EORB 0.00000000 JATOM = 1 J = 1 ESX = -17481.9533628180 OCC = 2.00000000000000 2.00000000000000 ESUM = -31264.2555111250 JATOM = 1 J = 2 ESX = -3276.83740245400 OCC = 2.00000000000000 2.00000000000000 ESUM = -48746.2088739430 JATOM = 1 J = 3 ESX = -3159.75177546600 OCC = 2.00000000000000 2.00000000000000 ESUM = -52023.0462763970 JATOM = 1 J = 4 ESX = -5131.13419428000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55182.7980518630 JATOM = 1 J = 5 ESX = -828.869728178000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60313.9322461430 JATOM = 1 J = 6 ESX = -775.863762122000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61142.8019743210 JATOM = 1 J = 7 ESX = -1277.10628429600 OCC = 4.00000000000000 4.00000000000000 ESUM = -61918.6657364430 JATOM = 1 J = 8 ESX = -1110.78961731600 OCC = 4.00000000000000 4.00000000000000 ESUM = -63195.7720207390 JATOM = 1 J = 9 ESX = -1583.17533219000 OCC = 6.00000000000000 6.00000000000000 ESUM = -64306.5616380550 JATOM = 1 J = 10 ESX = -211.374824074000 OCC = 2.00000000000000 2.00000000000000 ESUM = -65889.7369702450 JATOM = 1 J = 11 ESX = -187.455650200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -66101.1117943190 JATOM = 1 J = 12 ESX = -302.918275256000 OCC = 4.00000000000000 4.00000000000000 ESUM = -66288.5674445190 JATOM = 1 J = 13 ESX = -227.205896824000 OCC = 4.00000000000000 4.00000000000000 ESUM = -66591.4857197750 JATOM = 1 J = 14 ESX = -321.029075868000 OCC = 6.00000000000000 6.00000000000000 ESUM = -66818.6916165990 JATOM = 1 J = 15 ESX = -45.9020261820000 OCC = 2.00000000000000 2.00000000000000 ESUM = -67139.7206924670 JATOM = 1 J = 16 ESX = -36.5523615740000 OCC = 2.00000000000000 2.00000000000000 ESUM = -67185.6227186490 JATOM = 1 J = 17 ESX = -55.8241105240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -67222.1750802230 JATOM = 1 J = 18 ESX = -171.728511408000 OCC = 6.00000000000000 6.00000000000000 ESUM = -67277.9991907470 JATOM = 1 J = 19 ESX = -222.033272424000 OCC = 8.00000000000000 8.00000000000000 ESUM = -67449.7277021550 JATOM = 1 J = 20 ESX = -28.5154493640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -67671.7609745790 JATOM = 1 J = 21 ESX = -38.9080114620000 OCC = 6.00000000000000 6.00000000000000 ESUM = -67700.2764239430 JATOM = 2 J = 1 ESX = -1113.62933475600 OCC = 2.00000000000000 2.00000000000000 ESUM = -67739.1844354050 JATOM = 2 J = 2 ESX = -129.802315498000 OCC = 2.00000000000000 2.00000000000000 ESUM = -68852.8137701610 JATOM = 2 J = 3 ESX = -112.295812238000 OCC = 2.00000000000000 2.00000000000000 ESUM = -68982.6160856590 JATOM = 2 J = 4 ESX = -220.233017484000 OCC = 4.00000000000000 4.00000000000000 ESUM = -69094.9118978970 JATOM = 3 J = 1 ESX = -1501.47761025000 OCC = 2.00000000000000 2.00000000000000 ESUM = -69315.1449153810 JATOM = 3 J = 2 ESX = -183.591295860000 OCC = 2.00000000000000 2.00000000000000 ESUM = -70816.6225256310 JATOM = 3 J = 3 ESX = -162.299835502000 OCC = 2.00000000000000 2.00000000000000 ESUM = -71000.2138214910 JATOM = 3 J = 4 ESX = -316.468911888000 OCC = 4.00000000000000 4.00000000000000 ESUM = -71162.5136569930 JATOM = 3 J = 5 ESX = -19.8633903560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -71478.9825688810 JATOM = 4 J = 1 ESX = -6006.01495253600 OCC = 2.00000000000000 2.00000000000000 ESUM = -71498.8459592370 JATOM = 4 J = 2 ESX = -734.468824096000 OCC = 2.00000000000000 2.00000000000000 ESUM = -77504.8609117730 JATOM = 4 J = 3 ESX = -649.302926608000 OCC = 2.00000000000000 2.00000000000000 ESUM = -78239.3297358690 JATOM = 4 J = 4 ESX = -1266.08282588800 OCC = 4.00000000000000 4.00000000000000 ESUM = -78888.6326624770 JATOM = 4 J = 5 ESX = -79.5629000960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -80154.7154883650 ESUM = -80234.2783884610 30. ITERATION :CINT Core integral, Spin Up atom 1 77.9982236470329 :CINT Core