------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 103 103 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Lawrencium [Rn]7s(2)6d(1)5f(14), 2D 28s21p15d13f gaussian nucleus Lr Blend20 term48 add s 08 terms NUCLEAR CHARGE 103.00000 MASS NUMBER 262.00000 NUCLEAR RADIUS (COMPUTED) 0.14441170D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 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0.1000000000D+01 0.1000000000D+01 3 0.4578787600D+04 0.1000000000D+01 0.1000000000D+01 4 0.3129772100D+04 0.1000000000D+01 0.1000000000D+01 5 0.2139315900D+04 0.1000000000D+01 0.1000000000D+01 6 0.1462302200D+04 0.1000000000D+01 0.1000000000D+01 7 0.9995381000D+03 0.1000000000D+01 0.1000000000D+01 8 0.6832215700D+03 0.1000000000D+01 0.1000000000D+01 9 0.4670074200D+03 0.1000000000D+01 0.1000000000D+01 10 0.3192169900D+03 0.1000000000D+01 0.1000000000D+01 11 0.2181967100D+03 0.1000000000D+01 0.1000000000D+01 12 0.1491455900D+03 0.1000000000D+01 0.1000000000D+01 13 0.1019465700D+03 0.1000000000D+01 0.1000000000D+01 14 0.6968428400D+02 0.1000000000D+01 0.1000000000D+01 15 0.4763180700D+02 0.1000000000D+01 0.1000000000D+01 16 0.3255811600D+02 0.1000000000D+01 0.1000000000D+01 17 0.2225468700D+02 0.1000000000D+01 0.1000000000D+01 18 0.1521190800D+02 0.1000000000D+01 0.1000000000D+01 19 0.1039790700D+02 0.1000000000D+01 0.1000000000D+01 20 0.7107356900D+01 0.1000000000D+01 0.1000000000D+01 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22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 2 2 OPEN SHELLS 0 0 0 1 1 0 0 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.0 0.0 0.0 0.0 1.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.5000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.400000000000 D+ 0.600000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.400000000000000D+00 2 0.600000000000000D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -33038.04433913 eone -56052.83854656 etwo 23014.79420744 Rewinding file 20 etot -32825.25103529 eone -36908.79910882 etwo 4083.54807353 Rewinding file 20 etot -37612.97977643 eone -51742.42058002 etwo 14129.44080359 Rewinding file 20 etot -37685.18751701 eone -51295.15317226 etwo 13609.96565525 Rewinding file 20 etot -37702.88374950 eone -51065.92100642 etwo 13363.03725692 Rewinding file 20 etot -37706.29833853 eone -50986.86618353 etwo 13280.56784500 Rewinding file 20 etot -37706.94214045 eone -50974.87048081 etwo 13267.92834036 Rewinding file 20 etot -37707.08339781 eone -50970.80014048 etwo 13263.71674267 Rewinding file 20 etot -37707.11721637 eone -50967.78436589 etwo 13260.66714951 Rewinding file 20 etot -37707.12571355 eone -50966.03315612 etwo 13258.90744257 Rewinding file 20 etot -37707.12811686 eone -50965.16386682 etwo 13258.03574996 Rewinding file 20 etot -37707.12895360 eone -50964.75188668 etwo 