769890 18.8589631 Expnt.= 8.0173299 3.3459575 Coeff.= .0011800 .0098530 .0492330 .1652662 .3519404 Coeff.= .4322726 .1844600 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 15.8776692 2.0769600 .8246763 .3145316 Coeff.= -.0150209 .3157002 .5586864 .2422779 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 48.3088053 14.0612704 4.9403350 1.9231700 .7575606 Expnt.= .2895330 .1016773 Coeff.= .0051745 .0331723 .1186578 .2681131 .3880179 Coeff.= .3731223 .1748446 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.8927583 -19.0784817 -2.5665327 -.2098353 CGTF# 1 .9974812 -.3046407 -.1060546 -.0254606 CGTF# 2 .0087826 1.0372714 .4301828 .0958442 CGTF# 3 -.0014459 .0160157 -1.0751403 -.3348157 CGTF# 4 .0002797 -.0015988 -.0040213 1.0466572 P Symmetry 2P 3P Orbital Energy = -15.6672652 -1.5739443 CGTF# 5 .9979930 .3486518 CGTF# 6 .0061362 -1.0571237 D Symmetry 3D Orbital Energy = -.3432317 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (7433/74/7) 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 = -848.3831263227 Virial Ratio = -1.9999999360 Kinetic Energy = 848.3831806077 Potential Energy = -1696.7663069304 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 97160.2033758 14574.3284049 3316.6900268 938.1172816 305.4367566 Expnt.= 108.9637047 40.0754124 Coeff.= .0006491 .0050142 .0256855 .0993038 .2756695 Coeff.= .4642509 .2756269 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 235.3094178 72.5673688 10.8755065 4.3637400 Coeff.= -.0234840 -.1124862 .5764784 .5115247 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8126440 1.1061456 .4549252 Coeff.= -.2221598 .7172654 .4120370 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .5497787 .0793981 .0306290 Coeff.= -.1519419 .6484643 .4532075 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1808.9862999 428.7134788 138.0672694 51.8204673 21.2060877 Expnt.= 9.0489184 3.7892308 Coeff.= .0011584 .0096953 .0486444 .1642095 .3516367 Coeff.= .4327062 .1845200 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 18.1320508 2.3897425 .9503309 .3616048 Coeff.= -.0154768 .3183807 .5572486 .2414094 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 58.8295490 17.2284737 6.1202884 2.4071873 .9613699 Expnt.= .3725959 .1323557 Coeff.= .0049326 .0326655 .1185518 .2716396 .3920069 Coeff.= .3670278 .1636416 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -183.2649643 -21.4205786 -2.8724829 -.2204748 CGTF# 1 .9974342 -.3072123 -.1086544 -.0255809 CGTF# 2 .0088788 1.0378719 .4374718 .0952777 CGTF# 3 -.0014664 .0161027 -1.0776152 -.3298114 CGTF# 4 .0002768 -.0015442 -.0040794 1.0450960 P Symmetry 2P 3P Orbital Energy = -17.7901283 -1.7943792 CGTF# 5 .9978488 .3562690 CGTF# 6 .0064527 -1.0595226 D Symmetry 3D Orbital Energy = -.4400708 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (7433/74/7) 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 = -942.8591767244 Virial Ratio = -2.0000000104 Kinetic Energy = 942.8591669470 Potential Energy = -1885.7183436714 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 106650.1579676 15997.8813663 3640.6686410 1029.7891705 335.3567436 Expnt.= 119.6855028 44.0562811 Coeff.= .0006461 .0049914 .0255735 .0989271 .2749072 Coeff.= .4641043 .2768367 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 258.1061697 79.6645811 12.0239511 4.8454120 Coeff.= -.0236839 -.1134502 .5790830 .5093078 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6587233 1.2493157 .5107119 Coeff.= -.2235045 .7174820 .4130068 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .6150252 .0867692 .0329613 Coeff.= -.1457708 .6389537 .4605903 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2012.7616365 477.0274657 153.6964281 57.7371377 23.6673585 Expnt.= 10.1319558 4.2544118 Coeff.= .0011409 .0095676 .0481767 .1634277 .3515922 Coeff.= .4329459 .1843309 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 20.5316739 2.7209758 1.0824397 .4107269 Coeff.