integral, Spin Up atom 2 9.99999992882526 :CINT Core integral, Spin Up atom 3 11.9998570238923 :CINT Core integral, Spin Up atom 4 11.9998566902230 Found changed K-vector at 130 129 Found changed K-vector at 129 130 Found changed K-vector at 142 141 Found changed K-vector at 141 142 Found changed K-vector at 175 174 Found changed K-vector at 174 175 Found changed K-vector at 232 230 Found changed K-vector at 230 231 Found changed K-vector at 231 232 Found changed K-vector at 256 255 Found changed K-vector at 255 256 Found changed K-vector at 282 281 Found changed K-vector at 281 282 Found changed K-vector at 303 302 Found changed K-vector at 302 303 Found changed K-vector at 317 316 Found changed K-vector at 316 317 Found changed K-vector at 341 339 Found changed K-vector at 339 340 Found changed K-vector at 340 341 Found changed K-vector at 357 356 Found changed K-vector at 356 357 Found changed K-vector at 412 411 Found changed K-vector at 411 412 Found changed K-vector at 419 418 Found changed K-vector at 418 419 Found changed K-vector at 421 420 Found changed K-vector at 422 421 Found changed K-vector at 420 422 Found changed K-vector at 437 436 Found changed K-vector at 436 437 Found changed K-vector at 452 450 Found changed K-vector at 450 451 Found changed K-vector at 451 452 Found changed K-vector at 479 478 Found changed K-vector at 478 479 Found changed K-vector at 502 501 Found changed K-vector at 501 502 Found changed K-vector at 510 509 Found changed K-vector at 509 510 Found changed K-vector at 550 549 Found changed K-vector at 549 550 Found changed K-vector at 552 551 Found changed K-vector at 551 552 Found changed K-vector at 566 565 Found changed K-vector at 565 566 Found changed K-vector at 568 567 Found changed K-vector at 569 568 Found changed K-vector at 567 569 Found changed K-vector at 603 602 Found changed K-vector at 602 603 Found changed K-vector at 622 621 Found changed K-vector at 621 622 Found changed K-vector at 624 623 Found changed K-vector at 623 624 Found changed K-vector at 630 629 Found changed K-vector at 629 630 Found changed K-vector at 635 633 Found changed K-vector at 633 634 Found changed K-vector at 634 635 Found changed K-vector at 655 653 Found changed K-vector at 653 654 Found changed K-vector at 654 655 Found changed K-vector at 662 661 Found changed K-vector at 661 662 Found changed K-vector at 664 663 Found changed K-vector at 663 664 Found changed K-vector at 672 671 Found changed K-vector at 671 672 Found changed K-vector at 679 678 Found changed K-vector at 678 679 Found changed K-vector at 685 684 Found changed K-vector at 684 685 Found changed K-vector at 689 686 Found changed K-vector at 686 687 Found changed K-vector at 687 688 Found changed K-vector at 688 689 Found changed K-vector at 694 693 Found changed K-vector at 693 694 Found changed K-vector at 696 695 Found changed K-vector at 695 696 Found changed K-vector at 698 697 Found changed K-vector at 697 698 Found changed K-vector at 716 715 Found changed K-vector at 715 716 Found changed K-vector at 720 718 Found changed K-vector at 718 719 Found changed K-vector at 719 720 Found changed K-vector at 727 726 Found changed K-vector at 726 727 Found changed K-vector at 729 728 Found changed K-vector at 728 729 Found changed K-vector at 736 735 Found changed K-vector at 735 736 Found changed K-vector at 759 757 Found changed K-vector at 757 758 Found changed K-vector at 758 759 Found changed K-vector at 761 760 Found changed K-vector at 760 761 Found changed K-vector at 763 762 Found changed K-vector at 762 763 Found changed K-vector at 775 774 Found changed K-vector at 774 775 Found changed K-vector at 780 779 Found changed K-vector at 779 780 Found changed K-vector at 783 782 Found changed K-vector at 782 783 Found changed K-vector at 785 784 Found changed K-vector