******************************************************************************** * E.X.X. SrB4O7 (SrB4O7) ******************************************************************************** * E.X.X.x. SrB4O7 * Structure: * J. Krogh-Moe, Acta Chem. Scand. 18 (1964) 2055. * No. 31: Pmn21 orthorombic. a=10.711_A, b=4.427_A, c=4.235_A * Embedding potentials: * M. DeJong, A. Meijerink, R.A. Gordon, Z. Barandiaran, * and L. Seijo, J.Phys.Chem. * Out of SCEI DKH-HF calculations * /Sr.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-Sr. * /Sr.ECP.DeJong.23s19p.1s1p.0e-AIMP-SrB4O7-Sr. * /B.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-B1. * /B.ECP.DeJong.12s.1s.0e-AIMP-SrB4O7-B1. * /B.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-B2. * /B.ECP.DeJong.12s.1s.0e-AIMP-SrB4O7-B2. * /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O1. * /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O2. * /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O3. * /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O4. ******************************************************************************** /Sr.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-Sr. Embedding AIMP of Sr(2+) in SrB4O7 Thu.Oct.31.12:48:40.CET.2013 2.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * Orbital collapse correction: B4p*1.5 * M1 15 519480.0000 103377.0000 29385.00000 9428.600000 3331.100000 1271.030000 497.7000000 192.5800000 87.15700000 39.89200000 14.45690000 7.361200000 2.279880000 0.9661500000 0.4848200000 0.1246951487 0.1203066094 0.2044410295 0.3372163958 0.5313002719 0.7344986570 0.8497632487 1.367032964 2.172600514 1.155895918 3.116162427 3.530093097 1.165266114 2.217365179 0.3733624264 M2 0 COREREP 1.000 PROJOP 2 23 4 2 2 2 2 1189.738307 165.7153946 27.42759728 3.411758248 1356926000. 141892800.0 22561580.00 4799192.000 1219783.000 353526.8000 113622.0000 39972.54000 15034.94000 5926.680000 2407.021000 1006.711000 433.0884000 190.2821000 83.26883000 37.21683000 16.95688000 6.032933000 2.731918000 0.7281678000 0.3242768000 0.5551481000E-01 0.2320024000E-01 -0.000000340651 0.000000181950 -0.000000008149 0.000000036040 0.000001034686 -0.000000663016 0.000000108859 -0.000000140399 0.000117462180 -0.000037273402 -0.000016614867 -0.000005298035 0.000244112556 -0.000083183164 -0.000030226861 -0.000012614320 0.000643593916 -0.000202678674 -0.000092676137 -0.000028545420 0.001505292436 -0.000510605412 -0.000190195181 -0.000077110287 0.003442507457 -0.001116595221 -0.000478499151 -0.000160017593 0.007764302751 -0.002590811566 -0.001045467504 -0.000379671806 0.017891929039 -0.005974229665 -0.002478635255 -0.000874817336 0.042507690752 -0.014587804436 -0.005973607211 -0.002131194458 0.100764156203 -0.035796918350 -0.014953566786 -0.005312772378 0.214675235736 -0.083955464807 -0.034936234511 -0.012487690420 0.352302019486 -0.164658179874 -0.071862836607 -0.025683013904 0.328063936573 -0.218173511992 -0.097004733023 -0.035248008849 0.097408305277 0.020711814235 0.006717517527 0.002991899141 -0.000362403301 0.571379625740 0.414249148707 0.160229394759 0.001729106163 0.500447128026 0.466158924625 0.196546960624 -0.000783057905 0.057812051502 -0.575040203921 -0.317973981095 0.000349519066 -0.008345506603 -0.705899499886 -0.605612836504 -0.000133753433 0.002594412038 -0.051340134789 0.628781355864 0.000070827466 -0.001337256791 0.012425075055 0.659914610982 -0.000019651248 0.000351202054 -0.002616466313 -0.001116386002 0.000009449632 -0.000172134816 0.001332807897 -0.007351075624 19 3 6 6 6 146.8277475 21.13369785 2.55 1354707.000 200274.8000 45452.31000 13185.88000 4532.657000 1769.612000 753.3427000 343.2786000 164.5665000 81.88608000 41.99079000 21.99829000 11.53409000 5.985240000 3.115460000 1.591150000 0.7655080000 0.3526135000 0.1471390000 0.000004183177 -0.000001718007 0.000000326593 