= -.0158496 .3202405 .5560004 .2413465 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 68.3020203 20.0684935 7.1798390 2.8406216 1.1411671 Expnt.= .4437631 .1576309 Coeff.= .0048990 .0330679 .1208401 .2762202 .3936094 Coeff.= .3612095 .1582319 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.4943403 -23.8720887 -3.1821220 -.2302209 CGTF# 1 .9973945 -.3095316 -.1108386 -.0255589 CGTF# 2 .0089551 1.0384402 .4434087 .0943041 CGTF# 3 -.0014798 .0161472 -1.0796588 -.3241150 CGTF# 4 .0002725 -.0014926 -.0041254 1.0434150 P Symmetry 2P 3P Orbital Energy = -20.0213290 -2.0183909 CGTF# 5 .9977219 .3624230 CGTF# 6 .0067311 -1.0614868 D Symmetry 3D Orbital Energy = -.5089149 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (7433/74/7) 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 = -1043.3279913626 Virial Ratio = -2.0000000066 Kinetic Energy = 1043.3279845223 Potential Energy = -2086.6559758849 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 116521.9810016 17478.5758332 3977.6507912 1125.1357073 366.4606022 Expnt.= 130.8375136 48.2049055 Coeff.= .0006439 .0049742 .0254887 .0986455 .2743635 Coeff.= .4639863 .2776929 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 282.4851517 87.2202761 13.2073310 5.3347705 Coeff.= -.0238002 -.1143049 .5834706 .5052929 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5654251 1.3860771 .5474052 Coeff.= -.2225695 .7169072 .4148851 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .6562770 .0831395 .0316108 Coeff.= -.1208062 .6199602 .4668511 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2221.9035764 526.6232157 169.7490895 63.8200300 26.1978361 Expnt.= 11.2481301 4.7312061 Coeff.= .0011304 .0094941 .0479403 .1632187 .3521958 Coeff.= .4327720 .1833209 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 23.2640756 3.0460460 1.1959305 .4407682 Coeff.= -.0159425 .3237961 .5527411 .2464787 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 67.3797855 19.7100909 7.0136271 2.7424349 1.0710613 Expnt.= .3947351 .1307077 Coeff.= .0059925 .0392950 .1386488 .2930773 .3864734 Coeff.= .3489070 .1758991 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -220.3767264 -26.2062989 -3.2833177 -.2213730 CGTF# 1 .9973707 -.3115853 -.1118611 -.0241488 CGTF# 2 .0089794 1.0391572 .4433563 .0865697 CGTF# 3 -.0014632 .0157918 -1.0796007 -.3065691 CGTF# 4 .0002523 -.0011798 -.0044511 1.0388572 P Symmetry 2P 3P Orbital Energy = -22.1380739 -2.0493354 CGTF# 5 .9976352 .3631470 CGTF# 6 .0069765 -1.0616511 D Symmetry 3D Orbital Energy = -.3722166 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (7433/74/7) 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 = -1149.8360328186 Virial Ratio = -2.0000000359 Kinetic Energy = 1149.8359915617 Potential Energy = -2299.6720243803 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 126987.6347051 19048.4515884 4334.9495535 1226.2375473 399.4672307 Expnt.= 142.6597513 52.5921807 Coeff.= .0006408 .0049506 .0253717 .0982486 .2735510 Coeff.= .4638658 .2789730 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 307.1091023 94.9182799 14.4906694 5.8765532 Coeff.= -.0240012 -.1151124 .5839445 .5051804 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.4883035 1.5544866 .6279760 Coeff.= -.2247687 .7164823 .4154999 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .7450213 .1008735 .0372960 Coeff.= -.1354838 .6227888 .4734652 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2444.3879466 579.3801563 186.8308031 70.3007262 28.9044052 Expnt.= 12.4447733 5.2489212 Coeff.= .0011177 .0094012 .0475999 .1626432 .3521015 Coeff.= .4327763 .1833187 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 25.7617663 3.4390523 1.3664560 .5152915 Coeff.= -.0164211 .3224418 .5539252 .2425788 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 87.8913142 25.9370088 9.3742341 3.7389667 1.5120899 Expnt.