13257.62293308 Rewinding file 20 etot -37707.12930477 eone -50964.55073085 etwo 13257.42142608 Rewinding file 20 etot -37707.12946912 eone -50964.44629889 etwo 13257.31682977 Rewinding file 20 etot -37707.12955026 eone -50964.38794127 etwo 13257.25839101 Rewinding file 20 etot -37707.12959139 eone -50964.35294427 etwo 13257.22335288 Rewinding file 20 etot -37707.12961252 eone -50964.33067171 etwo 13257.20105919 Rewinding file 20 etot -37707.12962347 eone -50964.31587924 etwo 13257.18625578 Rewinding file 20 etot -37707.12962916 eone -50964.30577018 etwo 13257.17614101 Rewinding file 20 etot -37707.12963214 eone -50964.29867390 etwo 13257.16904176 Rewinding file 20 etot -37707.12963369 eone -50964.29369057 etwo 13257.16405688 Rewinding file 20 etot -37707.12963451 eone -50964.29012095 etwo 13257.16048644 Rewinding file 20 etot -37707.12963494 eone -50964.28756574 etwo 13257.15793080 Rewinding file 20 etot -37707.12963516 eone -50964.28571928 etwo 13257.15608412 Rewinding file 20 etot -37707.12963528 eone -50964.28438855 etwo 13257.15475327 Rewinding file 20 etot -37707.12963534 eone -50964.28345900 etwo 13257.15382366 Rewinding file 20 etot -37707.12963537 eone -50964.28273270 etwo 13257.15309733 Rewinding file 20 etot -37707.12963539 eone -50964.28225832 etwo 13257.15262293 Rewinding file 20 etot -37707.12963540 eone -50964.28188946 etwo 13257.15225407 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Lawrencium [Rn]7s(2)6d(1)5f(14), 2D 28s21p15d13f gaussian nucleus Lr Blend20 term48 add s 08 terms NUCLEAR CHARGE 103.00000 NUCLEAR RADIUS 0.14441170D-03 MASS NUMBER 262.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 2 2 OPEN SHELLS 0 0 0 1 1 0 0 ENERGIES TOTAL -0.37707129635397E+05 MASS -0.37631855715473D+05 KINETIC 0.87216159026934D+05 POTNTAL -0.87291432946858D+05 SCF ITERATION NO 29 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.448D-04 VCTR(SMAL) 0.164D-06 TOTL ENRGY 0.813D-08 D(LL)-MTRX 0.967D-04 D(SL)-MTRX 0.770D-06 D(SS)-MTRX 0.808D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.6663371D+03 -1.1147807D+03 -2.9470534D+02 -8.1677460D+01 -1.9786700D+01 -3.0738081D+00 -2.4762390D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.5091501D-07 6.6445736D-08 -3.2800608D-08 1.7398527D-08 -9.0728459D-09 4.0934811D-09 1.1193358D-09 2 8.7068205D-07 -3.8335300D-07 1.8924366D-07 -1.0038417D-07 5.2349340D-08 -2.3619508D-08 -6.4585420D-09 3 -2.8312662D-06 1.2465982D-06 -6.1540508D-07 3.2645747D-07 -1.7025331D-07 7.6819535D-08 2.1005487D-08 4 7.1364075D-06 -3.1422009D-06 1.5512684D-06 -8.2297408D-07 4.2922973D-07 -1.9368289D-07 -5.2960499D-08 5 -1.6026298D-05 7.0566280D-06 -3.4839865D-06 1.8485228D-06 -9.6422453D-07 4.3512733D-07 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-3.1303045D-05 -1.2483514D-01 1.8456600D-01 -4.8573903D-02 22 -2.1744219D-05 -2.1413478D-02 4.0572171D-01 -9.9873258D-02 23 -7.4331177D-05 -1.4025734D-03 3.5910326D-01 -8.3287689D-02 24 1.5089469D-05 -5.0267606D-04 1.8390657D-01 -1.2344081D-02 25 -2.9493463D-05 1.7145613D-04 5.8087332D-02 6.9095732D-02 26 1.6394893D-05 -1.8162790D-04 9.9147520D-03 1.4007950D-01 27 -1.4463033D-05 1.2897626D-04 2.1925499D-03 1.9124465D-01 28 1.0363049D-05 -1.0116745D-04 -1.4395961D-04 2.1975996D-01 29 -7.8000073D-06 7.5641493D-05 3.8728499D-04 2.2159457D-01 30 5.7141827D-06 -5.5603535D-05 -2.4395763D-04 1.9820098D-01 31 -4.0639063D-06 4.0171213D-05 1.9801430D-04 1.4721892D-01 32 2.7890388D-06 -2.7402564D-05 -1.2862268D-04 7.9564946D-02 33 -1.7634382D-06 1.7482309D-05 8.6708410D-05 2.4043528D-02 34 9.7504490D-07 -9.6583021D-06 -4.7572972D-05 2.7526998D-03 35 -4.1494321D-07 4.1164100D-06 2.0456895D-05 3.4530403D-05 36 1.0031322D-07 -9.9582384D-07 -4.9685414D-06 5.3520012D-06 37 3.6154898D-06 2.1432429D-06 1.0078841D-06 -1.9059010D-07 38 -6.1000930D-07 -4.2792072D-07 -1.5849018D-07 2.7328449D-08 39 1.1339879D-05 6.8228092D-06 3.1454481D-06 -5.9089578D-07 40 1.2454345D-05 7.0511751D-06 3.5328555D-06 -6.8145606D-07 41 4.2559054D-05 2.5469953D-05 1.1843620D-05 -2.2312383D-06 42 8.4989374D-05 4.9413674D-05 2.3925216D-05 -4.5664613D-06 43 2.0752475D-04 1.2321808D-04 5.8090744D-05 -1.0992638D-05 44 4.5567560D-04 2.6780133D-04 1.2835047D-04 -2.4415898D-05 45 1.0303753D-03 6.1178353D-04 2.9050712D-04 -5.5092016D-05 46 2.2131493D-03 1.3131552D-03 6.2801169D-04 -1.1935174D-04 47 4.6011384D-03 2.7552730D-03 1.3146455D-03 -2.4959498D-04 48 8.8649094D-03 5.3465135D-03 2.5636216D-03 -4.8731574D-04 49 1.5678621D-02 9.6063627D-03 4.6147498D-03 -8.7722455D-04 50 2.3808332D-02 1.4674504D-02 7.0709261D-03 -1.3450870D-03 51 2.9601759D-02 1.8063715D-02 8.6740821D-03 -1.6488071D-03 52 2.7318075D-02 1.4861567D-02 6.8609849D-03 -1.2951442D-03 53 1.6159361D-02 1.8554463D-03 -5.0859102D-04 1.4373792D-04 54 5.4662432D-03 -1.2409539D-02 -8.4876704D-03 1.6982821D-03 55 8.4082747D-04 -1.7789541D-02 -1.1939381D-02 2.3941150D-03 56 5.1460724D-05 -1.1150367D-02 -5.3015377D-03 9.4928203D-04 57 -7.9185444D-07 -3.2678961D-03 4.8232752D-03 -1.2693332D-03 58 -4.6041093D-07 -4.3658459D-04 8.2597504D-03 -2.0330332D-03 59 -1.1679416D-06 -2.2122595D-05 5.6919411D-03 -1.3200403D-03 60 1.7824622D-07 -6.2942170D-06 2.2690752D-03 -1.5234493D-04 61 -2.7750814D-07 1.7130422D-06 5.5795797D-04 6.6348252D-04 62 1.1822817D-07 -1.4062003D-06 7.4086669D-05 1.0471203D-03 63 -8.0916094D-08 7.8587847D-07 1.2787342D-05 1.1128114D-03 64 4.4513434D-08 -4.8403092D-07 -6.7272237D-07 9.9539740D-04 65 -2.5702222D-08 2.8542430D-07 1.3805716D-06 7.8129129D-04 66 1.4365465D-08 -1.6607635D-07 -6.8040244D-07 5.4396682D-04 67 -7.7379287D-09 9.5336653D-08 4.3070479D-07 3.1451032D-04 68 3.9859469D-09 -5.2066406D-08 -2.1913693D-07 1.3231458D-04 