There is a maintenance of MPCDF Gitlab on Thursday, April 22st 2020, 9:00 am CEST - Expect some service interruptions during this time

test022.input.out 109 KB
Newer Older
Ask Hjorth Larsen's avatar
Ask Hjorth Larsen committed
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725
   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
                               ^^^^^         ^^^^^^^                                               
                              ^^^^^^^        ^^^ ^^^                                               
                              ^^^^^^^       ^^^^ ^^^                                               
                              ^^^ ^^^       ^^^^ ^^^                                               
                              ^^^ ^^^^      ^^^  ^^^                                               
                              ^^^  ^^ ^^^^^  ^^  ^^^^                                              
                             ^^^^      ^^^^   ^   ^^^                                              
                             ^   ^^^   ^^^^   ^^^^  ^                                              
                            ^   ^^^^    ^^    ^^^^   ^                                             
                        ^^^^^   ^^^^^   ^^   ^^^^^   ^^^^^                                         
                     ^^^^^^^^   ^^^^^        ^^^^^    ^^^^^^^                                      
                 ^^^^^^^^^^^    ^^^^^^      ^^^^^^^   ^^^^^^^^^^^                                  
               ^^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^   ^^^^^^^^^^^^^                                
               ^^^^^^^^^^^^^   ^^^^             ^^^   ^^^      ^^^^                                
               ^^^^^^^^^^^^^                          ^^^      ^^^^                                
               ^^^^^^^^^^^^^       ^^^^^^^^^^^^        ^^      ^^^^                                
               ^^^^^^^^^^^^      ^^^^^^^^^^^^^^^^      ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^    ^^^^^     ^^^    ^^^^^^     
               ^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^^^   ^^      ^^^^   ^^^^^^^    ^^^   ^^^  ^^^    
               ^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^^^   ^       ^^^^  ^^^    ^^   ^^^   ^^    ^^    
               ^^^^^^^^^^^     ^^^^^^^^^^^^^^^^^^^^            ^^^^  ^^         ^^ ^^  ^^^^^       
               ^^^^^^^^^^      ^^^^^^^^^^^^^^^^^^^^        ^   ^^^^  ^^         ^^ ^^   ^^^^^^     
               ^^^^^^^^          ^^^^^^^^^^^^^^^^          ^   ^^^^  ^^        ^^^^^^^     ^^^^    
               ^^^^^^      ^^^     ^^^^^^^^^^^^     ^      ^   ^^^^  ^^^   ^^^ ^^^^^^^ ^^    ^^    
                         ^^^^^^                    ^^      ^   ^^^^   ^^^^^^^  ^^   ^^ ^^^  ^^^    
                      ^^^^^^^^^^^^             ^^^^^^      ^           ^^^^^  ^^     ^^ ^^^^^^     
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                      
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                         
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^                                             
                               ^^^^^^^^^^^^^^^^^^^^                                                
                                   ^^^^^^^^^^^^                                                    
                                       ^^^^^^                                                      

                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test022.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test022.input.6593
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:29:36 2016 

++ ---------   Input file   ---------

 >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
  &SEWARD &END
    Title
    CH3 radical
    Basis
    C.cc-pVDZ.....
    C             -0.003843      -0.000003       2.801520
    End of Basis
    Basis
    H.cc-pVDZ.....
    H1            2.056830      -0.000000       2.803548 
    H2             -1.034220      -1.784587       2.801321 
    H5             -1.034194       1.784590       2.799763 
    End of Basis
 >> IF ( ITER = 1 ) <<
  &SCF &END
    UHF
 >> ENDIF <<
  &SCF &END
    UHF
    KSDFT
    B3LYP
  &ALASKA &END
  &SLAPAF &END
 >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 

-- ----------------------------------

--- Start Module: auto at Fri Oct  7 14:29:36 2016 
--- Start Module: seward at Fri Oct  7 14:29:37 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:29:37 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
 Title:
                                          CH3 radical                                   
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 
 
 
                    Character Table for C1 
 
                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
 
      Basis set label:C.CC-PVDZ.......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
      Basis set label:H.CC-PVDZ.......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
         p       1       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C               -0.003843      -0.000003       2.801520             -0.002034      -0.000002       1.482501
        2      H1               2.056830       0.000000       2.803548              1.088428       0.000000       1.483574
        3      H2              -1.034220      -1.784587       2.801321             -0.547286      -0.944363       1.482395
        4      H5              -1.034194       1.784590       2.799763             -0.547272       0.944364       1.481571
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       2.060674        0.000000
    3 H2       2.060684        3.569222        0.000000
    4 H5       2.060679        3.569202        3.569177        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       1.090462        0.000000
    3 H2       1.090467        1.888751        0.000000
    4 H5       1.090464        1.888741        1.888727        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 C        3 H2       120.00
                      2 H1       1 C        4 H5       120.00
                      3 H2       1 C        4 H5       120.00
 
 
            Nuclear Potential Energy              9.57550969 au
 
 
      Basis set specifications :
      Symmetry species         a  
      Basis functions           29
 
--- Stop Module:  seward at Fri Oct  7 14:29:37 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:29:38 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:29:38 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    CH3 radical                               
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:29:37 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C         -0.00203   0.00000   1.48250
       2   H1         1.08843   0.00000   1.48357
       3   H2        -0.54729  -0.94436   1.48240
       4   H5        -0.54727   0.94436   1.48157
      --------------------------------------------
      Nuclear repulsion energy =    9.575510
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Start temperature = 0.500
      End temperature   = 0.010
      Temperature Factor= 0.460
      Deleted orbitals               0
      Total number of orbitals      29
      Number of basis functions     29
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional USCF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.00E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: UHFORB
 
      Input vectors read from INPORB
      Orbital file label: *Guess orbitals                         
 
 
Convergence information
                               UHF SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -37.31634021    -69.14189647     22.25004656  0.00E+00   0.87E-01*  0.42E+00*   0.62E+01   0.27E+02   NoneDa    0.
   2    -38.25438217    -69.01379520     21.18390333 -0.94E+00*  0.37E-01*  0.51E-01*   0.77E+01   0.67E+00   Damp      0.
   3    -39.27142029    -71.59674104     22.74981106 -0.10E+01*  0.48E-01*  0.11E+00*   0.37E+01   0.98E+00   Damp      0.
   4    -39.54727347    -71.22958921     22.10680605 -0.28E+00*  0.28E-01*  0.29E-01*   0.13E+01   0.31E+00   Damp      0.
   5    -39.56284674    -71.42523499     22.28687856 -0.16E-01*  0.76E-02*  0.14E-01*   0.33E+00   0.11E+00   Damp      0.
   6    -39.56344111    -71.36203489     22.22308409 -0.59E-03*  0.64E-02*  0.67E-02*   0.11E+00   0.33E-01   Damp      0.
 