= .5891351 .2085988 Coeff.= .0048935 .0339283 .1251288 .2834039 .3949485 Coeff.= .3524835 .1518598 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.5239834 -29.1063732 -3.8152326 -.2474181 CGTF# 1 .9973273 -.3135442 -.1142970 -.0252214 CGTF# 2 .0090793 1.0394733 .4523946 .0916130 CGTF# 3 -.0014955 .0161610 -1.0828009 -.3114580 CGTF# 4 .0002621 -.0013990 -.0041871 1.0399023 P Symmetry 2P 3P Orbital Energy = -24.8111717 -2.4783966 CGTF# 5 .9975137 .3716878 CGTF# 6 .0071859 -1.0644875 D Symmetry 3D Orbital Energy = -.6378643 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (7433/74/7) 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 = -1262.4105906496 Virial Ratio = -2.0000000130 Kinetic Energy = 1262.4105742894 Potential Energy = -2524.8211649390 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 137853.7493219 20678.4150352 4705.9017693 1331.1823059 433.7105267 Expnt.= 154.9289105 57.1522692 Coeff.= .0006383 .0049312 .0252764 .0979292 .2729183 Coeff.= .4637663 .2799664 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 333.2134371 103.0505737 15.8135208 6.4304132 Coeff.= -.0241400 -.1158437 .5858488 .5036102 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4715569 1.7195611 .6919375 Coeff.= -.2255383 .7171813 .4154997 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .8257812 .1093998 .0398866 Coeff.= -.1318303 .6160159 .4792039 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2678.4454914 634.8715621 204.7926611 77.1096982 31.7425268 Expnt.= 13.6985370 5.7887724 Coeff.= .0011058 .0093142 .0472828 .1621400 .3521650 Coeff.= .4328099 .1831820 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 28.5745456 3.8278666 1.5210261 .5720433 Coeff.= -.0166949 .3239054 .5535980 .2417758 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 96.1325037 28.3926839 10.2883463 4.1076076 1.6555393 Expnt.= .6388555 .2227633 Coeff.= .0050872 .0354178 .1302855 .2893966 .3938233 Coeff.= .3470747 .1525638 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -261.3625327 -31.9320441 -4.1677490 -.2576427 CGTF# 1 .9972962 -.3153040 -.1158804 -.0252430 CGTF# 2 .0091389 1.0399169 .4566193 .0913028 CGTF# 3 -.0015047 .0161929 -1.0842789 -.3077187 CGTF# 4 .0002597 -.0013680 -.0042441 1.0388407 P Symmetry 2P 3P Orbital Energy = -27.4120683 -2.7408172 CGTF# 5 .9974119 .3760616 CGTF# 6 .0074043 -1.0659259 D Symmetry 3D Orbital Energy = -.6456704 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (7433/74/7) 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 = -1381.3784513403 Virial Ratio = -1.9999999547 Kinetic Energy = 1381.3785138958 Potential Energy = -2762.7569652361 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 149189.9401191 22378.4275267 5092.6478075 1440.5445114 469.3788572 Expnt.= 167.7058982 61.9024971 Coeff.= .0006359 .0049127 .0251861 .0976306 .2723371 Coeff.= .4636843 .2808758 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 360.4606278 111.5374782 17.1924519 7.0065486 Coeff.= -.0242592 -.1165106 .5877152 .5020622 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.5011183 1.8906479 .7575362 Coeff.= -.2259380 .7173093 .4158655 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .9048652 .1174999 .0422955 Coeff.= -.1283165 .6097892 .4844820 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 2924.7405663 693.2473677 223.6767795 84.2624384 34.7205981 Expnt.= 15.0122045 6.3529884 Coeff.= .0010939 .0092271 .0469625 .1616208 .3522277 Coeff.= .4329222 .1831025 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 31.5328995 4.2348787 1.6818766 .6307851 Coeff.= -.0169231 .3249447 .5531713 .2416241 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 105.3652590 31.1513612 11.3194663 4.5261789 1.8220570 Expnt.= .6995148 .2417230 Coeff.= .0052099 .0364661 .1339935 .2937036 .3931279 Coeff.