at 784 785 Found changed K-vector at 789 786 Found changed K-vector at 786 787 Found changed K-vector at 787 788 Found changed K-vector at 788 789 Found changed K-vector at 799 797 Found changed K-vector at 797 799 Found changed K-vector at 816 814 Found changed K-vector at 814 815 Found changed K-vector at 815 816 Found changed K-vector at 820 818 Found changed K-vector at 821 819 Found changed K-vector at 818 820 Found changed K-vector at 819 821 Found changed K-vector at 823 822 Found changed K-vector at 822 823 Found changed K-vector at 828 827 Found changed K-vector at 827 828 Found changed K-vector at 836 835 Found changed K-vector at 835 836 Found changed K-vector at 849 848 Found changed K-vector at 848 849 Found changed K-vector at 853 851 Found changed K-vector at 851 852 Found changed K-vector at 852 853 Found changed K-vector at 862 861 Found changed K-vector at 861 862 Found changed K-vector at 865 863 Found changed K-vector at 866 864 Found changed K-vector at 864 865 Found changed K-vector at 863 866 Found changed K-vector at 874 873 Found changed K-vector at 873 874 Found changed K-vector at 885 883 Found changed K-vector at 883 884 Found changed K-vector at 884 885 Found changed K-vector at 893 890 Found changed K-vector at 890 891 Found changed K-vector at 891 892 Found changed K-vector at 892 893 Found changed K-vector at 897 896 Found changed K-vector at 898 897 Found changed K-vector at 896 898 Found changed K-vector at 906 905 Found changed K-vector at 905 906 Found changed K-vector at 910 909 Found changed K-vector at 909 910 Found changed K-vector at 919 918 Found changed K-vector at 918 919 Found changed K-vector at 921 920 Found changed K-vector at 922 921 Found changed K-vector at 920 922 Found changed K-vector at 933 931 Found changed K-vector at 931 932 Found changed K-vector at 932 933 Found changed K-vector at 943 941 Found changed K-vector at 941 942 Found changed K-vector at 942 943 Found changed K-vector at 952 951 Found changed K-vector at 951 952 Found changed K-vector at 958 957 Found changed K-vector at 957 958 Found changed K-vector at 962 959 Found changed K-vector at 964 960 Found changed K-vector at 959 961 Found changed K-vector at 960 962 Found changed K-vector at 961 963 Found changed K-vector at 963 964 Found changed K-vector at 970 969 Found changed K-vector at 969 970 Found changed K-vector at 973 971 Found changed K-vector at 974 972 Found changed K-vector at 971 973 Found changed K-vector at 972 974 Found changed K-vector at 983 982 Found changed K-vector at 982 983 Found changed K-vector at 990 988 Found changed K-vector at 991 989 Found changed K-vector at 988 990 Found changed K-vector at 989 991 Found changed K-vector at 997 996 Found changed K-vector at 996 997 Found changed K-vector at 1000 998 Found changed K-vector at 998 999 Found changed K-vector at 999 1000 Found changed K-vector at 1010 1009 Found changed K-vector at 1011 1010 Found changed K-vector at 1009 1011 Found changed K-vector at 1024 1023 Found changed K-vector at 1023 1024 Found changed K-vector at 1028 1026 Found changed K-vector at 1026 1027 Found changed K-vector at 1027 1028 Found changed K-vector at 1031 1030 Found changed K-vector at 1032 1031 Found changed K-vector at 1030 1032 Found changed K-vector at 1038 1035 Found changed K-vector at 1035 1036 Found changed K-vector at 1036 1037 Found changed K-vector at 1037 1038 Found changed K-vector at 1043 1042 Found changed K-vector at 1042 1043 Found changed K-vector at 1047 1046 Found changed K-vector at 1048 1047 Found changed K-vector at 1046 1048 Found changed K-vector at 1053 1052 Found changed K-vector at 1052 1053 Found changed K-vector at 1070 1068 Found changed K-vector at 1068 1069 Found changed K-vector at 1069 1070 Found changed K-vector at 1080 1077 Found changed K-vector at 1077 