       Fermi aufbau procedure completed!
      nOcc(alpha)=    5
      nOcc(beta) =    4
 
   7    -39.56357363    -71.38286520     22.24378188 -0.13E-03*  0.22E-02*  0.23E-02*   0.52E-01   0.14E-01   Damp      0.
   8    -39.56361276    -71.37717828     22.23805583 -0.39E-04*  0.15E-02*  0.15E-02*   0.24E-01   0.43E-02   Damp      0.
   9    -39.56362668    -71.37934834     22.24021197 -0.14E-04*  0.68E-03*  0.71E-03*   0.13E-01   0.31E-02   Damp      0.
  10    -39.56363221    -71.37889364     22.23975174 -0.55E-05*  0.41E-03*  0.44E-03*   0.77E-02   0.17E-02   Damp      0.
  11    -39.56363455    -71.37914769     22.24000346 -0.23E-05*  0.89E-05   0.90E-03*   0.48E-02   0.12E-02   c2Diis    0.
  12    -39.56363639    -71.37919240     22.24004632 -0.18E-05*  0.20E-05   0.62E-05    0.61E-04   0.98E-05   c2Diis    0.
  13    -39.56363639    -71.37919406     22.24004798 -0.42E-10   0.12E-05   0.23E-05    0.13E-04   0.31E-05   c2Diis    0.
 
       Convergence after 13 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                -39.5636363884
      One-electron energy                             -71.3791940586
      Two-electron energy                              22.2400479791
      Nuclear repulsion energy                          9.5755096911
      Kinetic energy (interpolated)                    39.4556883069
      Virial theorem                                    1.0027359320
      Total spin, S(S+1)                                0.7617396632
      Total spin, S                                     0.5058527045
      Max non-diagonal density matrix element           0.0000012007
      Max non-diagonal Fock matrix element              0.0000022664
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UHF orbitals (alpha)                                                            
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -11.2427   -0.9421   -0.5735   -0.5735   -0.3833    0.1924    0.2671    0.2671    0.6154    0.6154
          Occ. No.      1.0000    1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0018   -0.0256    0.0000    0.0000    0.0000   -0.0737    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0111    0.7912    0.0000    0.0000    0.0000    0.2381    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0102   -0.1210    0.0000    0.0000    0.0000    2.0042    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000    0.6576    0.0621    0.0009    0.0000   -0.4010   -0.1984   -0.0829    0.4610
        5 C     *px     0.0000    0.0000   -0.1085   -0.0103    0.0001    0.0000   -1.0999   -0.5442    0.2955   -1.6440
        6 C     2py     0.0000    0.0000    0.0621   -0.6576   -0.0004    0.0000   -0.1984    0.4010    0.4610    0.0829
        7 C     *py     0.0000    0.0000   -0.0103    0.1085    0.0000    0.0000   -0.5442    1.0999   -1.6439   -0.2955
        8 C     2pz     0.0000    0.0000    0.0006    0.0003   -0.9070    0.0000   -0.0003   -0.0004   -0.0003    0.0004
        9 C     *pz     0.0000    0.0000   -0.0001   -0.0001   -0.0910    0.0000   -0.0008   -0.0010    0.0010   -0.0015
       10 C     *d2-    0.0000    0.0000   -0.0022    0.0237    0.0000    0.0000    0.0099   -0.0200   -0.1240   -0.0223
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000
       12 C     *d0    -0.0001    0.0189    0.0000    0.0000    0.0000   -0.0117    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001
       14 C     *d2+    0.0000    0.0000    0.0237    0.0022    0.0000    0.0000   -0.0200   -0.0099   -0.0223    0.1240
       15 H1    1s     -0.0007    0.3186    0.6063    0.0573    0.0000   -0.0776    0.0365    0.0181   -0.2345    1.3043
       16 H1    *s      0.0017   -0.1411   -0.1818   -0.0172    0.0000   -0.9855    1.9181    0.9489    0.0794   -0.4417
       17 H1    *px     0.0006   -0.0290   -0.0231   -0.0022    0.0000    0.0174   -0.0249   -0.0123   -0.0003    0.0016
       18 H1    *py     0.0000    0.0000    0.0011   -0.0114    0.0000    0.0000   -0.0014    0.0029   -0.0685   -0.0123
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0007    0.3186   -0.3528    0.4964    0.0000   -0.0776   -0.0339    0.0226   -1.0123   -0.8552
       21 H2    *s      0.0017   -0.1411    0.1058   -0.1488    0.0000   -0.9855   -1.7808    1.1866    0.3428    0.2895
       22 H2    *px    -0.0003    0.0145    0.0014    0.0152    0.0000   -0.0087   -0.0131    0.0054    0.0395   -0.0455
       23 H2    *py    -0.0005    0.0251   -0.0163    0.0130    0.0000   -0.0150   -0.0191    0.0147   -0.0214    0.0275
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000    0.0000   -0.0001
       25 H5    1s     -0.0007    0.3186   -0.2535   -0.5537    0.0000   -0.0776   -0.0026   -0.0407    1.2468   -0.4490
       26 H5    *s      0.0017   -0.1411    0.0760    0.1660    0.0000   -0.9855   -0.1372   -2.1356   -0.4222    0.1520
       27 H5    *px    -0.0003    0.0145    0.0042   -0.0147    0.0000   -0.0087   -0.0037   -0.0137   -0.0212   -0.0564
       28 H5    *py     0.0005   -0.0251    0.0136    0.0159    0.0000    0.0150   -0.0001    0.0241   -0.0104   -0.0332
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000    0.0000    0.0000
 