= .3428385 .1520998 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -283.0537064 -34.8644703 -4.5223178 -.2668010 CGTF# 1 .9972685 -.3169143 -.1172363 -.0251444 CGTF# 2 .0091902 1.0403383 .4601014 .0905536 CGTF# 3 -.0015107 .0162001 -1.0855109 -.3031568 CGTF# 4 .0002563 -.0013359 -.0042806 1.0376142 P Symmetry 2P 3P Orbital Energy = -30.1183026 -3.0046139 CGTF# 5 .9973194 .3796589 CGTF# 6 .0076058 -1.0671125 D Symmetry 3D Orbital Energy = -.6739626 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (7433/74/7) 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 = -1506.8315868097 Virial Ratio = -1.9999999214 Kinetic Energy = 1506.8317052655 Potential Energy = -3013.6632920752 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 160910.5133707 24136.8047667 5492.9048757 1553.8136773 506.3527874 Expnt.= 180.9643335 66.8376906 Coeff.= .0006339 .0048977 .0251117 .0973789 .2718322 Coeff.= .4635909 .2816650 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 388.8464471 120.3763847 18.6282630 7.6058783 Coeff.= -.0243622 -.1171240 .5894788 .5005983 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.5767684 2.0685801 .8254193 Coeff.= -.2261737 .7172532 .4163082 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .9857353 .1255959 .0446661 Coeff.= -.1250659 .6038962 .4895514 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 3177.7549313 753.2080903 243.0772269 91.6173399 37.7879686 Expnt.= 16.3695753 6.9373598 Coeff.= .0010855 .0091669 .0467575 .1613689 .3524976 Coeff.= .4327915 .1827432 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 34.6323691 4.6607149 1.8497096 .6918338 Coeff.= -.0171247 .3257957 .5527925 .2416253 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 115.2068550 34.0938969 12.4201216 4.9728283 1.9999793 Expnt.= .7645751 .2621515 Coeff.= .0053006 .0373021 .1369998 .2971671 .3925835 Coeff.= .3393767 .1516831 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.6062758 -37.9135445 -4.8855541 -.2755431 CGTF# 1 .9972441 -.3183960 -.1184421 -.0250072 CGTF# 2 .0092337 1.0407344 .4631397 .0897066 CGTF# 3 -.0015147 .0161973 -1.0865932 -.2985516 CGTF# 4 .0002525 -.0013055 -.0043108 1.0364089 P Symmetry 2P 3P Orbital Energy = -32.9396084 -3.2757691 CGTF# 5 .9972393 .3827971 CGTF# 6 .0077774 -1.0681570 D Symmetry 3D Orbital Energy = -.7052121 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (7433/74/7) 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 = -1638.9191526704 Virial Ratio = -1.9999999252 Kinetic Energy = 1638.9192753226 Potential Energy = -3277.8384279930 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 172950.3153691 25942.8110887 5903.8483664 1670.0440720 544.2573173 Expnt.= 194.5666670 71.9129267 Coeff.= 0.0006327 0.0048884 0.0250669 0.0972361 0.2715770 Coeff.= 0.4635258 0.2820539 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 419.0064082 129.7196382 20.0840959 8.2026564 Coeff.= -0.0243959 -0.1176620 0.5932615 0.4970903 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7246099 2.2323398 0.8649399 Coeff.= -0.2251576 0.7209505 0.4134186 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9380015 0.1039143 0.0371542 Coeff.= -0.0987965 0.5740370 0.5063508 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 3437.7602998 814.8650933 263.0369963 99.1852653 40.9409600 Expnt.= 17.7672605 7.5366604 Coeff.= 0.0010799 0.0091280 0.0466444 0.1613592 0.3530708 Coeff.= 0.4324648 0.1820414 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 38.1023642 5.0724463 1.9918943 0.7275806 Coeff.= -0.0171665 0.3290427 0.5513742 0.2438423 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 113.1667408 33.3939019 12.1099128 4.7945958 1.8804223 Expnt.= 0.6865873 0.2196924 Coeff.= 0.0063171 0.0433266 0.1534759 0.3113273 0.3864347 Coeff.