1080 Found changed K-vector at 1096 1095 Found changed K-vector at 1095 1096 Found changed K-vector at 1101 1100 Found changed K-vector at 1100 1101 Found changed K-vector at 1114 1113 Found changed K-vector at 1113 1114 Found changed K-vector at 1118 1116 Found changed K-vector at 1119 1117 Found changed K-vector at 1120 1118 Found changed K-vector at 1116 1119 Found changed K-vector at 1117 1120 Found changed K-vector at 1123 1121 Found changed K-vector at 1121 1122 Found changed K-vector at 1122 1123 Found changed K-vector at 1125 1124 Found changed K-vector at 1124 1125 Found changed K-vector at 1154 1153 Found changed K-vector at 1153 1154 Found changed K-vector at 1166 1164 Found changed K-vector at 1164 1165 Found changed K-vector at 1165 1166 Found changed K-vector at 1175 1172 Found changed K-vector at 1176 1174 Found changed K-vector at 1172 1175 Found changed K-vector at 1174 1176 Found changed K-vector at 1178 1177 Found changed K-vector at 1177 1178 Found changed K-vector at 1185 1181 Found changed K-vector at 1181 1182 Found changed K-vector at 1182 1183 Found changed K-vector at 1183 1184 Found changed K-vector at 1184 1185 Found changed K-vector at 1187 1186 Found changed K-vector at 1186 1187 Found changed K-vector at 1193 1192 Found changed K-vector at 1192 1193 Found changed K-vector at 1196 1194 Found changed K-vector at 1194 1195 Found changed K-vector at 1195 1196 Found changed K-vector at 1199 1197 Found changed K-vector at 1200 1199 Found changed K-vector at 1197 1200 Found changed K-vector at 1205 1204 Found changed K-vector at 1204 1205 Found changed K-vector at 1211 1209 Found changed K-vector at 1209 1210 Found changed K-vector at 1210 1211 Found changed K-vector at 1220 1218 Found changed K-vector at 1221 1219 Found changed K-vector at 1218 1220 Found changed K-vector at 1219 1221 Found changed K-vector at 1227 1224 Found changed K-vector at 1229 1225 Found changed K-vector at 1224 1226 Found changed K-vector at 1225 1227 Found changed K-vector at 1226 1228 Found changed K-vector at 1228 1229 Found changed K-vector at 1236 1235 Found changed K-vector at 1237 1236 Found changed K-vector at 1239 1237 Found changed K-vector at 1235 1238 Found changed K-vector at 1238 1239 Found changed K-vector at 1251 1250 Found changed K-vector at 1250 1251 Found changed K-vector at 1253 1252 Found changed K-vector at 1252 1253 Found changed K-vector at 1257 1254 Found changed K-vector at 1256 1255 Found changed K-vector at 1254 1256 Found changed K-vector at 1255 1257 Found changed K-vector at 1260 1259 Found changed K-vector at 1259 1260 Found changed K-vector at 1262 1261 Found changed K-vector at 1263 1262 Found changed K-vector at 1261 1263 Found changed K-vector at 1265 1264 Found changed K-vector at 1264 1265 Found changed K-vector at 1270 1269 Found changed K-vector at 1271 1270 Found changed K-vector at 1269 1271 Found changed K-vector at 1275 1273 Found changed K-vector at 1273 1274 Found changed K-vector at 1274 1275 Found changed K-vector at 1278 1276 Found changed K-vector at 1276 1277 Found changed K-vector at 1279 1278 Found changed K-vector at 1277 1279 Found changed K-vector at 1298 1297 Found changed K-vector at 1297 1298 Found changed K-vector at 1301 1299 Found changed K-vector at 1299 1300 Found changed K-vector at 1300 1301 Found changed K-vector at 1305 1303 Found changed K-vector at 1303 1304 Found changed K-vector at 1304 1305 Found changed K-vector at 1313 1311 Found changed K-vector at 1311 1312 Found changed K-vector at 1312 1313 Found changed K-vector at 1316 1315 Found changed K-vector at 1315 1316 Found changed K-vector at 1322 1320 Found changed K-vector at 1320 1321 Found changed K-vector at 1321 1322 Found changed K-vector at 1328 1327 Found changed K-vector at 1327 1328 Found changed K-vector at 1333 1331 Found changed