          Orbital       11
          Energy        0.6684
          Occ. No.      0.0000
 
        1 C     1s      0.0000
        2 C     2s      0.0000
        3 C     *s      0.0000
        4 C     2px    -0.0014
        5 C     *px     0.0017
        6 C     2py     0.0006
        7 C     *py    -0.0008
        8 C     2pz     1.4819
        9 C     *pz    -1.7826
       10 C     *d2-    0.0000
       11 C     *d1-    0.0000
       12 C     *d0     0.0000
       13 C     *d1+    0.0000
       14 C     *d2+    0.0000
       15 H1    1s      0.0001
       16 H1    *s      0.0000
       17 H1    *px     0.0000
       18 H1    *py     0.0000
       19 H1    *pz     0.0487
       20 H2    1s      0.0001
       21 H2    *s      0.0000
       22 H2    *px     0.0000
       23 H2    *py     0.0000
       24 H2    *pz     0.0487
       25 H5    1s      0.0001
       26 H5    *s      0.0000
       27 H5    *px     0.0000
       28 H5    *py     0.0000
       29 H5    *pz     0.0487
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UHF orbitals (beta)                                                             
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -11.2181   -0.8490   -0.5585   -0.5584    0.1431    0.2087    0.2744    0.2744    0.6192    0.6193
          Occ. No.      1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0009   -0.0277    0.0000    0.0000    0.0000    0.0880    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0044    0.7222    0.0000    0.0000    0.0000   -0.2022    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0053   -0.1637    0.0000    0.0000    0.0000   -2.0983    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000   -0.6064    0.0621   -0.0005    0.0000   -0.4175   -0.1449    0.0739   -0.4178
        5 C     *px     0.0000    0.0000    0.1224   -0.0125   -0.0005    0.0000   -1.1882   -0.4125   -0.2808    1.5888
        6 C     2py     0.0000    0.0000   -0.0621   -0.6064    0.0002    0.0000   -0.1449    0.4175   -0.4178   -0.0739
        7 C     *py     0.0000    0.0000    0.0125    0.1224    0.0002    0.0000   -0.4125    1.1882    1.5887    0.2808
        8 C     2pz     0.0000    0.0000   -0.0006    0.0003    0.5475    0.0000   -0.0003   -0.0003    0.0003   -0.0004
        9 C     *pz     0.0000    0.0000    0.0001   -0.0001    0.4804    0.0000   -0.0010   -0.0009   -0.0010    0.0014
       10 C     *d2-    0.0000    0.0000    0.0024    0.0230    0.0000    0.0000    0.0089   -0.0258    0.1231    0.0218
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000
       12 C     *d0    -0.0013   -0.0249    0.0000    0.0000    0.0000    0.0425    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000   -0.0001
       14 C     *d2+    0.0000    0.0000   -0.0230    0.0024    0.0000    0.0000   -0.0258   -0.0089    0.0218   -0.1231
       15 H1    1s     -0.0006    0.3753   -0.6605    0.0676    0.0000    0.0309    0.0039    0.0014    0.2337   -1.3222
       16 H1    *s      0.0014   -0.1439    0.1713   -0.0175    0.0000    1.0327    2.0565    0.7139   -0.0870    0.4919
       17 H1    *px     0.0004   -0.0267    0.0218   -0.0022    0.0000   -0.0187   -0.0259   -0.0090    0.0011   -0.0064
       18 H1    *py     0.0000    0.0000   -0.0013   -0.0130    0.0000    0.0000   -0.0016    0.0046    0.0736    0.0130
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000    0.0197    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0006    0.3753    0.3888    0.5382    0.0000    0.0309   -0.0031    0.0027    1.0282    0.8635
       21 H2    *s      0.0014   -0.1439   -0.1008   -0.1396    0.0000    1.0327   -1.6465    1.4240   -0.3826   -0.3212
       22 H2    *px    -0.0002    0.0134   -0.0027    0.0155    0.0000    0.0093   -0.0131    0.0058   -0.0441    0.0475
       23 H2    *py    -0.0004    0.0232    0.0164    0.0116    0.0000    0.0162   -0.0164    0.0174    0.0197   -0.0322
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000    0.0197    0.0000    0.0000    0.0000   -0.0001    0.0001
       25 H5    1s     -0.0006    0.3753    0.2717   -0.6058    0.0000    0.0309   -0.0008   -0.0041   -1.2619    0.4587
       26 H5    *s      0.0014   -0.1439   -0.0705    0.1571    0.0000    1.0327   -0.4100   -2.1379    0.4695   -0.1706
       27 H5    *px    -0.0002    0.0134   -0.0058   -0.0146    0.0000    0.0093   -0.0067   -0.0127    0.0252    0.0597
       28 H5    *py     0.0004   -0.0232   -0.0137    0.0147    0.0000   -0.0162    0.0021    0.0238    0.0075    0.0370
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000    0.0197    0.0000    0.0000    0.0000    0.0000    0.0000
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per centre and basis function type
      ---------------------------------------------------
 
                         C                       H1                      H2                      H5    
                  alpha        beta       alpha        beta       alpha        beta       alpha        beta
      1s         1.0019      1.0009      0.5829      0.6689      0.5829      0.6689      0.5829      0.6689
      2s         0.7743      0.6927      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2px        0.6213      0.5644      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2pz        0.9052      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2py        0.6213      0.5644      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *s        -0.1152     -0.1532     -0.1734     -0.1738     -0.1734     -0.1738     -0.1734     -0.1738
      *px       -0.0917     -0.1038      0.0121      0.0102      0.0046      0.0043      0.0046      0.0043
      *pz        0.0777      0.0000      0.0057      0.0000      0.0057      0.0000      0.0057      0.0000
      *py       -0.0917     -0.1038      0.0022      0.0023      0.0096      0.0082      0.0096      0.0082
      *d2+       0.0053      0.0056      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1+       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d0       -0.0020      0.0042      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1-       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d2-       0.0053      0.0056      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      Total      3.7117      2.4771      0.4294      0.5076      0.4294      0.5076      0.4294      0.5076
      Total            6.1887                  0.9371                  0.9371                  0.9371
 
      Charge          -0.1887                  0.0629                  0.0629                  0.0629
 
      Total electronic charge=    9.000000
 
      Total            charge=    0.000000
 
 
      Molecular orbitals:
         -------------------
 
      Title: Natural orbitals
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -11.2263   -0.5654   -0.5654   -0.8965   -0.1031    0.6537    0.5803    0.5803    1.5113    0.7372
          Occ. No.      2.0000    1.9990    1.9990    1.9961    1.0000    0.0039    0.0010    0.0010    0.0000    0.0000
 