= 0.3286446 0.1645887 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -328.7782346 -40.8130954 -5.0080935 -0.2372831 CGTF# 1 0.9972371 -0.3197088 -0.1189197 -0.0211273 CGTF# 2 0.0092195 1.0412993 0.4617100 0.0736002 CGTF# 3 -0.0014808 0.0157739 -1.0862263 -0.2525971 CGTF# 4 0.0002074 -0.0010763 -0.0044521 1.0260904 P Symmetry 2P 3P Orbital Energy = -35.6144485 -3.3213550 CGTF# 5 0.9971819 0.3824795 CGTF# 6 0.0079463 -1.0679883 D Symmetry 3D Orbital Energy = -0.4880765 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (7433/74/7) 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 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 = -1777.8017777842 Virial Ratio = -1.9999999304 Kinetic Energy = 1777.8019015428 Potential Energy = -3555.6036793270 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 185712.9179591 27856.8025374 6339.3685062 1793.2510147 584.4837425 Expnt.= 208.9813890 77.2732814 Coeff.= 0.0006303 0.0048703 0.0249775 0.0969324 0.2709516 Coeff.= 0.4634365 0.2830357 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 448.9729000 139.1013857 21.6706666 8.8739403 Coeff.= -0.0245343 -0.1182096 0.5927152 0.4979129 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.8669879 2.4443944 0.9675903 Coeff.= -0.2262474 0.7167689 0.4173062 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.1511628 0.1414916 0.0492058 Coeff.= -0.1191472 0.5932804 0.4987729 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 3711.6366764 879.7797972 284.0489614 107.1570073 44.2705536 Expnt.= 19.2413252 8.1742692 Coeff.= 0.0010723 0.0090727 0.0464480 0.1610775 0.3532008 Coeff.= 0.4323902 0.1818835 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 41.2517628 5.5690883 2.2063539 0.8208471 Coeff.= -0.0174590 0.3269496 0.5520791 0.2421760 CGTF# 7: Type = 3d Primitives = 7 Expnt.= 136.3079532 40.4103241 14.7879316 5.9358039 2.3855486 Expnt.= 0.9070022 0.3075681 Coeff.= 0.0054415 0.0386610 0.1418634 0.3026527 0.3917283 Coeff.= 0.3336084 0.1503034 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -353.2897540 -44.3565255 -5.6348619 -0.2916199 CGTF# 1 0.9972021 -0.3210288 -0.1204737 -0.0246199 CGTF# 2 0.0093050 1.0414589 0.4680751 0.0877004 CGTF# 3 -0.0015182 0.0161679 -1.0883693 -0.2890439 CGTF# 4 0.0002445 -0.0012484 -0.0043455 1.0340189 P Symmetry 2P 3P Orbital Energy = -38.9221599 -3.8368622 CGTF# 5 0.9971021 0.3879182 CGTF# 6 0.0080709 -1.0698729 D Symmetry 3D Orbital Energy = -0.7802452 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (7433/743/7) 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 = -1923.2132683859 Virial Ratio = -1.9999999319 Kinetic Energy = 1923.2133994202 Potential Energy = -3846.4266678061 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 198935.3716646 29839.8141139 6790.6384017 1920.9305254 626.1875963 Expnt.= 223.9311938 82.8353735 Coeff.= 0.0006281 0.0048533 0.0248932 0.0966436 0.2703474 Coeff.= 0.4633347 0.2839941 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 479.8608595 148.7836927 23.3241558 9.5780269 Coeff.= -0.0246774 -0.1187382 0.5918155 0.4990669 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.0534900 2.6670242 1.0805399 Coeff.= -0.2283321 0.7142959 0.4197434 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3559980 0.1876358 0.0674107 Coeff.= -0.1465619 0.6455009 0.4577425 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 4008.3084048 950.1189412 306.8337126 115.8082551 47.8947189 Expnt.= 20.8407913 8.8748092 Coeff.= 0.0010596 0.0089745 0.0460404 0.1601682 0.3525105 Coeff.= 0.4328337 0.1828099 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 44.1382353 6.1637284 2.4986955 0.9662673 Coeff.= -0.0177696 0.3162051 0.5469257 0.2532300 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3018671 0.1086435 0.0393410 Coeff.= 0.2551856 0.5445934 0.3345876 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 160.9437464 47.8669314 17.6465231 7.1583993 2.9321440 Expnt.= 1.1506022 0.4086805 Coeff.= 0.0047954 0.0350857 0.1325746 0.2946987 0.3953913 Coeff.