K-vector at 1334 1332 Found changed K-vector at 1331 1333 Found changed K-vector at 1332 1334 Found changed K-vector at 1341 1338 Found changed K-vector at 1338 1339 Found changed K-vector at 1339 1340 Found changed K-vector at 1340 1341 Found changed K-vector at 1344 1343 Found changed K-vector at 1343 1344 Found changed K-vector at 1353 1351 Found changed K-vector at 1354 1353 Found changed K-vector at 1351 1354 Found changed K-vector at 1365 1363 Found changed K-vector at 1366 1364 Found changed K-vector at 1363 1365 Found changed K-vector at 1364 1366 Found changed K-vector at 1374 1373 Found changed K-vector at 1373 1374 Found changed K-vector at 1379 1378 Found changed K-vector at 1378 1379 Found changed K-vector at 1386 1385 Found changed K-vector at 1389 1386 Found changed K-vector at 1385 1387 Found changed K-vector at 1391 1389 Found changed K-vector at 1387 1390 Found changed K-vector at 1390 1391 Found changed K-vector at 1400 1399 Found changed K-vector at 1399 1400 Found changed K-vector at 1408 1407 Found changed K-vector at 1407 1408 Found changed K-vector at 1411 1409 Found changed K-vector at 1409 1410 Found changed K-vector at 1410 1411 Found changed K-vector at 1417 1415 Found changed K-vector at 1415 1416 Found changed K-vector at 1416 1417 Found changed K-vector at 1420 1419 Found changed K-vector at 1421 1420 Found changed K-vector at 1419 1421 Found changed K-vector at 1426 1425 Found changed K-vector at 1431 1426 Found changed K-vector at 1425 1427 Found changed K-vector at 1429 1428 Found changed K-vector at 1430 1429 Found changed K-vector at 1427 1430 Found changed K-vector at 1428 1431 Found changed K-vector at 1433 1432 Found changed K-vector at 1432 1433 Found changed K-vector at 1438 1437 Found changed K-vector at 1439 1438 Found changed K-vector at 1437 1439 Found changed K-vector at 1445 1444 Found changed K-vector at 1444 1445 Found changed K-vector at 1452 1451 Found changed K-vector at 1451 1452 Found changed K-vector at 1455 1454 Found changed K-vector at 1454 1455 Found changed K-vector at 1463 1462 Found changed K-vector at 1462 1463 Found changed K-vector at 1475 1470 Found changed K-vector at 1474 1471 Found changed K-vector at 1476 1472 Found changed K-vector at 1472 1473 Found changed K-vector at 1473 1474 Found changed K-vector at 1470 1475 Found changed K-vector at 1471 1476 Found changed K-vector at 1494 1492 Found changed K-vector at 1492 1494 Found changed K-vector at 1497 1495 Found changed K-vector at 1495 1496 Found changed K-vector at 1496 1497 Found changed K-vector at 1501 1500 Found changed K-vector at 1503 1501 Found changed K-vector at 1500 1502 Found changed K-vector at 1502 1503 Found changed K-vector at 1512 1509 Found changed K-vector at 1509 1510 Found changed K-vector at 1510 1511 Found changed K-vector at 1513 1512 Found changed K-vector at 1514 1513 Found changed K-vector at 1511 1514 Found changed K-vector at 1517 1515 Found changed K-vector at 1518 1517 Found changed K-vector at 1519 1518 Found changed K-vector at 1515 1519 Found changed K-vector at 1521 1520 Found changed K-vector at 1520 1521 Found changed K-vector at 1524 1522 Found changed K-vector at 1522 1523 Found changed K-vector at 1523 1524 Found changed K-vector at 1529 1527 Found changed K-vector at 1527 1528 Found changed K-vector at 1528 1529 Found changed K-vector at 1533 1531 Found changed K-vector at 1531 1532 Found changed K-vector at 1532 1533 Found changed K-vector at 1541 1537 Found changed K-vector at 1537 1538 Found changed K-vector at 1538 1539 Found changed K-vector at 1539 1540 Found changed K-vector at 1540 1541 Found changed K-vector at 1543 1542 Found changed K-vector at 1542 1543 Found changed K-vector at 1547 1544 Found changed K-vector at 1544 1545 Found changed K-vector at 1549 1546 Found changed K-vector at 1545 