        1 C     1s     -1.0017    0.0000    0.0000    0.0067    0.0000    0.0464    0.0000    0.0000   -0.9293    0.0000
        2 C     2s      0.0073    0.0000    0.0000   -0.7574    0.0000    0.7789    0.0000    0.0000   -3.9980    0.0000
        3 C     *s      0.0049    0.0000    0.0000    0.1426    0.0000    0.4804    0.0000    0.0000    5.6819    0.0000
        4 C     2px     0.0000   -0.6332    0.0512    0.0000    0.0009    0.0000   -0.0109    1.1560    0.0000    0.0015
        5 C     *px     0.0000    0.1157   -0.0094    0.0000    0.0001    0.0000   -0.0030    0.3187    0.0000   -0.0017
        6 C     2py     0.0000   -0.0512   -0.6332    0.0000   -0.0004    0.0000    1.1560    0.0109    0.0000   -0.0007
        7 C     *py     0.0000    0.0094    0.1157    0.0000    0.0000    0.0000    0.3187    0.0030    0.0000    0.0008
        8 C     2pz     0.0000   -0.0006    0.0003    0.0000   -0.9070    0.0000   -0.0005    0.0011    0.0000   -1.5142
        9 C     *pz     0.0000    0.0001   -0.0001    0.0000   -0.0910    0.0000   -0.0001    0.0003    0.0000    1.7535
       10 C     *d2-    0.0000    0.0019    0.0234    0.0000    0.0000    0.0000   -0.0150   -0.0001    0.0000    0.0000
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0004    0.0000    0.0000   -0.0003    0.0000
       12 C     *d0     0.0007    0.0000    0.0000    0.0030    0.0000    0.4935    0.0000    0.0000   -0.3421    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0008    0.0000    0.0000    0.0006    0.0000
       14 C     *d2+    0.0000   -0.0234    0.0019    0.0000    0.0000    0.0000   -0.0001    0.0150    0.0000    0.0000
       15 H1    1s      0.0075   -0.6345    0.0513   -0.3472    0.0000   -0.6400    0.0117   -1.2458   -0.3978    0.0000
       16 H1    *s     -0.0044    0.1769   -0.0143    0.1426    0.0000    0.0311    0.0022   -0.2353   -0.4863    0.0000
       17 H1    *px    -0.0011    0.0225   -0.0018    0.0279    0.0000   -0.0251    0.0003   -0.0278   -0.3185    0.0000
       18 H1    *py     0.0000   -0.0010   -0.0122    0.0000    0.0000    0.0000   -0.0360   -0.0003    0.0000    0.0000
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000   -0.0003    0.0139
       20 H2    1s      0.0075    0.3617    0.5238   -0.3472    0.0000   -0.6400    1.0730    0.6330   -0.3978    0.0000
       21 H2    *s     -0.0044   -0.1008   -0.1460    0.1426    0.0000    0.0311    0.2027    0.1196   -0.4863    0.0000
       22 H2    *px     0.0005   -0.0023    0.0153   -0.0139    0.0000    0.0126    0.0039   -0.0339    0.1593    0.0000
       23 H2    *py     0.0009    0.0161    0.0126   -0.0241    0.0000    0.0218   -0.0299    0.0033    0.2758    0.0000
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000    0.0000    0.0139
       25 H5    1s      0.0075    0.2728   -0.5752   -0.3472    0.0000   -0.6399   -1.0847    0.6128   -0.3978    0.0000
       26 H5    *s     -0.0044   -0.0760    0.1603    0.1426    0.0000    0.0311   -0.2049    0.1157   -0.4863    0.0000
       27 H5    *px     0.0005   -0.0048   -0.0147   -0.0139    0.0000    0.0126   -0.0033   -0.0340    0.1593    0.0000
       28 H5    *py    -0.0009   -0.0139    0.0150    0.0241    0.0000   -0.0218   -0.0298   -0.0039   -0.2759    0.0000
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000   -0.0187    0.0000    0.0000    0.0000    0.0003    0.0139
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy        0.9351    0.7102    0.7660    1.7627    1.7128    2.6067    1.2175    2.4642    2.4618    1.2175
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.2433    0.0000    0.0000    0.0000    0.0000    0.2269    0.0000    0.0000    0.0000    0.0000
        2 C     2s     -1.1422    0.0000    0.0000    0.0000    0.0001    1.4430    0.0000    0.0000   -0.0001    0.0000
        3 C     *s      2.6914    0.0001    0.0000    0.0001    0.0001    2.3068    0.0000    0.0001   -0.0001    0.0000
        4 C     2px     0.0000   -0.7478    0.3470   -0.4772   -0.5137    0.0000   -0.0001    0.0199   -0.2153    0.0001
        5 C     *px    -0.0001    2.5604   -1.3661   -0.4410   -0.1915    0.0000    0.0000   -0.0411    0.3608   -0.0002
        6 C     2py     0.0000   -0.3921   -0.6725   -0.5016    0.6059    0.0000    0.0000   -0.1992   -0.0125    0.0001
        7 C     *py     0.0000    1.3348    2.6267   -0.2751    0.0538    0.0000    0.0000    0.3732    0.0169    0.0000
        8 C     2pz     0.0000   -0.0006    0.0006   -0.0002   -0.0008    0.0000    0.0000    0.0001   -0.0002    0.0000
        9 C     *pz     0.0000    0.0019   -0.0025   -0.0003   -0.0002    0.0000    0.0000   -0.0002    0.0003    0.0000
       10 C     *d2-    0.0000   -0.1557   -0.4353    0.6956   -0.6913    0.0000    0.0001    1.2865    0.0939    0.0005
       11 C     *d1-    0.0003    0.0000   -0.0005    0.0003   -0.0010   -0.0009    0.1245    0.0014   -0.0008   -0.6357
       12 C     *d0     0.3654    0.0000    0.0000    0.0000    0.0000   -1.1344    0.0010    0.0000    0.0001    0.0007
       13 C     *d1+   -0.0006    0.0004    0.0000   -0.0011   -0.0004    0.0019    0.6357   -0.0004   -0.0009    0.1245
       14 C     *d2+    0.0000    0.2999   -0.2271   -0.7769   -0.6859    0.0000   -0.0008    0.1005   -1.2800    0.0009
       15 H1    1s      0.9911    0.1555    0.0442    1.2146    1.1261   -1.7211    0.0001   -0.0966    1.1423   -0.0007
       16 H1    *s     -1.5450   -2.4087    1.1874   -0.4198   -0.5735    0.1505    0.0000    0.0994   -0.9826    0.0006
       17 H1    *px     0.1961    0.2105   -0.1238   -0.1555   -0.1290    0.9305   -0.0004    0.0066   -0.1664    0.0000
       18 H1    *py     0.0000   -0.0295   -0.0906    0.2695   -0.2943    0.0000    0.0002   -1.0176   -0.0803    0.0001
       19 H1    *pz     0.0002    0.0002   -0.0001   -0.0003    0.0000    0.0009    0.3894    0.0005   -0.0003    0.0762
       20 H2    1s      0.9911   -0.1472    0.0519   -1.5815    0.4585   -1.7210    0.0000   -0.9563   -0.6395    0.0005
       21 H2    *s     -1.5452    2.2886    1.3781    0.6329   -0.3275    0.1505    0.0000    0.8494    0.5408   -0.0003
       22 H2    *px    -0.0981    0.0678    0.1473   -0.0124    0.3505   -0.4653    0.0002    0.4384   -0.7871    0.0002
       23 H2    *py    -0.1698    0.1912    0.0795   -0.2264   -0.1412   -0.8058   -0.0001   -0.3862    0.3427    0.0000
       24 H2    *pz     0.0000    0.0000    0.0001    0.0001    0.0004   -0.0001   -0.2608    0.0007   -0.0006    0.2991
       25 H5    1s      0.9911   -0.0082   -0.0961    0.3668   -1.5848   -1.7210   -0.0001    1.0527   -0.5025    0.0002
       26 H5    *s     -1.5451    0.1200   -2.5656   -0.2131    0.9009    0.1505    0.0000   -0.9488    0.4417   -0.0003
       27 H5    *px    -0.0981   -0.0521   -0.1356    0.3455   -0.0219   -0.4652    0.0001   -0.3243   -0.8429    0.0009
       28 H5    *py     0.1698   -0.0428    0.2293    0.1456    0.1975    0.8058    0.0000   -0.3278   -0.4064    0.0002
       29 H5    *pz    -0.0002    0.0000   -0.0002    0.0003   -0.0001   -0.0008   -0.1287   -0.0003   -0.0008   -0.3754
 
          Orbital       21        22        23
          Energy        1.6150    2.1300    2.1300
          Occ. No.      0.0000    0.0000    0.0000
 
        1 C     1s      0.0000    0.0000    0.0000
        2 C     2s      0.0000    0.0000    0.0000
        3 C     *s      0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000   -0.0002
        5 C     *px     0.0000    0.0000    0.0000
        6 C     2py    -0.0001   -0.0001    0.0000
        7 C     *py     0.0000   -0.0001    0.0000
        8 C     2pz     0.0000    0.0000    0.0000
        9 C     *pz     0.0000    0.0000    0.0000
       10 C     *d2-    0.0001    0.0012   -0.0003
       11 C     *d1-    0.0000   -1.0035   -0.1187
       12 C     *d0     0.0000    0.0010   -0.0016
       13 C     *d1+    0.0000    0.1187   -1.0035
       14 C     *d2+   -0.0001    0.0003    0.0006
       15 H1    1s      0.0001    0.0000    0.0005
       16 H1    *s      0.0000    0.0000   -0.0003
       17 H1    *px     0.0000    0.0001   -0.0010
       18 H1    *py     0.5938   -0.0001    0.0003
       19 H1    *pz    -0.0003   -0.1059    0.8951
       20 H2    1s     -0.0001   -0.0003   -0.0003
       21 H2    *s      0.0000    0.0001    0.0002
       22 H2    *px     0.5143    0.0007    0.0003
       23 H2    *py    -0.2970   -0.0004   -0.0002
       24 H2    *pz     0.0006   -0.7222   -0.5392
       25 H5    1s      0.0000    0.0003   -0.0002
       26 H5    *s      0.0000   -0.0001    0.0001
       27 H5    *px    -0.5144   -0.0008    0.0001
       28 H5    *py    -0.2970    0.0003   -0.0002
       29 H5    *pz    -0.0004    0.8281   -0.3558
 
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=   -0.0020    0.0000    1.4825
                    XX=   -7.1520              XY=    0.0000              XZ=    0.0016              YY=   -7.1521
                    YZ=   -0.0007              ZZ=   -8.7925
      In traceless form (Debye*Ang)
                    XX=    0.8203              XY=    0.0000              XZ=    0.0024              YY=    0.8202
                    YZ=   -0.0011              ZZ=   -1.6405
--- Stop Module:  scf at Fri Oct  7 14:29:39 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:29:40 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:29:40 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    CH3 radical                               
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:29:37 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C         -0.00203   0.00000   1.48250
       2   H1         1.08843   0.00000   1.48357
       3   H2        -0.54729  -0.94436   1.48240
       4   H5        -0.54727   0.94436   1.48157
      --------------------------------------------
      Nuclear repulsion energy =    9.575510
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals alpha        5
      Occupied orbitals beta         4
      Secondary orbitals alpha      24
      Secondary orbitals beta       25
      Deleted orbitals               0
      Total number of orbitals      29
      Number of basis functions     29
 
      Molecular charge                           0.000
 
 
      The same grid will be used for all iterations.
 