= 0.3386173 0.1400476 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -378.8029489 -48.1633035 -6.3919315 -0.4236762 CGTF# 1 0.9971657 -0.3222465 -0.1221285 -0.0289096 CGTF# 2 0.0093963 1.0415636 0.4738706 0.1045507 CGTF# 3 -0.0015648 0.0166442 -1.0901117 -0.3341692 CGTF# 4 0.0002902 -0.0014694 -0.0048425 1.0450597 P Symmetry 2P 3P 4P Orbital Energy = -42.4915556 -4.4801807 -0.2081072 CGTF# 5 0.9969016 0.3941405 0.0651029 CGTF# 6 0.0085220 -1.0709386 -0.2162783 CGTF# 7 -0.0004463 -0.0055975 1.0191454 D Symmetry 3D Orbital Energy = -1.1913050 CGTF# 8 1.0000000 ------------------------------------------------------------------------------ GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (7433/743/7) 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 = -2075.3097369532 Virial Ratio = -1.9999999573 Kinetic Energy = 2075.3098254972 Potential Energy = -4150.6195624504 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 212680.3963646 31901.6672927 7259.8608580 2053.6845039 669.5382086 Expnt.= 239.4577248 88.6062967 Coeff.= 0.0006258 0.0048354 0.0248045 0.0963387 0.2697203 Coeff.= 0.4632491 0.2849867 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 511.7577584 158.7854074 25.0406786 10.3117070 Coeff.= -0.0248149 -0.1192442 0.5908417 0.5002774 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.2886539 2.8977441 1.1986756 Coeff.= -0.2309609 0.7157126 0.4186369 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5839603 0.2345551 0.0858523 Coeff.= -0.1689321 0.6720361 0.4407728 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 4318.6290395 1023.6790333 330.6544240 124.8548283 51.6868128 Expnt.= 22.5207411 9.6082068 Coeff.= 0.0010469 0.0088765 0.0456309 0.1592310 0.3516539 Coeff.= 0.4332891 0.1839810 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 47.3738766 6.7428303 2.7709576 1.0972212 Coeff.= -0.0180989 0.3124109 0.5466286 0.2535133 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3763763 0.1430361 0.0538683 Coeff.= 0.2945064 0.5462725 0.2833243 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 185.6411919 55.3304643 20.5142815 8.3866614 3.4832327 Expnt.= 1.3985794 0.5117538 Coeff.= 0.0043649 0.0326637 0.1262502 0.2892422 0.3985625 Coeff.= 0.3415843 0.1319329 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -405.2284647 -52.1454411 -7.1886455 -0.5526115 CGTF# 1 0.9971291 -0.3233824 -0.1238660 -0.0321917 CGTF# 2 0.0094899 1.0416570 0.4795512 0.1183429 CGTF# 3 -0.0016093 0.0170736 -1.0919115 -0.3654076 CGTF# 4 0.0003263 -0.0016374 -0.0052018 1.0534096 P Symmetry 2P 3P 4P Orbital Energy = -46.2340588 -5.1598364 -0.2868894 CGTF# 5 0.9967499 0.4003821 0.0798341 CGTF# 6 0.0088260 -1.0727617 -0.2657080 CGTF# 7 -0.0005458 -0.0061755 1.0288427 D Symmetry 3D Orbital Energy = -1.6332352 CGTF# 8 1.0000000 ------------------------------------------------------------------------------ ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (7433/743/7) 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 = -2234.1860858112 Virial Ratio = -1.9999999455 Kinetic Energy = 2234.1862076534 Potential Energy = -4468.3722934647 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 226850.4945166 34026.8620034 7743.4956854 2190.5399030 714.2499635 Expnt.= 255.4835257 94.5675610 Coeff.= .0006237 .0048197 .0247264 .0960688 .2691525 Coeff.= .4631531 .2858908 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 544.6724767 169.1084486 26.8202005 11.0751117 Coeff.= -.0249460 -.1197275 .5898213 .5015171 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.5721485 3.1367353 1.3211939 Coeff.= -.2338678 .7200509 .4148843 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.8238497 .2832251 .1051116 Coeff.= -.1882004 .6897928 .4314458 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 4643.6977491 1100.7269320 355.6063572 134.3333383 55.6654373 Expnt.= 24.2870814 10.3809248 Coeff.= .0010340 .0087757 .0452042 .1582233 .3506146 Coeff.