1547 Found changed K-vector at 1546 1548 Found changed K-vector at 1548 1549 Found changed K-vector at 1551 1550 Found changed K-vector at 1550 1551 Found changed K-vector at 1559 1557 Found changed K-vector at 1557 1559 Found changed K-vector at 1567 1564 Found changed K-vector at 1564 1565 Found changed K-vector at 1565 1566 Found changed K-vector at 1566 1567 Found changed K-vector at 1573 1571 Found changed K-vector at 1571 1572 Found changed K-vector at 1572 1573 Found changed K-vector at 1576 1574 Found changed K-vector at 1577 1575 Found changed K-vector at 1574 1576 Found changed K-vector at 1575 1577 Found changed K-vector at 1582 1580 Found changed K-vector at 1580 1581 Found changed K-vector at 1581 1582 Found changed K-vector at 1587 1586 Found changed K-vector at 1586 1587 Found changed K-vector at 1589 1588 Found changed K-vector at 1590 1589 Found changed K-vector at 1593 1590 Found changed K-vector at 1588 1591 Found changed K-vector at 1591 1592 Found changed K-vector at 1592 1593 Found changed K-vector at 1595 1594 Found changed K-vector at 1594 1595 Found changed K-vector at 1597 1596 Found changed K-vector at 1596 1597 Found changed K-vector at 1601 1599 Found changed K-vector at 1602 1600 Found changed K-vector at 1600 1601 Found changed K-vector at 1603 1602 Found changed K-vector at 1599 1603 Found changed K-vector at 1605 1604 Found changed K-vector at 1604 1605 Found changed K-vector at 1608 1606 Found changed K-vector at 1606 1607 Found changed K-vector at 1607 1608 Found changed K-vector at 1616 1615 Found changed K-vector at 1615 1616 Found changed K-vector at 1626 1621 Found changed K-vector at 1621 1622 Found changed K-vector at 1622 1624 Found changed K-vector at 1624 1625 Found changed K-vector at 1625 1626 Found changed K-vector at 1630 1628 Found changed K-vector at 1628 1629 Found changed K-vector at 1629 1630 Found changed K-vector at 1632 1631 Found changed K-vector at 1631 1632 Found changed K-vector at 1654 1648 Found changed K-vector at 1648 1649 Found changed K-vector at 1649 1650 Found changed K-vector at 1650 1651 Found changed K-vector at 1651 1652 Found changed K-vector at 1652 1653 Found changed K-vector at 1653 1654 Found changed K-vector at 1664 1663 Found changed K-vector at 1663 1664 Found changed K-vector at 1673 1671 Found changed K-vector at 1674 1672 Found changed K-vector at 1671 1673 Found changed K-vector at 1672 1674 Found changed K-vector at 1676 1675 Found changed K-vector at 1677 1676 Found changed K-vector at 1675 1677 Found changed K-vector at 1680 1678 Found changed K-vector at 1681 1679 Found changed K-vector at 1679 1680 Found changed K-vector at 1678 1681 Found changed K-vector at 1684 1682 Found changed K-vector at 1682 1683 Found changed K-vector at 1683 1684 Found changed K-vector at 1688 1686 Found changed K-vector at 1689 1687 Found changed K-vector at 1686 1688 Found changed K-vector at 1687 1689 Found changed K-vector at 1700 1696 Found changed K-vector at 1696 1697 Found changed K-vector at 1697 1698 Found changed K-vector at 1698 1699 Found changed K-vector at 1699 1700 Found changed K-vector at 1702 1701 Found changed K-vector at 1706 1702 Found changed K-vector at 1701 1703 Found changed K-vector at 1703 1704 Found changed K-vector at 1708 1705 Found changed K-vector at 1704 1706 Found changed K-vector at 1705 1707 Found changed K-vector at 1707 1708 Found changed K-vector at 1712 1710 Found changed K-vector at 1710 1711 Found changed K-vector at 1711 1712 Found changed K-vector at 1723 1720 Found changed K-vector at 1722 1721 Found changed K-vector at 1726 1722 Found changed K-vector at 1720 1723 Found changed K-vector at 1721 1724 Found changed K-vector at 1727 1726 Found changed K-vector at 1728 1727 Found changed K-vector at 1724 1728 Found changed K-vector at 1734 1730 Found changed