      SCF Algorithm: Conventional USCF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.00E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: UHFORB
 
      Detected old SCF orbitals                                                       
 
 
Convergence information
                               UHF B3LYP      iterations: Energy and convergence statistics
 
Iter     Tot. B3LYP     One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -39.83560247    -76.62417703     27.21306487  0.00E+00   0.17E-01*  0.41E-01*   0.51E+01   0.30E+02   NoneDa    0.
   2    -39.83858999    -76.82913564     27.41503597 -0.30E-02*  0.14E-01*  0.10E-01*   0.43E+00   0.95E-01   Damp      0.
   3    -39.83864149    -76.60644661     27.19229542 -0.52E-04*  0.16E-02*  0.42E-02*   0.17E+00   0.11E+00   c2Diis    0.
   4    -39.83905810    -76.71024727     27.29567948 -0.42E-03*  0.68E-03*  0.65E-03*   0.26E-01   0.37E-02   c2Diis    0.
   5    -39.83906263    -76.71309425     27.29852193 -0.45E-05*  0.12E-03*  0.24E-03*   0.14E-01   0.48E-02   c2Diis    0.
   6    -39.83906373    -76.71687140     27.30229797 -0.11E-05*  0.24E-04   0.92E-04    0.18E-02   0.10E-02   c2Diis    0.
   7    -39.83906386    -76.71861082     27.30403726 -0.13E-06*  0.42E-05   0.15E-04    0.38E-03   0.97E-04   c2Diis    0.
   8    -39.83906386    -76.71869747     27.30412391 -0.17E-08*  0.19E-05   0.26E-05    0.56E-04   0.11E-04   c2Diis    0.
   9    -39.83906386    -76.71868364     27.30411008 -0.74E-10   0.73E-06   0.15E-05    0.25E-04   0.14E-04   c2Diis    0.
 
       Convergence after  9 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total KS-DFT energy                             -39.8390638642
      One-electron energy                             -76.7186836367
      Two-electron energy                              27.3041100814
      Nuclear repulsion energy                          9.5755096911
      Kinetic energy (interpolated)                    39.4581335463
      Virial theorem                                    1.0096540379
      Total spin, S(S+1)                                0.7537015261
      Total spin, S                                     0.5018490536
      Max non-diagonal density matrix element           0.0000007276
      Max non-diagonal Fock matrix element              0.0000014969
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UKS-DFT orbitals (alpha)                                                        
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1987   -0.6819   -0.4161   -0.4161   -0.2297    0.0731    0.1418    0.1418    0.4360    0.4360
          Occ. No.      1.0000    1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0058   -0.0228    0.0000    0.0000    0.0000   -0.0448    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0332    0.8050    0.0000    0.0000    0.0000    0.4082    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0285   -0.1648    0.0000    0.0000    0.0000    1.7455    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000    0.6692    0.0906    0.0009    0.0000    0.1839    0.5451   -0.0003    0.4295
        5 C     *px     0.0000    0.0000   -0.1495   -0.0202    0.0001    0.0000    0.3278    0.9718    0.0012   -1.5483
        6 C     2py     0.0000    0.0000    0.0906   -0.6692   -0.0004    0.0000    0.5451   -0.1839    0.4295    0.0003
        7 C     *py     0.0000    0.0000   -0.0202    0.1495    0.0000    0.0000    0.9718   -0.3278   -1.5482   -0.0012
        8 C     2pz     0.0000    0.0000    0.0006    0.0004   -0.9175    0.0000   -0.0001    0.0006   -0.0002    0.0004
        9 C     *pz     0.0000    0.0000   -0.0001   -0.0001   -0.0778    0.0000   -0.0001    0.0011    0.0007   -0.0015
       10 C     *d2-    0.0000    0.0000   -0.0024    0.0177    0.0000    0.0000    0.0001    0.0000   -0.1408   -0.0001
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0001
       12 C     *d0    -0.0017    0.0152    0.0000    0.0000    0.0000    0.0004    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0001
       14 C     *d2+    0.0000    0.0000    0.0177    0.0024    0.0000    0.0000    0.0000   -0.0001   -0.0001    0.1408
       15 H1    1s     -0.0041    0.3309    0.6157    0.0833    0.0000   -0.1435   -0.0457   -0.1354   -0.0010    1.3310
       16 H1    *s      0.0044   -0.1383   -0.1622   -0.0220    0.0000   -0.8862   -0.6114   -1.8124    0.0005   -0.5626
       17 H1    *px     0.0023   -0.0272   -0.0139   -0.0019    0.0000    0.0006    0.0009    0.0027    0.0000    0.0086
       18 H1    *py     0.0000    0.0000    0.0019   -0.0142    0.0000    0.0000    0.0122   -0.0041   -0.0796   -0.0001
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0041    0.3309   -0.3800    0.4915    0.0000   -0.1435    0.1401    0.0281   -1.1521   -0.6663
       21 H2    *s      0.0044   -0.1383    0.1001   -0.1295    0.0000   -0.8862    1.8752    0.3768    0.4870    0.2816
       22 H2    *px    -0.0012    0.0136    0.0056    0.0132    0.0000   -0.0003   -0.0008    0.0112    0.0382   -0.0575
       23 H2    *py    -0.0020    0.0235   -0.0131    0.0052    0.0000   -0.0006    0.0037   -0.0058   -0.0135    0.0382
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000   -0.0001
       25 H5    1s     -0.0041    0.3309   -0.2357   -0.5749    0.0000   -0.1435   -0.0944    0.1073    1.1531   -0.6645
       26 H5    *s      0.0044   -0.1383    0.0621    0.1514    0.0000   -0.8862   -1.2639    1.4356   -0.4874    0.2808
       27 H5    *px    -0.0012    0.0136    0.0088   -0.0112    0.0000   -0.0003    0.0074    0.0084   -0.0381   -0.0576
       28 H5    *py     0.0020   -0.0235    0.0112    0.0085    0.0000    0.0006    0.0065    0.0024   -0.0134   -0.0382
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000    0.0000
 
          Orbital       11        12
          Energy        0.4735    0.4880
          Occ. No.      0.0000    0.0000
 