0.000039200961 -0.000016423035 0.000005408596 0.000134638929 -0.000056426254 0.000018160946 0.000494097675 -0.000207369523 0.000067476867 0.001772102081 -0.000746172262 0.000240187326 0.006229496672 -0.002634963332 0.000860032047 0.020482189983 -0.008758900596 0.002822277788 0.059545026332 -0.025967027413 0.008522585011 0.145105824435 -0.065598711471 0.021275394531 0.272109517586 -0.128903904660 0.043035330161 0.350139193143 -0.175066209856 0.057029734671 0.250933194028 -0.082485320773 0.026938546655 0.076706188700 0.202320756902 -0.092027417113 0.007093426420 0.457106942553 -0.187690457249 0.000918741800 0.378085731754 -0.217314636775 -0.000030726399 0.105841077449 0.123157538900 0.000040455660 0.005855753091 0.431109576617 -0.000018514127 0.000866888347 0.565436502235 -0.000003049431 -0.000294878940 0.050137532004 12 1 10 10.70088969 1460.378000 408.2088000 153.6123000 66.61394000 31.20552000 15.42524000 7.808983000 4.001703000 2.049472000 1.010408000 0.4266102000 0.3612143000 0.000207525566 0.001941277345 0.011063235742 0.042892916162 0.119961383065 0.237079222898 0.326276796150 0.310273903141 0.176716927680 0.046721773866 0.004268646913 -0.001087438232 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /Sr.ECP.DeJong.23s19p.1s1p.0e-AIMP-SrB4O7-Sr. Embedding AIMP of Sr(2+) in SrB4O7 with orthogonality orbitals Thu.Oct.31.12:48:40.CET.2013 2.000 1 23 1 1356926000. 141892800.0 22561580.00 4799192.000 1219783.000 353526.8000 113622.0000 39972.54000 15034.94000 5926.680000 2407.021000 1006.711000 433.0884000 190.2821000 83.26883000 37.21683000 16.95688000 6.032933000 2.731918000 0.7281678000 0.3242768000 0.5551481000E-01 0.2320024000E-01 0.000000036040 -0.000000140399 -0.000005298035 -0.000012614320 -0.000028545420 -0.000077110287 -0.000160017593 -0.000379671806 -0.000874817336 -0.002131194458 -0.005312772378 -0.012487690420 -0.025683013904 -0.035248008849 0.002991899141 0.160229394759 0.196546960624 -0.317973981095 -0.605612836504 0.628781355864 0.659914610982 -0.001116386002 -0.007351075624 19 1 1354707.000 200274.8000 45452.31000 13185.88000 4532.657000 1769.612000 753.3427000 343.2786000 164.5665000 81.88608000 41.99079000 21.99829000 11.53409000 5.985240000 3.115460000 1.591150000 0.7655080000 0.3526135000 0.1471390000 0.000000326593 0.000005408596 0.000018160946 0.000067476867 0.000240187326 0.000860032047 0.002822277788 0.008522585011 0.021275394531 0.043035330161 0.057029734671 0.026938546655 -0.092027417113 -0.187690457249 -0.217314636775 0.123157538900 0.431109576617 0.565436502235 0.050137532004 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * Orbital collapse correction: B4p*1.5 * M1 15 519480.0000 103377.0000 29385.00000 9428.600000 3331.100000 1271.030000 497.7000000 192.5800000 87.15700000 39.89200000 14.45690000 7.361200000 2.279880000 0.9661500000 0.4848200000 0.1246951487 0.1203066094 0.2044410295 0.3372163958 0.5313002719 0.7344986570 0.8497632487 1.367032964 2.172600514 1.155895918 3.116162427 3.530093097 1.165266114 2.217365179 0.3733624264 M2 0 COREREP 1.000 PROJOP 2 23 4 2 2 2 2 1189.738307 165.7153946 27.42759728 3.411758248 1356926000. 141892800.0 22561580.00 4799192.000 1219783.000 353526.8000 113622.0000 39972.54000 15034.94000 5926.680000 2407.021000 1006.711000 433.0884000 190.2821000 83.26883000 37.21683000 16.95688000 6.032933000 2.731918000 0.7281678000 0.3242768000 0.5551481000E-01 0.2320024000E-01 -0.000000340651 0.000000181950 -0.000000008149 0.000000036040 0.000001034686 -0.000000663016 0.000000108859 -0.000000140399 0.000117462180 -0.000037273402 -0.000016614867 -0.000005298035 0.000244112556 -0.000083183164 -0.000030226861 -0.000012614320 0.000643593916 -0.000202678674 -0.000092676137 -0.000028545420 0.001505292436 -0.000510605412 -0.000190195181 -0.000077110287 0.003442507457 -0.001116595221 -0.000478499151 -0.000160017593 