69 -1.8611590D-09 2.6790199D-08 1.1559867D-07 3.1122813D-05 70 7.4157499D-10 -1.2090888D-08 -4.9840045D-08 2.7741023D-06 71 -2.1723620D-10 4.2817454D-09 1.6895376D-08 2.6899662D-08 72 3.2918579D-11 -8.8225044D-10 -3.2548593D-09 3.3157006D-09 4F- 5F- -2.5983578D+01 -8.2228209D-01 ------------ ------------ 1 -3.2547890D-05 1.2812066D-05 2 6.1727903D-05 -2.4300193D-05 3 -1.5183213D-04 5.9790088D-05 4 1.1827001D-04 -4.6578782D-05 5 -3.3932955D-04 1.3374650D-04 6 -6.7996908D-05 2.6847023D-05 7 -9.4508940D-04 3.7312910D-04 8 -1.3811035D-03 5.4588677D-04 9 -4.0171252D-03 1.5907240D-03 10 -8.3008858D-03 3.2931726D-03 11 -1.8530652D-02 7.3614975D-03 12 -3.5984510D-02 1.4312177D-02 13 -6.7144159D-02 2.6815222D-02 14 -1.1257031D-01 4.4833260D-02 15 -1.6465783D-01 6.3864377D-02 16 -2.0674533D-01 7.5964387D-02 17 -2.2362752D-01 7.3978450D-02 18 -1.9503147D-01 3.8347182D-02 19 -1.3192246D-01 -3.4513309D-02 20 -6.6412573D-02 -1.1867266D-01 21 -2.4025410D-02 -1.8339226D-01 22 -5.6843511D-03 -2.1222755D-01 23 -1.0562442D-03 -2.0552060D-01 24 -5.4084606D-05 -1.7552105D-01 25 -1.0315293D-04 -1.3531116D-01 26 5.8642229D-05 -9.4440942D-02 27 -5.4473607D-05 -5.8613512D-02 28 4.3817683D-05 -3.1636936D-02 29 -3.4371170D-05 -1.4324317D-02 30 2.6689376D-05 -5.2462062D-03 31 -1.9191910D-05 -1.4432879D-03 32 1.3125789D-05 -3.2253849D-04 33 -7.9032186D-06 -6.0604885D-05 34 4.0314616D-06 -1.9693222D-05 35 -1.5099457D-06 -1.9444271D-06 36 3.1112017D-07 -8.4825417D-07 37 -9.6201210D-06 3.7900756D-06 38 1.1026411D-05 -4.3491696D-06 39 -3.2202251D-05 1.2702743D-05 40 3.5391676D-06 -1.4223553D-06 41 -7.0443240D-05 2.7820958D-05 42 -7.3823256D-05 2.9063345D-05 43 -2.1963498D-04 8.6808670D-05 44 -3.9007843D-04 1.5409204D-04 45 -8.2322290D-04 3.2611518D-04 46 -1.5520043D-03 6.1563244D-04 47 -2.8359993D-03 1.1268636D-03 48 -4.6910906D-03 1.8658470D-03 49 -7.2561406D-03 2.8982416D-03 50 -1.0166724D-02 4.0499339D-03 51 -1.2321459D-02 4.7809107D-03 52 -1.2851457D-02 4.7244866D-03 53 -1.1498548D-02 3.8059461D-03 54 -8.3113689D-03 1.6386090D-03 55 -4.6414832D-03 -1.2160194D-03 56 -1.9368038D-03 -3.4569372D-03 57 -5.7382515D-04 -4.4223350D-03 58 -1.1429092D-04 -4.2301436D-03 59 -1.4687544D-05 -3.3888436D-03 60 -1.8436636D-06 -2.3918838D-03 61 2.5672838D-07 -1.5254345D-03 62 -2.9081262D-07 -8.7961631D-04 63 3.7860975D-07 -4.5183552D-04 64 -2.6611195D-07 -2.0126682D-04 65 2.7221946D-07 -7.5595672D-05 66 -2.0234181D-07 -2.2700889D-05 67 1.6851181D-07 -5.2854177D-06 68 -1.1609046D-07 -8.9114591D-07 69 7.7163345D-08 -1.8908002D-07 70 -4.0317377D-08 -1.6486536D-08 71 1.6390869D-08 -1.2615916D-08 72 -3.1966991D-09 1.6267651D-09 4F+ 5F+ -2.5165553D+01 -7.1485707D-01 ------------ ------------ 1 1.3265224D-05 5.1250216D-06 2 -1.9040300D-05 -7.3496063D-06 3 6.6244317D-05 2.5583230D-05 4 -1.1022424D-05 -4.1894764D-06 5 