Script started on Wed 05 Apr 2006 10:18:54 AM ED >>>natalie@/home/natalie/Coursework/atomic/example/C:which graphatom /home/natalie/Coursework/atomic/code/graphatom >>>natalie@/home/natalie/Coursework/atomic/example/C:graphatom enter atomic symbol and atomic number >>>C 6 exchange-correlation type -- LDA-PW(default) or GGA-PBE >>>LDA-PW Calculation for atomic number = 6 enter maximum principal quantum numbers for s,p,d,f,g >>>2 2 0 0 0 0 2 2 0 0 0 3 orbitals will be calculated Below are listed the default occupations n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 6.0000000E+00 enter np l occ for all occupations for all revisions enter 0 0 0. to end >>>2 1 2 >>>0 0 0 Corrected occupations are: n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 2.0000000E+00 nuclear charge = 6 electronic charge = 6.00000000000000 net charge = 0.000000000000000E+000 n range h = 20000 50.0000000000000 2.500000000000000E-003 1 1 0 2.00000000000000 -25.0000000000000 2 2 0 2.00000000000000 -2.25000000000000 3 2 1 2.00000000000000 -0.250000000000000 qcal electrons = 6.00000001322841 6.00000000000000 Perdew-Wang correlation Density convergence parameter set to at least 1.000000000000000E-005 ecoul = 24.3091174917837 etxc,eexc = 2.38139056554841 -7.52232108568791 v0, v0p = 15.2131015566669 28.3799841791594 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 3 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -2.3080884E+01 2 0 2.0000000E+00 -2.4485948E+00 2 1 2.0000000E+00 -1.8701697E+00 qcal electrons = 6.00000000000002 6.00000000000000 density iter 1 1935.76875889999 Machaccur = 2.220446049250313E-016 qcal electrons = 5.99999999999987 6.00000000000000 results for loop ,delta = 1 1935.76875889999 n l occupancy energy 1 0 2.0000000E+00 -2.3080884E+01 2 0 2.0000000E+00 -2.4485948E+00 2 1 2.0000000E+00 -1.8701697E+00 Total energies One-electron contribution: -54.7992968590997 Coulomb contribution : 24.3091174917837 Exch-correl contribution : -7.52232108568791 Total : -76.7270237853350 ecoul = 31.8994623171710 etxc,eexc = 2.79470983878377 -8.82091040138267 v0, v0p = 18.0456292773557 35.1016375850687 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 2 results for loop = 2 n l occupancy energy 1 0 2.0000000E+00 -2.0681081E+01 2 0 2.0000000E+00 -1.4480942E+00 2 1 2.0000000E+00 -8.2632993E-01 qcal electrons = 5.99999999999995 6.00000000000000 density iter 2 691.189737538535 in Anderson_Mix -- completed SVD with values 1.2183754E+03 qcal electrons = 6.00000000000005 6.00000000000000 results for loop ,delta = 2 691.189737538535 n l occupancy energy 1 0 2.0000000E+00 -2.0681081E+01 2 0 2.0000000E+00 -1.4480942E+00 2 1 2.0000000E+00 -8.2632993E-01 Total energies One-electron contribution: -45.9110092334960 Coulomb contribution : 31.8994623171710 Exch-correl contribution : -8.82091040138267 Total : -75.0157617118832 ecoul = 35.4724274313515 etxc,eexc = 2.99813078440752 -9.46340651161614 v0, v0p = 19.1424636366378 38.4331549611944 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 3 n l occupancy energy 1 0 2.0000000E+00 -1.9782701E+01 2 0 2.0000000E+00 -1.0055901E+00 2 1 2.0000000E+00 -4.0169509E-01 qcal electrons = 5.99999999999998 6.00000000000000 density iter 3 236.920053642400 in Anderson_Mix -- completed SVD with values 1.4773737E+03 3.3791447E+01 qcal electrons = 5.99999999999999 6.00000000000000 results for loop ,delta = 3 236.920053642400 n l occupancy energy 1 0 2.0000000E+00 -1.9782701E+01 2 0 2.0000000E+00 -1.0055901E+00 2 1 2.0000000E+00 -4.0169509E-01 Total energies One-electron contribution: -42.3799720274276 Coulomb contribution : 35.4724274313515 Exch-correl contribution : -9.46340651161614 Total : -74.8542686743715 ecoul = 34.6115799647529 etxc,eexc = 2.95626279327611 -9.33265226029055 v0, v0p = 18.8596422361136 39.0170571832358 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 4 n l occupancy energy 1 0 2.0000000E+00 -2.0044159E+01 2 0 2.0000000E+00 -1.0815727E+00 2 1 2.0000000E+00 -4.7354935E-01 qcal electrons = 5.99999999999999 6.00000000000000 density iter 4 129.777341007554 in Anderson_Mix -- completed SVD with values 1.5142725E+03 3.7159142E+01 3.9161082E+00 qcal electrons = 6.00009421273908 6.00000000000000 results for loop ,delta = 4 129.777341007554 n l occupancy energy 1 0 2.0000000E+00 -2.0044159E+01 2 0 2.0000000E+00 -1.0815727E+00 2 1 2.0000000E+00 -4.7354935E-01 Total energies One-electron contribution: -43.1985617416287 Coulomb contribution : 34.6115799647529 Exch-correl contribution : -9.33265226029055 Total : -74.8538789131054 ecoul = 35.2996081805896 etxc,eexc = 2.99739724077029 -9.46309735229888 v0, v0p = 19.0620530041663 39.7494519623721 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 5 n l occupancy energy 1 0 2.0000000E+00 -1.9884787E+01 2 0 2.0000000E+00 -9.9573153E-01 2 1 2.0000000E+00 -3.9276486E-01 qcal electrons = 5.99999999999995 6.00000000000000 density iter 5 12.6102749637032 in Anderson_Mix -- completed SVD with values 1.5223686E+03 3.9698516E+01 3.9287798E+00 9.2880224E-03 qcal electrons = 5.99999999999987 6.00000000000000 results for loop ,delta = 5 12.6102749637032 n l occupancy energy 1 0 2.0000000E+00 -1.9884787E+01 2 0 2.0000000E+00 -9.9573153E-01 2 1 2.0000000E+00 -3.9276486E-01 Total energies One-electron contribution: -42.5465671026877 Coulomb contribution : 35.2996081805896 Exch-correl contribution : -9.46309735229888 Total : -74.8487780425070 ecoul = 35.2809672710343 etxc,eexc = 2.99622436500545 -9.45936504844819 v0, v0p = 19.0572690798475 39.7347299796783 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -1.9888527E+01 2 0 2.0000000E+00 -9.9830091E-01 2 1 2.0000000E+00 -3.9517927E-01 qcal electrons = 6.00000000000002 6.00000000000000 density iter 6 7.08545946128741 in Anderson_Mix -- completed SVD with values 1.5223783E+03 3.9706518E+01 3.9308302E+00 9.4835176E-03 2.1214026E-04 qcal electrons = 5.99999999999995 6.00000000000000 results for loop ,delta = 6 7.08545946128741 n l occupancy energy 1 0 2.0000000E+00 -1.9888527E+01 2 0 2.0000000E+00 -9.9830091E-01 2 1 2.0000000E+00 -3.9517927E-01 Total energies One-electron contribution: -42.5640151320496 Coulomb contribution : 35.2809672710343 Exch-correl contribution : -9.45936504844819 Total : -74.8487580380784 ecoul = 35.2661793302939 etxc,eexc = 2.99536643803389 -9.45665105670728 v0, v0p = 19.0530319048810 39.7291513794086 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 7 n l occupancy energy 1 0 2.0000000E+00 -1.9892032E+01 2 0 2.0000000E+00 -1.0000829E+00 2 1 2.0000000E+00 -3.9685248E-01 qcal electrons = 6.00000000000004 6.00000000000000 density iter 7 3.28106196434771 in Anderson_Mix -- completed SVD with values 3.3155171E+02 1.6087685E+01 1.6249451E-02 3.8080483E-03 1.8379923E-07 qcal electrons = 6.00000000000003 6.00000000000000 results for loop ,delta = 7 3.28106196434771 n l occupancy energy 1 0 2.0000000E+00 -1.9892032E+01 2 0 2.0000000E+00 -1.0000829E+00 2 1 2.0000000E+00 -3.9685248E-01 Total energies One-electron contribution: -42.5779354749621 Coulomb contribution : 35.2661793302939 Exch-correl contribution : -9.45665105670728 Total : -74.8487483672221 ecoul = 35.2531473195191 