        1 C     1s      0.0000   -0.0722
        2 C     2s      0.0000    0.0015
        3 C     *s      0.0000    0.2661
        4 C     2px    -0.0014    0.0000
        5 C     *px     0.0017   -0.0001
        6 C     2py     0.0006    0.0000
        7 C     *py    -0.0008    0.0000
        8 C     2pz     1.4842    0.0001
        9 C     *pz    -1.7776   -0.0001
       10 C     *d2-    0.0000    0.0000
       11 C     *d1-    0.0000    0.0002
       12 C     *d0     0.0000    0.2680
       13 C     *d1+    0.0000   -0.0005
       14 C     *d2+    0.0000    0.0000
       15 H1    1s      0.0001   -1.1559
       16 H1    *s      0.0000    0.9443
       17 H1    *px     0.0000   -0.1002
       18 H1    *py     0.0000    0.0000
       19 H1    *pz     0.0336   -0.0001
       20 H2    1s      0.0001   -1.1561
       21 H2    *s      0.0000    0.9444
       22 H2    *px     0.0000    0.0501
       23 H2    *py     0.0000    0.0868
       24 H2    *pz     0.0336    0.0000
       25 H5    1s      0.0001   -1.1561
       26 H5    *s      0.0000    0.9443
       27 H5    *px     0.0000    0.0501
       28 H5    *py     0.0000   -0.0868
       29 H5    *pz     0.0336    0.0001
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UKS-DFT orbitals (beta)                                                         
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1844   -0.6411   -0.4060   -0.4060   -0.0599    0.0837    0.1459    0.1460    0.4390    0.4390
          Occ. No.      1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0052   -0.0270    0.0000    0.0000    0.0000    0.0564    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0293    0.7537    0.0000    0.0000    0.0000   -0.3743    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0252   -0.1709    0.0000    0.0000    0.0000   -1.8261    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000   -0.6397    0.0932   -0.0007    0.0000    0.1850    0.5376   -0.0446   -0.3983
        5 C     *px     0.0000    0.0000    0.1567   -0.0228   -0.0002    0.0000    0.3400    0.9881    0.1681    1.5015
        6 C     2py     0.0000    0.0000   -0.0932   -0.6397    0.0003    0.0000    0.5376   -0.1850   -0.3983    0.0446
        7 C     *py     0.0000    0.0000    0.0228    0.1567    0.0001    0.0000    0.9881   -0.3400    1.5015   -0.1681
        8 C     2pz     0.0000    0.0000   -0.0006    0.0004    0.7608    0.0000   -0.0001    0.0006    0.0001   -0.0004
        9 C     *pz     0.0000    0.0000    0.0001   -0.0001    0.2493    0.0000   -0.0001    0.0011   -0.0005    0.0015
       10 C     *d2-    0.0000    0.0000    0.0023    0.0159    0.0000    0.0000   -0.0025    0.0009    0.1389   -0.0155
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001
       12 C     *d0    -0.0023   -0.0128    0.0000    0.0000    0.0000    0.0263    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0001
       14 C     *d2+    0.0000    0.0000   -0.0159    0.0023    0.0000    0.0000    0.0009    0.0025   -0.0155   -0.1389
       15 H1    1s     -0.0041    0.3574   -0.6437    0.0937    0.0000    0.1078   -0.0368   -0.1071   -0.1496   -1.3359
       16 H1    *s      0.0042   -0.1373    0.1540   -0.0224    0.0000    0.9262   -0.6322   -1.8374    0.0661    0.5902
       17 H1    *px     0.0022   -0.0262    0.0145   -0.0021    0.0000   -0.0017    0.0007    0.0019   -0.0012   -0.0109
       18 H1    *py     0.0000    0.0000   -0.0022   -0.0153    0.0000    0.0000    0.0135   -0.0046    0.0831   -0.0093
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0041    0.3574    0.4030    0.5106    0.0000    0.1078    0.1112    0.0216    1.2316    0.5383
       21 H2    *s      0.0042   -0.1373   -0.0964   -0.1221    0.0000    0.9263    1.9073    0.3713   -0.5442   -0.2378
       22 H2    *px    -0.0011    0.0131   -0.0060    0.0141    0.0000    0.0009   -0.0014    0.0123   -0.0340    0.0641
       23 H2    *py    -0.0019    0.0227    0.0139    0.0051    0.0000    0.0015    0.0031   -0.0067    0.0081   -0.0421
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0000    0.0001
       25 H5    1s     -0.0041    0.3574    0.2407   -0.6044    0.0000    0.1078   -0.0743    0.0855   -1.0821    0.7974
       26 H5    *s      0.0042   -0.1373   -0.0576    0.1446    0.0000    0.9262   -1.2752    1.4662    0.4782   -0.3523
       27 H5    *px    -0.0011    0.0131   -0.0098   -0.0118    0.0000    0.0009    0.0086    0.0089    0.0474    0.0550
       28 H5    *py     0.0019   -0.0227   -0.0119    0.0089    0.0000   -0.0015    0.0065    0.0033    0.0172    0.0393
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0000    0.0000
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per centre and basis function type
      ---------------------------------------------------
 
                         C                       H1                      H2                      H5    
                  alpha        beta       alpha        beta       alpha        beta       alpha        beta
      1s         1.0058      1.0052      0.6002      0.6441      0.6002      0.6441      0.6002      0.6441
      2s         0.7858      0.7278      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2px        0.6339      0.6019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2pz        0.9160      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2py        0.6339      0.6019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *s        -0.1594     -0.1640     -0.1634     -0.1610     -0.1634     -0.1610     -0.1634     -0.1610
      *px       -0.1265     -0.1332      0.0095      0.0088      0.0044      0.0044      0.0044      0.0044
      *pz        0.0662      0.0000      0.0059      0.0000      0.0059      0.0000      0.0059      0.0000
      *py       -0.1265     -0.1332      0.0027      0.0029      0.0078      0.0073      0.0078      0.0073
      *d2+       0.0039      0.0036      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1+       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d0       -0.0017      0.0019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1-       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d2-       0.0039      0.0037      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      Total      3.6351      2.5158      0.4550      0.4947      0.4550      0.4948      0.4550      0.4947
      Total            6.1509                  0.9497                  0.9497                  0.9497
 
      Charge          -0.1509                  0.0503                  0.0503                  0.0503
 
      Total electronic charge=    9.000000
 
      Total            charge=    0.000000
 
 
      Molecular orbitals:
         -------------------
 
      Title: Natural orbitals
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1887   -0.4109   -0.4109   -0.6637   -0.1417    0.4763    0.3514    0.3514    1.2710    0.3929
          Occ. No.      2.0000    1.9997    1.9997    1.9987    1.0000    0.0013    0.0003    0.0003    0.0000    0.0000
 