= .4337970 .1853891 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 50.7570216 7.3425069 3.0538103 1.2331205 Coeff.= -.0184246 .3099269 .5473682 .2518184 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .4531015 .1775270 .0685610 Coeff.= .3242545 .5427245 .2502035 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 210.8419620 62.9392923 23.4422474 9.6428079 4.0486319 Expnt.= 1.6548846 .6184658 Coeff.= .0040503 .0308658 .1215530 .2851756 .4013349 Coeff.= .3434350 .1253989 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -432.5695415 -56.3050040 -8.0274790 -.6852399 CGTF# 1 .9970943 -.3244492 -.1256226 -.0349442 CGTF# 2 .0095786 1.0417428 .4850948 .1303941 CGTF# 3 -.0016511 .0174666 -1.0937129 -.3897190 CGTF# 4 .0003568 -.0017764 -.0055318 1.0602511 P Symmetry 2P 3P 4P Orbital Energy = -50.1518679 -5.8791890 -.3690239 CGTF# 5 .9966003 .4066168 .0915364 CGTF# 6 .0091186 -1.0747756 -.3048748 CGTF# 7 -.0006227 -.0061920 1.0379313 D Symmetry 3D Orbital Energy = -2.1112487 CGTF# 8 1.0000000 ------------------------------------------------------------------------------ SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (7433/743/7) 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 = -2399.8122188492 Virial Ratio = -1.9999999318 Kinetic Energy = 2399.8123825483 Potential Energy = -4799.6246013975 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 241498.6382409 36223.7408736 8243.4547006 2332.0080828 760.4702669 Expnt.= 272.0485848 100.7295011 Coeff.= 0.0006217 0.0048044 0.0246506 0.0958071 0.2686017 Coeff.= 0.4630604 0.2867693 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 578.5796313 179.7486759 28.6642790 11.8693555 Coeff.= -0.0250726 -0.1201896 0.5887203 0.5028219 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 19.9031660 3.3851284 1.4483918 Coeff.= -0.2368939 0.7262025 0.4095285 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0728541 0.3352235 0.1251479 Coeff.= -0.2059916 0.7087613 0.4209996 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 4987.1768459 1182.1765262 381.9907152 144.3524457 59.8682607 Expnt.= 26.1507531 11.1948834 Coeff.= 0.0010196 0.0086626 0.0447140 0.1570336 0.3493520 Coeff.= 0.4345021 0.1871029 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 54.3041566 7.9587015 3.3433343 1.3700986 Coeff.= -0.0187380 0.3088417 0.5492544 0.2480440 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5441071 0.2107083 0.0794330 Coeff.= 0.3406015 0.5343832 0.2473453 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 237.0548228 70.8504951 26.4912435 10.9539115 4.6411645 Expnt.= 1.9254421 0.7322816 Coeff.= 0.0037980 0.0293940 0.1176652 0.2816682 0.4036344 Coeff.= 0.3449143 0.1202533 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -460.8499136 -60.6639746 -8.9300237 -0.8367232 CGTF# 1 0.9970599 -0.3254581 -0.1273617 -0.0374900 CGTF# 2 0.0096671 1.0418175 0.4905169 0.1416722 CGTF# 3 -0.0016928 0.0178420 -1.0954946 -0.4116467 CGTF# 4 0.0003853 -0.0019027 -0.0058580 1.0666920 P Symmetry 2P 3P 4P Orbital Energy = -54.2671086 -6.6601275 -0.4023748 CGTF# 5 0.9964562 0.4126212 0.1007108 CGTF# 6 0.0093934 -1.0766377 -0.3355335 CGTF# 7 -0.0006858 -0.0067263 1.0456607 D Symmetry 3D Orbital Energy = -2.6483289 CGTF# 8 1.0000000 ------------------------------------------------------------------------------ BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (7433/743/7) 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 = -2572.3829356904 Virial Ratio = -1.9999999623 Kinetic Energy = 2572.3830326349 Potential Energy = -5144.7659683253 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 256645.2030355 38495.7766882 8760.5091678 2478.2838088 808.2447353 Expnt.= 289.1625263 107.0934730 Coeff.= 0.0006197 0.0047890 0.0245746 0.0955464 0.2680610 Coeff.= 0.4629766 0.2876335 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 613.5224517 190.7138377 30.5707659 12.6928876 Coeff.