K-vector at 1730 1731 Found changed K-vector at 1731 1732 Found changed K-vector at 1732 1733 Found changed K-vector at 1733 1734 Found changed K-vector at 1738 1737 Found changed K-vector at 1737 1738 Found changed K-vector at 1746 1744 Found changed K-vector at 1744 1745 Found changed K-vector at 1745 1746 Found changed K-vector at 1748 1747 Found changed K-vector at 1747 1748 Found changed K-vector at 1750 1749 Found changed K-vector at 1752 1750 Found changed K-vector at 1749 1751 Found changed K-vector at 1751 1752 Found changed K-vector at 1756 1754 Found changed K-vector at 1759 1755 Found changed K-vector at 1758 1756 Found changed K-vector at 1754 1757 Found changed K-vector at 1755 1758 Found changed K-vector at 1757 1759 Found changed K-vector at 1766 1763 Found changed K-vector at 1768 1765 Found changed K-vector at 1763 1766 Found changed K-vector at 1769 1768 Found changed K-vector at 1765 1769 Found changed K-vector at 1773 1770 Found changed K-vector at 1770 1771 Found changed K-vector at 1771 1772 Found changed K-vector at 1774 1773 Found changed K-vector at 1772 1774 Found changed K-vector at 1779 1778 Found changed K-vector at 1778 1779 Found changed K-vector at 1783 1782 Found changed K-vector at 1784 1783 Found changed K-vector at 1782 1784 Found changed K-vector at 1795 1790 Found changed K-vector at 1790 1791 Found changed K-vector at 1791 1792 Found changed K-vector at 1792 1793 Found changed K-vector at 1793 1794 Found changed K-vector at 1794 1795 Found changed K-vector at 1797 1796 Found changed K-vector at 1800 1797 Found changed K-vector at 1796 1798 Found changed K-vector at 1798 1799 Found changed K-vector at 1799 1800 Found changed K-vector at 1809 1807 Did not find the k vector, set to zero ! 1809 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1427321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.0332116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.7367498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 29.1811035 :NTO004: TOTAL CHARGE IN SPHERE 4 = 29.2257666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.99686 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4104927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6350057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 26.6315946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 29.2320573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 29.2520452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 275.00000 274.91733 1.00030 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3535103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0918432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0478560 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0250737 :DIS : CHARGE DISTANCE ( 0.3535103 for atom 1 spin 1) 0.5935044 Big check 0.118D+00 0.994D-01 0.848D-01 allocating PS: 0 MB allocating SB: 0 MB PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4844794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6449608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 26.6342234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 29.2307835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 29.2513882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 275.00000 275.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -80234.27838846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR004: 4.ATOM 106.723 0.000 0.000 -106.723 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 -106.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -106.723000000 partial forces Time all 4.000000000000000E-002 Time to setup 0.000000000000000E+000 Time to analyze 0.000000000000000E+000 Time to readin 2.000000000000000E-002 TIme to scale 0.000000000000000E+000 Time for MSEC 0.000000000000000E+000 Time for output 2.000000000000000E-002