        1 C     1s      1.0057    0.0000    0.0000    0.0073    0.0000    0.0988    0.0000    0.0000   -0.9440   -0.0058
        2 C     2s      0.0176    0.0000    0.0000   -0.7800    0.0000    1.0026    0.0000    0.0000   -4.0623    0.1247
        3 C     *s     -0.0239    0.0000    0.0000    0.1684    0.0000    0.1169    0.0000    0.0000    5.6846    1.7100
        4 C     2px     0.0000    0.6568   -0.0744    0.0000    0.0009    0.0000   -0.1499   -1.2333    0.0000    0.0000
        5 C     *px     0.0000   -0.1536    0.0174    0.0000    0.0001    0.0000   -0.0394   -0.3239    0.0000    0.0000
        6 C     2py     0.0000    0.0744    0.6568    0.0000   -0.0004    0.0000   -1.2333    0.1499   -0.0001    0.0000
        7 C     *py     0.0000   -0.0174   -0.1536    0.0000    0.0000    0.0000   -0.3239    0.0394    0.0000    0.0000
        8 C     2pz     0.0000    0.0006   -0.0004    0.0000   -0.9175    0.0000    0.0004   -0.0013    0.0000    0.0000
        9 C     *pz     0.0000   -0.0001    0.0001    0.0000   -0.0778    0.0000    0.0001   -0.0003    0.0000    0.0000
       10 C     *d2-    0.0000   -0.0019   -0.0169    0.0000    0.0000    0.0000    0.0762   -0.0093    0.0000    0.0000
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0004    0.0001    0.0000   -0.0002   -0.0001
       12 C     *d0    -0.0021    0.0000    0.0000   -0.0012    0.0000    0.5476    0.0000    0.0000   -0.2184   -0.1211
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0009    0.0000   -0.0001    0.0004    0.0002
       14 C     *d2+    0.0000    0.0169   -0.0019    0.0000    0.0000    0.0000   -0.0093   -0.0762    0.0000    0.0000
       15 H1    1s     -0.0101    0.6319   -0.0716   -0.3441    0.0000   -0.5180    0.1518    1.2490   -0.2567    0.6902
       16 H1    *s      0.0067   -0.1586    0.0180    0.1378    0.0000   -0.0206    0.0419    0.3446   -0.5997   -1.4266
       17 H1    *px     0.0027   -0.0142    0.0016    0.0266    0.0000   -0.0197   -0.0032   -0.0264   -0.3679    0.2481
       18 H1    *py     0.0000    0.0017    0.0148    0.0000    0.0000    0.0000    0.0489   -0.0060    0.0000    0.0000
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000   -0.0004    0.0002
       20 H2    1s     -0.0101   -0.3779   -0.5115   -0.3441    0.0000   -0.5180   -1.1575   -0.4930   -0.2567    0.6903
       21 H2    *s      0.0067    0.0949    0.1284    0.1378    0.0000   -0.0207   -0.3195   -0.1361   -0.5997   -1.4267
       22 H2    *px    -0.0014    0.0061   -0.0134   -0.0133    0.0000    0.0099   -0.0290    0.0341    0.1839   -0.1240
       23 H2    *py    -0.0024   -0.0134   -0.0055   -0.0231    0.0000    0.0171   -0.0115   -0.0317    0.3186   -0.2148
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0001    0.0000    0.0000
       25 H5    1s     -0.0101   -0.2540    0.5830   -0.3441    0.0000   -0.5180    1.0058   -0.7560   -0.2567    0.6902
       26 H5    *s      0.0067    0.0638   -0.1464    0.1378    0.0000   -0.0206    0.2775   -0.2086   -0.5997   -1.4266
       27 H5    *px    -0.0014    0.0090    0.0117   -0.0133    0.0000    0.0099    0.0363    0.0261    0.1839   -0.1240
       28 H5    *py     0.0024    0.0118   -0.0084    0.0231    0.0000   -0.0171   -0.0036    0.0335   -0.3186    0.2148
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0003   -0.0002
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy        0.5770    0.5993    1.4224    1.5052    2.0205    1.9364    0.9806    0.9806    1.3547    1.5940
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0000    0.0000    0.0000    0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
        3 C     *s      0.0000   -0.0001    0.0000    0.0000    0.0000    0.0002    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.3290    1.1216   -0.1212    0.5933    0.0002   -1.3969   -0.0001    0.0000    0.0000    0.0003
        5 C     *px    -0.6433   -2.1937    0.1876   -0.7814    0.0062   -0.6468   -0.0001    0.0000    0.0000    0.0004
        6 C     2py     0.9985   -0.3478   -0.3942   -0.0094   -1.5685   -0.0013    0.0000    0.0001    0.0000   -0.0001
        7 C     *py    -2.0042    0.7115    0.9873    0.0550   -0.3140    0.0008    0.0000    0.0001    0.0000   -0.0002
        8 C     2pz    -0.0001    0.0012    0.0001    0.0006    0.0007   -0.0014    0.0000    0.0000    0.0000   -0.2640
        9 C     *pz     0.0002   -0.0024   -0.0002   -0.0008    0.0001   -0.0006    0.0000    0.0000    0.0000   -0.4066
       10 C     *d2-   -0.0238   -0.0189   -0.6398   -0.0842    0.4552   -0.0007   -0.0001   -0.0007    0.0000   -0.0001
       11 C     *d1-    0.0000    0.0000   -0.0006   -0.0003    0.0006   -0.0002   -0.1402    0.6306    0.0000    0.0001
       12 C     *d0     0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0010   -0.0007    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0003   -0.0005   -0.0002   -0.0004   -0.6306   -0.1402    0.0000    0.0002
       14 C     *d2+    0.0145   -0.0187    0.0721   -0.5448   -0.0011   -0.5371    0.0006   -0.0001    0.0000    0.0001
       15 H1    1s     -0.3845   -1.0722   -0.0433    0.6239    0.0047    1.1213    0.0001    0.0000   -0.0001   -0.0001
       16 H1    *s      0.9059    2.7741   -0.0427   -0.4641   -0.0136    0.7130    0.0000    0.0000    0.0000    0.0000
       17 H1    *px     0.0130    0.0941   -0.0792    0.5800    0.0039   -1.0179    0.0003    0.0001    0.0000   -0.0006
       18 H1    *py    -0.0362   -0.0015   -0.3791   -0.0534    0.5218    0.0018   -0.0002   -0.0001   -0.5939    0.0003
       19 H1    *pz     0.0000    0.0001    0.0001    0.0006   -0.0002   -0.0011   -0.3889   -0.0865    0.0003    0.6679
       20 H2    1s      1.2139    0.2513    0.6296   -0.2006   -0.8749   -0.5614   -0.0001    0.0001    0.0000    0.0001
       21 H2    *s     -2.9050   -0.6128   -0.0772    0.1410   -0.5721   -0.3555    0.0000    0.0000    0.0000    0.0000
       22 H2    *px     0.0202   -0.0001   -0.0532    0.3635   -0.7070    0.1975   -0.0003    0.0003   -0.5143   -0.0006
       23 H2    *py     0.0258    0.0299   -0.4088    0.0785   -0.7048   -0.7020    0.0001   -0.0001    0.2969    0.0003
       24 H2    *pz     0.0000    0.0000    0.0001    0.0003   -0.0003    0.0005    0.2693   -0.2936   -0.0006    0.6681
       25 H5    1s     -0.8295    0.8209   -0.5862   -0.4234    0.8702   -0.5603    0.0000   -0.0001    0.0000    0.0000
       26 H5    *s      1.9991   -2.1612    0.1199    0.3231    0.5857   -0.3574    0.0000    0.0000    0.0000    0.0000
       27 H5    *px    -0.0371    0.0198   -0.0405    0.3575    0.7107    0.1992   -0.0001   -0.0004    0.5143   -0.0006
       28 H5    *py     0.0011   -0.0674   -0.3715   -0.1749   -0.7071    0.7026    0.0001    0.0002    0.2970    0.0003
       29 H5    *pz     0.0000    0.0000    0.0001    0.0004    0.0009   -0.0001    0.1196    0.3800    0.0004    0.6680
 
          Orbital       21        22        23
          Energy        1.8568    2.3593    1.8535
          Occ. No.      0.0000    0.0000    0.0000
 