0.007764302751 -0.002590811566 -0.001045467504 -0.000379671806 0.017891929039 -0.005974229665 -0.002478635255 -0.000874817336 0.042507690752 -0.014587804436 -0.005973607211 -0.002131194458 0.100764156203 -0.035796918350 -0.014953566786 -0.005312772378 0.214675235736 -0.083955464807 -0.034936234511 -0.012487690420 0.352302019486 -0.164658179874 -0.071862836607 -0.025683013904 0.328063936573 -0.218173511992 -0.097004733023 -0.035248008849 0.097408305277 0.020711814235 0.006717517527 0.002991899141 -0.000362403301 0.571379625740 0.414249148707 0.160229394759 0.001729106163 0.500447128026 0.466158924625 0.196546960624 -0.000783057905 0.057812051502 -0.575040203921 -0.317973981095 0.000349519066 -0.008345506603 -0.705899499886 -0.605612836504 -0.000133753433 0.002594412038 -0.051340134789 0.628781355864 0.000070827466 -0.001337256791 0.012425075055 0.659914610982 -0.000019651248 0.000351202054 -0.002616466313 -0.001116386002 0.000009449632 -0.000172134816 0.001332807897 -0.007351075624 19 3 6 6 6 146.8277475 21.13369785 2.55 1354707.000 200274.8000 45452.31000 13185.88000 4532.657000 1769.612000 753.3427000 343.2786000 164.5665000 81.88608000 41.99079000 21.99829000 11.53409000 5.985240000 3.115460000 1.591150000 0.7655080000 0.3526135000 0.1471390000 0.000004183177 -0.000001718007 0.000000326593 0.000039200961 -0.000016423035 0.000005408596 0.000134638929 -0.000056426254 0.000018160946 0.000494097675 -0.000207369523 0.000067476867 0.001772102081 -0.000746172262 0.000240187326 0.006229496672 -0.002634963332 0.000860032047 0.020482189983 -0.008758900596 0.002822277788 0.059545026332 -0.025967027413 0.008522585011 0.145105824435 -0.065598711471 0.021275394531 0.272109517586 -0.128903904660 0.043035330161 0.350139193143 -0.175066209856 0.057029734671 0.250933194028 -0.082485320773 0.026938546655 0.076706188700 0.202320756902 -0.092027417113 0.007093426420 0.457106942553 -0.187690457249 0.000918741800 0.378085731754 -0.217314636775 -0.000030726399 0.105841077449 0.123157538900 0.000040455660 0.005855753091 0.431109576617 -0.000018514127 0.000866888347 0.565436502235 -0.000003049431 -0.000294878940 0.050137532004 12 1 10 10.70088969 1460.378000 408.2088000 153.6123000 66.61394000 31.20552000 15.42524000 7.808983000 4.001703000 2.049472000 1.010408000 0.4266102000 0.3612143000 0.000207525566 0.001941277345 0.011063235742 0.042892916162 0.119961383065 0.237079222898 0.326276796150 0.310273903141 0.176716927680 0.046721773866 0.004268646913 -0.001087438232 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /B.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-B1. Embedding AIMP of B1(3+) in SrB4O7 Thu.Oct.31.12:49:50.CET.2013 3.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 9 263394.0000 29964.40000 5445.110000 1207.001000 312.1720000 92.86440000 31.34920000 11.82511000 4.809730000 0.6107086726E-02 0.9360784562E-02 0.1916673393E-01 0.3691456975E-01 0.6819349982E-01 0.1221492159 0.1885624681 0.1718095773 0.4440273050E-01 M2 0 COREREP 1.000 PROJOP 0 12 1 2 15.84392109 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263549 0.000280330631 0.001719038600 0.008713734635 0.035226984238 0.113844246389 0.273589818359 0.429103263688 0.277361188835 0.030019312736 -0.023144281486 0.001374587134 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /B.ECP.DeJong.12s.1s.0e-AIMP-SrB4O7-B1. Embedding AIMP of B1(3+) in SrB4O7 with orthogonality orbitals Thu.Oct.31.12:49:50.CET.2013 3.000 0 12 1 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263549 0.000280330631 0.001719038600 0.008713734635 0.035226984238 0.113844246389 0.273589818359 0.429103263688 0.277361188835 0.030019312736 -0.023144281486 0.001374587134 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 9 263394.0000 29964.40000 5445.110000 1207.001000 312.1720000 92.86440000 31.34920000 11.82511000 4.809730000 0.6107086726E-02 0.9360784562E-02 0.1916673393E-01 0.3691456975E-01 0.6819349982E-01 0.1221492159 0.1885624681 0.1718095773 0.4440273050E-01 M2 0 COREREP 1.000 PROJOP 0 12 1 2 15.84392109 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263549 0.000280330631 0.001719038600 0.008713734635 0.035226984238 0.113844246389 0.273589818359 0.429103263688 0.277361188835 0.030019312736 -0.023144281486 0.001374587134 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /B.