etxc,eexc = 2.99460704770038 -9.45424971723022 v0, v0p = 19.0492635559507 39.7241396810013 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 8 n l occupancy energy 1 0 2.0000000E+00 -1.9895131E+01 2 0 2.0000000E+00 -1.0016486E+00 2 1 2.0000000E+00 -3.9832276E-01 qcal electrons = 5.99999999999990 6.00000000000000 density iter 8 7.904046281544533E-002 in Anderson_Mix -- completed SVD with values 4.9301511E+01 5.5702045E+00 5.3611091E-03 5.3020267E-07 8.7719168E-09 qcal electrons = 6.00000000000000 6.00000000000000 results for loop ,delta = 8 7.904046281544533E-002 n l occupancy energy 1 0 2.0000000E+00 -1.9895131E+01 2 0 2.0000000E+00 -1.0016486E+00 2 1 2.0000000E+00 -3.9832276E-01 Total energies One-electron contribution: -42.5902054576852 Coulomb contribution : 35.2531473195191 Exch-correl contribution : -9.45424971723022 Total : -74.8487457295039 ecoul = 35.2533859945399 etxc,eexc = 2.99461740226905 -9.45428350292537 v0, v0p = 19.0492939770885 39.7241213660197 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 9 n l occupancy energy 1 0 2.0000000E+00 -1.9895088E+01 2 0 2.0000000E+00 -1.0016125E+00 2 1 2.0000000E+00 -3.9828853E-01 qcal electrons = 6.00000000000000 6.00000000000000 density iter 9 1.265962541468414E-002 in Anderson_Mix -- completed SVD with values 1.0688134E+01 5.4818934E-03 9.0752965E-04 1.6706688E-07 1.0123844E-10 qcal electrons = 5.99999999999993 6.00000000000000 results for loop ,delta = 9 1.265962541468414E-002 n l occupancy energy 1 0 2.0000000E+00 -1.9895088E+01 2 0 2.0000000E+00 -1.0016125E+00 2 1 2.0000000E+00 -3.9828853E-01 Total energies One-electron contribution: -42.5899771356859 Coulomb contribution : 35.2533859945399 Exch-correl contribution : -9.45428350292537 Total : -74.8487457279568 ecoul = 35.2533667555201 etxc,eexc = 2.99461452708973 -9.45427481284661 v0, v0p = 19.0492720867510 39.7240199113824 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 10 n l occupancy energy 1 0 2.0000000E+00 -1.9895097E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828799E-01 qcal electrons = 5.99999999999997 6.00000000000000 density iter 10 6.276862891198386E-003 in Anderson_Mix -- completed SVD with values 3.6127347E-02 9.6495871E-04 2.8210883E-07 1.0252191E-08 4.3518253E-11 qcal electrons = 6.00000000000001 6.00000000000000 results for loop ,delta = 10 6.276862891198386E-003 n l occupancy energy 1 0 2.0000000E+00 -1.9895097E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828799E-01 Total energies One-electron contribution: -42.5899934997427 Coulomb contribution : 35.2533667555201 Exch-correl contribution : -9.45427481284661 Total : -74.8487457281731 ecoul = 35.2533575655752 etxc,eexc = 2.99461319023744 -9.45427076262898 v0, v0p = 19.0492621533485 39.7239675994866 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 11 n l occupancy energy 1 0 2.0000000E+00 -1.9895101E+01 2 0 2.0000000E+00 -1.0016120E+00 2 1 2.0000000E+00 -3.9828783E-01 qcal electrons = 5.99999999999999 6.00000000000000 density iter 11 3.108462270423504E-003 in Anderson_Mix -- completed SVD with values 1.6927127E-02 2.8602583E-07 1.9568727E-08 9.0058407E-09 9.7341846E-12 qcal electrons = 6.00000000000034 6.00000000000000 results for loop ,delta = 11 3.108462270423504E-003 n l occupancy energy 1 0 2.0000000E+00 -1.9895101E+01 2 0 2.0000000E+00 -1.0016120E+00 2 1 2.0000000E+00 -3.9828783E-01 Total energies One-electron contribution: -42.5900013527980 Coulomb contribution : 35.2533575655752 Exch-correl contribution : -9.45427076262898 Total : -74.8487457281358 ecoul = 35.2533523964993 etxc,eexc = 2.99461231126858 -9.45426812756573 v0, v0p = 19.0492551097068 39.7239358104456 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 12 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016117E+00 2 1 2.0000000E+00 -3.9828744E-01 qcal electrons = 5.99999999999997 6.00000000000000 density iter 12 1.135930322505835E-003 in Anderson_Mix -- completed SVD with values 7.4056683E-03 1.8989920E-07 9.3303828E-09 4.7663265E-11 1.0219632E-11 qcal electrons = 5.99999999999989 6.00000000000000 results for loop ,delta = 12 1.135930322505835E-003 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016117E+00 2 1 2.0000000E+00 -3.9828744E-01 Total energies One-electron contribution: -42.5900056428784 Coulomb contribution : 35.2533523964993 Exch-correl contribution : -9.45426812756573 Total : -74.8487457281091 ecoul = 35.2533515001599 etxc,eexc = 2.99461221996077 -9.45426784250831 v0, v0p = 19.0492546303542 39.7239282460301 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 13 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016118E+00 2 1 2.0000000E+00 -3.9828752E-01 qcal electrons = 5.99999999999988 6.00000000000000 density iter 13 5.581019725815027E-004 in Anderson_Mix -- completed SVD with values 3.2480177E-06 2.8202654E-08 3.7181524E-10 3.5872184E-11 3.9147476E-13 qcal electrons = 6.00000000000012 6.00000000000000 results for loop ,delta = 13 5.581019725815027E-004 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016118E+00 2 1 2.0000000E+00 -3.9828752E-01 Total energies One-electron contribution: -42.5900064477320 Coulomb contribution : 35.2533515001599 Exch-correl contribution : -9.45426784250831 Total : -74.8487457279311 ecoul = 35.2533503630300 etxc,eexc = 2.99461212465430 -9.45426754035960 v0, v0p = 19.0492542411143 39.7239204917240 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 14 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999995 6.00000000000000 density iter 14 2.862706964469059E-005 in Anderson_Mix -- completed SVD with values 3.4992123E-08 4.8064219E-10 5.1773806E-11 5.5119161E-12 3.6297751E-13 qcal electrons = 5.99999999999993 6.00000000000000 results for loop ,delta = 14 2.862706964469059E-005 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074896970 Coulomb contribution : 35.2533503630300 Exch-correl contribution : -9.45426754035960 Total : -74.8487457280728 ecoul = 35.2533503890362 etxc,eexc = 2.99461212652658 -9.45426754586668 v0, v0p = 19.0492542633706 39.7239206721644 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 15 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999998 6.00000000000000 density iter 15 4.990515685011421E-006 in Anderson_Mix -- completed SVD with values 9.2614209E-09 4.7819494E-10 2.0142413E-11 4.4974959E-12 8.2715743E-14 qcal electrons = 6.00000000000000 6.00000000000000 results for loop ,delta = 15 4.990515685011421E-006 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074654597 Coulomb contribution : 35.2533503890362 Exch-correl contribution : -9.45426754586668 Total : -74.8487457279694 ecoul = 35.2533503933367 etxc,eexc = 2.99461212682520 -9.45426754679423 v0, v0p = 19.0492542649093 39.7239207080206 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 16 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999999 6.00000000000000 density iter 16 2.716738723575028E-006 in Anderson_Mix -- completed SVD with values 3.5735747E-09 1.8849077E-10 4.8129177E-12 8.4268689E-14 1.9696268E-15 qcal electrons = 5.99999999999998 6.00000000000000 results for loop ,delta = 16 2.716738723575028E-006 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074609642 