2.1083092D-04 8.1454241D-05 6 2.5812266D-04 1.0021492D-04 7 9.4013087D-04 3.6401073D-04 8 1.9814135D-03 7.6984754D-04 9 5.0053672D-03 1.9457780D-03 10 1.1069373D-02 4.3151243D-03 11 2.3562550D-02 9.1869685D-03 12 4.5588429D-02 1.7830767D-02 13 8.2200941D-02 3.2248534D-02 14 1.3077977D-01 5.0828181D-02 15 1.7984581D-01 6.7374641D-02 16 2.1533384D-01 7.5888549D-02 17 2.1761112D-01 6.4669346D-02 18 1.7427984D-01 1.6756224D-02 19 1.0762850D-01 -5.9771690D-02 20 4.9253527D-02 -1.3735275D-01 21 1.6055146D-02 -1.9040982D-01 22 3.4635846D-03 -2.0803498D-01 23 6.0865672D-04 -1.9491877D-01 24 4.5001079D-05 -1.6398903D-01 25 5.6113366D-05 -1.2627478D-01 26 -2.9111599D-05 -8.8887743D-02 27 2.7405910D-05 -5.6105712D-02 28 -2.2192154D-05 -3.1085122D-02 29 1.7162431D-05 -1.4612987D-02 30 -1.3448876D-05 -5.6190054D-03 31 9.5531704D-06 -1.6396678D-03 32 -6.5544726D-06 -3.8017895D-04 33 3.9047788D-06 -7.1801527D-05 34 -1.9838076D-06 -2.1446841D-05 35 7.3431348D-07 -2.5302073D-06 36 -1.4980892D-07 -8.6888277D-07 37 8.9268542D-06 3.4463487D-06 38 -9.6396127D-06 -3.7167931D-06 39 3.1886921D-05 1.2303429D-05 40 1.0183169D-06 4.2826234D-07 41 7.8268980D-05 3.0213491D-05 42 9.6156453D-05 3.7296238D-05 43 2.6727914D-04 1.0341686D-04 44 4.9307471D-04 1.9143883D-04 45 1.0283626D-03 3.9951260D-04 46 1.9190640D-03 7.4763747D-04 47 3.3989686D-03 1.3245202D-03 48 5.4887519D-03 2.1456639D-03 49 8.2303777D-03 3.2274343D-03 50 1.0888842D-02 4.2303810D-03 51 1.2426219D-02 4.6537148D-03 52 1.2346139D-02 4.3502185D-03 53 1.0345650D-02 3.0747503D-03 54 6.8708021D-03 6.6277942D-04 55 3.5158647D-03 -1.9499447D-03 56 1.3341503D-03 -3.7151877D-03 57 3.5982054D-04 -4.2690653D-03 58 6.4723147D-05 -3.8649511D-03 59 9.1133548D-06 -3.0009398D-03 60 7.8256325D-07 -2.0919006D-03 61 4.2834268D-07 -1.3348405D-03 62 -1.2485790D-07 -7.7848709D-04 63 9.6846291D-08 -4.0722222D-04 64 -5.4202168D-08 -1.8689841D-04 65 2.4922665D-08 -7.2836101D-05 66 -1.0322970D-08 -2.3181316D-05 67 2.4527894D-10 -5.6218991D-06 68 3.2979034D-09 -1.0691290D-06 69 -4.1834271D-09 -1.7384361D-07 70 3.0531089D-09 -3.9045243D-08 71 -1.5001171D-09 -5.1254812D-09 72 3.7943556D-10 -9.3523841D-10 RADIAL EXPECTATION VALUES SYM ORB

S+ 1 0.703616573524D+05 0.152534415236D+03 0.114310094377D-01 0.187013083571D-03 0.398496694021D-05 0.104692583888D-06 2 0.125326874843D+05 0.396957009470D+02 0.470274443830D-01 0.269800918301D-02 0.178065054944D-03 0.133112006436D-04 3 0.302374610946D+04 0.142067512723D+02 0.123263092425D+00 0.175716686170D-01 0.276037154013D-02 0.472885856910D-03 4 0.853020705436D+03 0.607285838788D+01 0.265491009327D+00 0.797403574115D-01 0.259769880889D-01 0.908683595898D-02 5 0.233462918473D+03 0.273602720157D+01 0.539967683197D+00 0.326081242106D+00 0.212658684460D+00 0.148508245229D+00 6 0.479638624491D+02 0.114024782902D+01 0.119117825358D+01 