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-B2. Embedding AIMP of B2(3+) in SrB4O7 Thu.Oct.31.12:51:00.CET.2013 3.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 9 263784.0000 30022.40000 5460.110000 1210.601000 313.2720000 93.21440000 31.45920000 11.86811000 4.829730000 0.6101995417E-02 0.9347413900E-02 0.1913407030E-01 0.3684929929E-01 0.6802697481E-01 0.1218982136 0.1883503971 0.1720593717 0.4489893058E-01 M2 0 COREREP 1.000 PROJOP 0 12 1 2 16.05259647 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263253 0.000280320849 0.001719003707 0.008713342510 0.035226558155 0.113837094804 0.273586915151 0.429015729556 0.277560466156 0.030043903710 -0.024037309706 0.002519530128 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /B.ECP.DeJong.12s.1s.0e-AIMP-SrB4O7-B2. Embedding AIMP of B2(3+) in SrB4O7 with orthogonality orbitals Thu.Oct.31.12:51:00.CET.2013 3.000 0 12 1 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263253 0.000280320849 0.001719003707 0.008713342510 0.035226558155 0.113837094804 0.273586915151 0.429015729556 0.277560466156 0.030043903710 -0.024037309706 0.002519530128 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 9 263784.0000 30022.40000 5460.110000 1210.601000 313.2720000 93.21440000 31.45920000 11.86811000 4.829730000 0.6101995417E-02 0.9347413900E-02 0.1913407030E-01 0.3684929929E-01 0.6802697481E-01 0.1218982136 0.1883503971 0.1720593717 0.4489893058E-01 M2 0 COREREP 1.000 PROJOP 0 12 1 2 16.05259647 1348056.000 12257.85000 1806.641000 406.4760000 113.9908000 36.85024000 13.11091000 4.964987000 1.936521000 0.5037751000 0.2060732000 0.7888486000E-01 0.000006263253 0.000280320849 0.001719003707 0.008713342510 0.035226558155 0.113837094804 0.273586915151 0.429015729556 0.277560466156 0.030043903710 -0.024037309706 0.002519530128 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O1. Embedding AIMP of O1(2-) in SrB4O7 Thu.Oct.31.12:52:17.CET.2013 -2.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 12 278045.8300 33327.01200 6331.173000 1502.826000 427.2773300 137.8270000 49.14361900 17.95833000 5.901836000 2.266421600 0.8851500000 0.1592420000 -.2277772249E-01 -.3358460274E-01 -.6693687475E-01 -.1210352146 -.2116003998 -.3552643974 -.4851648826 -.4499787163 -.6311666223 -1.182285478 -1.432826343 -.7378746211E-02 M2 0 COREREP 1.000 PROJOP 1 12 2 2 2 40.50862789 2.291666081 109234.9000 15421.33000 3272.828000 870.1072000 268.2706000 91.49282000 33.61740000 13.04648000 5.203523000 1.477429000 0.5777521000 0.2126743000 0.000121606823 0.000025790459 0.000539596480 0.000116888043 0.002449787661 0.000510113599 0.010259588825 0.002279755662 0.037778369069 0.007873481693 0.116520895256 0.027851315816 0.277222892987 0.064018574635 0.421102183089 0.150388575828 0.268138365557 0.101993573791 0.025080215122 -0.127984305204 -0.003981363790 -0.692069171013 0.001558493776 -0.289630326903 8 1 6 0.7912532234 366.4067000 66.27956000 18.74558000 6.426860000 2.444513000 0.9577170000 0.3688401000 0.1364496000 0.000382420947 0.004391484059 0.025481230003 0.087861700473 0.231254956778 0.296045982555 0.643139904469 -0.131568781919 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O2. Embedding AIMP of O2(2-) in SrB4O7 Thu.Oct.31.12:53:33.CET.2013 -2.