Coulomb contribution : 35.2533503933367 Exch-correl contribution : -9.45426754679423 Total : -74.8487457274757 ecoul = 35.2533503924784 etxc,eexc = 2.99461212675603 -9.45426754657864 v0, v0p = 19.0492542642918 39.7239207137443 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 17 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999997 6.00000000000000 density iter 17 1.320163602333212E-006 in Anderson_Mix -- completed SVD with values 2.1621906E-10 5.4699197E-12 1.2867817E-13 2.6531634E-15 5.4059963E-17 qcal electrons = 6.00000000000004 6.00000000000000 results for loop ,delta = 17 1.320163602333212E-006 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074624509 Coulomb contribution : 35.2533503924784 Exch-correl contribution : -9.45426754657864 Total : -74.8487457281733 ecoul = 35.2533503941830 etxc,eexc = 2.99461212680283 -9.45426754673446 v0, v0p = 19.0492542641770 39.7239207232272 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 18 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999993 6.00000000000000 density iter 18 1.399716629555970E-007 in Anderson_Mix -- completed SVD with values 1.0639988E-10 4.4608677E-13 3.3991492E-15 1.9839071E-16 4.3757406E-18 qcal electrons = 6.00000000000002 6.00000000000000 results for loop ,delta = 18 1.399716629555970E-007 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074606652 Coulomb contribution : 35.2533503941830 Exch-correl contribution : -9.45426754673446 Total : -74.8487457280453 ecoul = 35.2533503944451 etxc,eexc = 2.99461212681913 -9.45426754678517 v0, v0p = 19.0492542642608 39.7239207240942 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 19 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999993 6.00000000000000 density iter 19 7.738809204242979E-008 in Anderson_Mix -- completed SVD with values 4.6998526E-13 3.7200073E-15 2.0120522E-16 7.5772236E-17 1.8260063E-18 qcal electrons = 6.00000000000001 6.00000000000000 results for loop ,delta = 19 7.738809204242979E-008 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074603879 Coulomb contribution : 35.2533503944451 Exch-correl contribution : -9.45426754678517 Total : -74.8487457280138 ecoul = 35.2533503944502 etxc,eexc = 2.99461212682073 -9.45426754678986 v0, v0p = 19.0492542642616 39.7239207249633 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 20 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 qcal electrons = 5.99999999999994 6.00000000000000 density iter 20 1.047873751787914E-007 in Anderson_Mix -- completed SVD with values 4.2140625E-15 3.2309286E-16 1.7068038E-16 2.2555308E-18 2.0391675E-20 qcal electrons = 5.99999999999999 6.00000000000000 results for loop ,delta = 20 1.047873751787914E-007 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074602229 Coulomb contribution : 35.2533503944502 Exch-correl contribution : -9.45426754678986 Total : -74.8487457278524 dfatom converged in 20 iterations for nz = 6 delta(density) = 1.047873751787914E-007 results for loop = 20 n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828766E-01 Total energies One-electron contribution: -42.5900074602229 Kinetic energy contribution: 74.3783111265000 Coulomb contribution : 35.2533503944502 Electrostatic contribution: -139.772789325989 Exch-correl contribution : -9.45426754678986 Total : -74.8487457278524 Total (alt form) : -74.8487457462786 Input 0 for plotting results and completing program Input 1 for changing configuration (all-electron) Input 2 for changing configuration (frozen-core) >>>0 Script done on Wed 05 Apr 2006 10:20:20 AM ED