= -0.0251920 -0.1206300 0.5876350 0.5040970 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.2820418 3.6421401 1.5786498 Coeff.= -0.2399214 0.7340822 0.4026088 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3287828 0.3897857 0.1463345 Coeff.= -0.2209198 0.7214828 0.4156847 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 5342.2168571 1266.3113494 409.2546341 154.7191943 64.2264072 Expnt.= 28.0884743 12.0437882 Coeff.= 0.0010066 0.0085603 0.0442671 0.1559272 0.3480999 Coeff.= 0.4351268 0.1887696 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 57.9722827 8.6008238 3.6481398 1.5138268 Coeff.= -0.0190349 0.3079146 0.5512363 0.2443004 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6376017 0.2473004 0.0927539 Coeff.= 0.3544045 0.5292908 0.2390561 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 264.0046183 78.9818414 29.6281255 12.3049905 5.2531256 Expnt.= 2.2061741 0.8503817 Coeff.= 0.0035989 0.0282183 0.1145674 0.2789067 0.4057517 Coeff.= 0.3458357 0.1158391 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -490.0419714 -65.1949539 -9.8698466 -0.9920152 CGTF# 1 0.9970263 -0.3264120 -0.1290576 -0.0397300 CGTF# 2 0.0097541 1.0418899 0.4957900 0.1516170 CGTF# 3 -0.0017330 0.0181823 -1.0972610 -0.4305418 CGTF# 4 0.0004106 -0.0020120 -0.0061593 1.0724283 P Symmetry 2P 3P 4P Orbital Energy = -58.5524902 -7.4768894 -0.4565899 CGTF# 5 0.9963158 0.4184247 0.1092805 CGTF# 6 0.0096568 -1.0784067 -0.3638268 CGTF# 7 -0.0007469 -0.0073956 1.0532986 D Symmetry 3D Orbital Energy = -3.2189571 CGTF# 8 1.0000000 ------------------------------------------------------------------------------ KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (7433/743/7) 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 = -2751.9934102802 Virial Ratio = -1.9999999180 Kinetic Energy = 2751.9936358503 Potential Energy = -5503.9870461305 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 272273.9516544 40839.6380531 9293.8013969 2629.1406836 857.5216086 Expnt.= 306.8136880 113.6568066 Coeff.= 0.0006178 0.0047743 0.0245017 0.0952957 0.2675388 Coeff.= 0.4628960 0.2884680 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 649.4855950 202.0024078 32.5399263 13.5458193 Coeff.= -0.0253055 -0.1210492 0.5865636 0.5053461 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.7081739 3.9084807 1.7118994 Coeff.= -0.2428935 0.7430419 0.3947352 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5920302 0.4470959 0.1687444 Coeff.= -0.2334466 0.7304030 0.4132369 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 5711.4782793 1353.8372310 437.6029452 165.4941106 68.7596348 Expnt.= 30.1061380 12.9288860 Coeff.= 0.0009939 0.0084600 0.0438306 0.1548405 0.3468251 Coeff.= 0.4357538 0.1904458 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 61.7599530 9.2691092 3.9685173 1.6642140 Coeff.= -0.0193139 0.3070559 0.5532003 0.2407769 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7348733 0.2867559 0.1078404 Coeff.= 0.3656551 0.5255660 0.2301528 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 291.7954579 87.3663620 32.8647127 13.7011823 5.8870803 Expnt.= 2.4982945 0.9733534 Coeff.= 0.0034365 0.0272480 0.1120194 0.2766543 0.4076738 Coeff.= 0.3463943 0.1120447 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -520.1461796 -69.8979450 -10.8474338 -1.1522600 CGTF# 1 0.9969937 -0.3273168 -0.1306967 -0.0417466 CGTF# 2 0.0098387 1.0419607 0.5009139 0.1604872 CGTF# 3 -0.0017717 0.0184928 -1.0990051 -0.4475116 CGTF# 4 0.0004335 -0.0021093 -0.0064400 1.0777289 P Symmetry 2P 3P 4P Orbital Energy = -63.0080921 -8.3302373 -0.5236798 CGTF# 5 0.9961827 0.4242131 0.1163091 CGTF# 6 0.0098980 -1.0808112 -0.3874339 CGTF# 7 -0.0007732 -0.0061514 1.0606235 D Symmetry 3D Orbital Energy = -3.8240788 CGTF# 8 1.0000000 ------------------------------------------------------------------------------