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 12 273855.8300 32412.01200 6104.573000 1442.426000 409.1373300 132.0670000 47.04461900 17.04233000 5.561736000 2.200921600 0.8314400000 0.1679020000 -.2286739638E-01 -.3403344207E-01 -.6802117045E-01 -.1231647298 -.2155104301 -.3606653028 -.4867753515 -.4443759772 -.6448004219 -1.143325190 -1.450996262 -.5464326513E-02 M2 0 COREREP 1.000 PROJOP 1 12 2 2 2 40.49801944 2.218354121 109234.9000 15421.33000 3272.828000 870.1072000 268.2706000 91.49282000 33.61740000 13.04648000 5.203523000 1.477429000 0.5777521000 0.2126743000 0.000121626364 0.000025511137 0.000539685580 0.000115367441 0.002450171232 0.000505755680 0.010261342270 0.002245467464 0.037784264684 0.007823218621 0.116542673914 0.027377765564 0.277272655364 0.063866124399 0.421270860532 0.147068858314 0.268064579571 0.105123510686 0.024741491855 -0.149533491723 -0.003922891382 -0.622161783152 0.001495930003 -0.347580932857 8 1 6 0.6956896395 366.4067000 66.27956000 18.74558000 6.426860000 2.444513000 0.9577170000 0.3688401000 0.1364496000 0.000389476079 0.004139669056 0.026150665249 0.081295940321 0.245080046397 0.246679482419 0.675722935772 -0.110149758880 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O3. Embedding AIMP of O3(2-) in SrB4O7 Thu.Oct.31.12:54:41.CET.2013 -2.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 12 240485.8300 33230.01200 5789.473000 1203.126000 311.7073300 93.81700000 31.05261900 9.134330000 2.911036000 0.7393216000 0.7420900000 0.7366720000 -.2339439595E-01 -.3208708894E-01 -.7562751557E-01 -.1444859452 -.2648306826 -.4442696624 -.5346512795 -.6112744118 -1.062246088 -10465.98453 5182.277067 5281.900328 M2 0 COREREP 1.000 PROJOP 1 12 2 2 2 40.79744670 2.526497002 109234.9000 15421.33000 3272.828000 870.1072000 268.2706000 91.49282000 33.61740000 13.04648000 5.203523000 1.477429000 0.5777521000 0.2126743000 0.000121618455 0.000025606687 0.000539651261 0.000115971011 0.002450008661 0.000506889784 0.010260700674 0.002260199762 0.037781730892 0.007830075663 0.116535848867 0.027593208727 0.277250352264 0.063769158285 0.421203016421 0.148709473615 0.268077667342 0.103080582323 0.024931273791 -0.139446038475 -0.004030213000 -0.651097869092 0.001602176405 -0.324446283041 8 1 6 1.047082760 366.4067000 66.27956000 18.74558000 6.426860000 2.444513000 0.9577170000 0.3688401000 0.1364496000 0.000669904503 0.007216961502 0.044918443481 0.142082009499 0.418947352428 -0.436125476046 1.188378487920 -0.152222661004 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator /O.ECP.DeJong.0s.0s.0e-AIMP-SrB4O7-O4. Embedding AIMP of O4(2-) in SrB4O7 Thu.Oct.31.12:56:08.CET.2013 -2.000 0 0 0 * * External AIMP: * Local Pot. Param. : (ECP convention) * A(AIMP)=-Zeff*A(ECP) * M1 12 273565.8300 32348.01200 6088.973000 1438.026000 407.1373300 131.0770000 46.65161900 16.87633000 5.493236000 2.129821600 0.8311100000 0.4297520000 -.2238662185E-01 -.3334107512E-01 -.6665570446E-01 -.1208253881 -.2122351516 -.3557085563 -.4767509976 -.4232837319 -.6006439638 -1.091763078 -1.296623774 -.2997819569 M2 0 COREREP 1.000 PROJOP 1 12 2 2 2 40.44094598 2.252795696 109234.9000 15421.33000 3272.828000 870.1072000 268.2706000 91.49282000 33.61740000 13.04648000 5.203523000 1.477429000 0.5777521000 0.2126743000 0.000121611557 0.000025642460 0.000539618100 0.000116338784 0.002449880903 0.000506627581 0.010260017176 0.002271265258 0.037779872113 0.007811453522 0.116526934363 0.027772961036 0.277235909372 0.063394883527 0.421133432155 0.150259755788 0.268122938843 0.099717016700 0.025018685272 -0.122474775608 -0.004003549693 -0.687781358094 0.001583803765 -0.298138221809 8 1 6 0.6843685386 366.4067000 66.27956000 18.74558000 6.426860000 2.444513000 0.9577170000 0.3688401000 0.1364496000 0.000340703718 0.003761958464 0.022794634531 0.074611030463 0.210225441607 0.240186538177 0.582542450316 0.094961113288 * Spectral Representation Operator Core primitive basis Exchange End of Spectral Representation Operator