0.159026669618D+01 0.232112622432D+01 0.368544647490D+01 7 0.365738200960D+01 0.340914115384D+00 0.367520118275D+01 0.154252889486D+02 0.729316720049D+02 0.386370804886D+03 P- 1 0.422507236999D+04 0.397627123359D+02 0.373888515507D-01 0.180531729042D-02 0.106039662351D-03 0.755754696272D-05 2 0.107132214422D+04 0.141319413050D+02 0.114997678367D+00 0.155909798073D-01 0.235650927081D-02 0.392459144386D-03 3 0.300897159467D+03 0.596797761753D+01 0.262182785175D+00 0.784204641534D-01 0.255637014826D-01 0.899002375372D-02 4 0.792974274665D+02 0.262367652832D+01 0.555083459891D+00 0.346221607753D+00 0.234214124073D+00 0.170504070326D+00 5 0.143796261986D+02 0.102700149571D+01 0.130950688823D+01 0.193543318816D+01 0.315733442272D+01 0.566600474137D+01 P+ 1 0.933106568124D+03 0.259988918554D+02 0.492027563397D-01 0.295582309083D-02 0.210073664935D-03 0.172649198745D-04 2 0.241351743252D+03 0.104845826823D+02 0.136016348935D+00 0.215626174108D-01 0.379105895631D-02 0.730609201833D-03 3 0.700489512811D+02 0.475351728251D+01 0.300756851095D+00 0.102833089167D+00 0.382654614456D-01 0.153410887691D-01 4 0.186692257992D+02 0.216605640222D+01 0.634856879238D+00 0.452587298207D+00 0.350282703938D+00 0.292173956313D+00 5 0.293797642174D+01 0.811304485773D+00 0.159591005582D+01 0.288837536577D+01 0.582446289393D+01 0.130671497042D+02 D- 1 0.136289622950D+03 0.103661422504D+02 0.116664835840D+00 0.159882222874D-01 0.252236119866D-02 0.451243064539D-03 2 0.383666132805D+02 0.457474475502D+01 0.293926258015D+00 0.995312913355D-01 0.371596201545D-01 0.151307933551D-01 3 0.921202693778D+01 0.194353323018D+01 0.691286518958D+00 0.543180595276D+00 0.470037454475D+00 0.445613610316D+00 4 0.513679345050D+00 0.434260057638D+00 0.308186231169D+01 0.118397722550D+02 0.556385186261D+02 0.313392767948D+03 D+ 1 0.116467335133D+03 0.972758943557D+01 0.122640521429D+00 0.175410123799D-01 0.287594783349D-02 0.533258605223D-03 2 0.329073667298D+02 0.434910223892D+01 0.304948075764D+00 0.106902362985D+00 0.412887352315D-01 0.173819620469D-01 3 0.785452207188D+01 0.185161456350D+01 0.718836302868D+00 0.587195480377D+00 0.528640615232D+00 0.521967767461D+00 4 0.409618881272D+00 0.403747216987D+00 0.328369492620D+01 0.133857603874D+02 0.664761083825D+02 0.394241314158D+03 F- 1 0.202862887611D+02 0.410817708246D+01 0.286572418412D+00 0.951400729184D-01 0.361203774461D-01 0.155150384979D-01 2 0.323715630831D+01 0.137453376494D+01 0.961269365678D+00 0.111458553322D+01 0.153787399725D+01 0.252885745017D+01 F+ 1 0.193653540130D+02 0.402381392317D+01 0.291791503836D+00 0.984801925508D-01 0.379714971160D-01 0.165544754008D-01 2 0.301110174791D+01 0.132969507543D+01 0.995115027999D+00 0.120164406613D+01 0.174084731151D+01 0.303219154777D+01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file 2-el integral file 20