        1 C     1s      0.0000    0.0000    0.0000
        2 C     2s      0.0000    0.0001    0.0000
        3 C     *s      0.0000    0.0001    0.0000
        4 C     2px     0.0005    0.0060   -0.0002
        5 C     *px    -0.0003   -0.0042   -0.0001
        6 C     2py    -0.0831   -1.0292    0.0002
        7 C     *py     0.0133    0.1671    0.0000
        8 C     2pz     0.0000    0.0004    0.0000
        9 C     *pz     0.0000   -0.0001   -0.0001
       10 C     *d2-    0.1354    1.6673   -0.0007
       11 C     *d1-   -1.0025    0.0824   -0.1076
       12 C     *d0     0.0009   -0.0001   -0.0016
       13 C     *d1+    0.1071   -0.0096   -1.0059
       14 C     *d2+    0.0012    0.0099    0.0009
       15 H1    1s     -0.0010   -0.0122    0.0003
       16 H1    *s      0.0008    0.0097    0.0000
       17 H1    *px     0.0004    0.0032   -0.0010
       18 H1    *py    -0.0717   -0.8909    0.0006
       19 H1    *pz    -0.0953    0.0083    0.8956
       20 H2    1s     -0.1280   -1.5868    0.0001
       21 H2    *s      0.0519    0.6448   -0.0001
       22 H2    *px     0.0054    0.0598    0.0005
       23 H2    *py    -0.0646   -0.7967   -0.0002
       24 H2    *pz    -0.7252    0.0588   -0.5306
       25 H5    1s      0.1290    1.5986   -0.0005
       26 H5    *s     -0.0527   -0.6544    0.0001
       27 H5    *px    -0.0047   -0.0500    0.0004
       28 H5    *py    -0.0637   -0.7946    0.0001
       29 H5    *pz     0.8209   -0.0659   -0.3647
 
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=   -0.0020    0.0000    1.4825
                    XX=   -7.1220              XY=    0.0000              XZ=    0.0015              YY=   -7.1221
                    YZ=   -0.0007              ZZ=   -8.7009
      In traceless form (Debye*Ang)
                    XX=    0.7895              XY=    0.0000              XZ=    0.0023              YY=    0.7894
                    YZ=   -0.0010              ZZ=   -1.5789
--- Stop Module:  scf at Fri Oct  7 14:29:44 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:29:45 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:29:45 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : a  
           Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I                                              
 
 Basis Label        Type   Center Phase
   1   C            x         1     1
   2   C            y         1     1
   3   C            z         1     1
   4   H1           x         2     1
   5   H1           y         2     1
   6   H1           z         2     1
   7   H2           x         3     1
   8   H2           y         3     1
   9   H2           z         3     1
  10   H5           x         4     1
  11   H5           y         4     1
  12   H5           z         4     1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 Rotational correction to the DFT gradient is turned off due to close-to-degener
 acy problems!
 
 DFT contribution computed for a moving grid.
 
 Conventional ERI gradients!
 
 Wavefunction type: KS-DFT  
 Functional type:   B3LYP           
 
 A total of 709344. entities were prescreened and 692076. were kept.
 
 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************
 
                Irreducible representation: a  
 
                C          x                 0.5890614E-05
                C          y                -0.5639679E-05
                C          z                -0.8774692E-06
                H1         x                -0.2028931E-04
                H1         y                 0.2529149E-05
                H1         z                 0.2747755E-06
                H2         x                 0.7091834E-05
                H2         y                 0.1977653E-04
                H2         z                 0.2926309E-06
                H5         x                 0.7306857E-05
                H5         y                -0.1666600E-04
                H5         z                 0.3100628E-06
 
--- Stop Module:  alaska at Fri Oct  7 14:29:47 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:29:47 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:29:48 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                            2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 Line search is performed
 
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Max number of points in Hessian update:  5
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         3
 Angles                    :         3
 Torsions                  :         0
 Out-of-plane angles       :         1
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1    -39.83906386  0.00000000 0.000035 0.000034 nrc004   0.000071  nrc004      -39.83906387 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.4255E-04  0.1200E-02     Yes   + 0.1586E-04  0.3000E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.5749E-04  0.1800E-02     Yes   + 0.3409E-04  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Geometry is converged in   1 iterations to a Minimum Structure
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the final structure
********************************************************************************
 
  NOTE: on convergence the final predicted structure will be printed here.
  This is not identical to the structure printed in the head of the output.
 
 *********************************************************
 * Nuclear coordinates of the final structure / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.003859        0.000009        2.801521
  H1               2.056856       -0.000016        2.803548
  H2              -1.034214       -1.784637        2.801321
  H5              -1.034210        1.784645        2.799763
 
 
 *********************************************************
 * Nuclear coordinates of the final structure / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C               -0.002042        0.000005        1.482501
  H1               1.088441       -0.000009        1.483574
  H2              -0.547283       -0.944389        1.482395
  H5              -0.547280        0.944394        1.481571
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       2.060716        0.000000
    3 H2       2.060727        3.569257        0.000000
    4 H5       2.060717        3.569275        3.569283        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       1.090484        0.000000
    3 H2       1.090490        1.888769        0.000000
    4 H5       1.090484        1.888779        1.888783        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 C        3 H2       120.00
                      2 H1       1 C        4 H5       120.00
                      3 H2       1 C        4 H5       120.00
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0000
 
--- Stop Module:  slapaf at Fri Oct  7 14:29:48 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: last_energy at Fri Oct  7 14:29:49 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Last_Energy with 2000 MB of memory
                                              at 14:29:49 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:29:49 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
    Geometry read from RUNFILE
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
 Title:
                                          CH3 radical                                   
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 
 
 
                    Character Table for C1 
 
                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
 
      Basis set label:C.CC-PVDZ.......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
      Basis set label:H.CC-PVDZ.......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
         p       1       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C               -0.003859       0.000009       2.801521             -0.002042       0.000005       1.482501
        2      H1               2.056856      -0.000016       2.803548              1.088441      -0.000009       1.483574
        3      H2              -1.034214      -1.784637       2.801321             -0.547283      -0.944389       1.482395
        4      H5              -1.034210       1.784645       2.799763             -0.547280       0.944394       1.481571
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       2.060716        0.000000
    3 H2       2.060727        3.569257        0.000000
    4 H5       2.060717        3.569275        3.569283        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 H1            3 H2            4 H5    
    1 C        0.000000
    2 H1       1.090484        0.000000
    3 H2       1.090490        1.888769        0.000000
    4 H5       1.090484        1.888779        1.888783        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 C        3 H2       120.00
                      2 H1       1 C        4 H5       120.00
                      3 H2       1 C        4 H5       120.00
 
 
            Nuclear Potential Energy              9.57531916 au
 
 
      Basis set specifications :
      Symmetry species         a  
      Basis functions           29
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:29:50 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    CH3 radical                               
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:29:49 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C         -0.00204   0.00000   1.48250
       2   H1         1.08844  -0.00001   1.48357
       3   H2        -0.54728  -0.94439   1.48240
       4   H5        -0.54728   0.94439   1.48157
      --------------------------------------------
      Nuclear repulsion energy =    9.575319
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals alpha        5
      Occupied orbitals beta         4
      Secondary orbitals alpha      24
      Secondary orbitals beta       25
      Deleted orbitals               0
      Total number of orbitals      29
      Number of basis functions     29
 
      Molecular charge                           0.000
 
 
      The same grid will be used for all iterations.
 
      SCF Algorithm: Conventional USCF
      D(i)-D(i-1) density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.00E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: UHFORB
 
      Detected old SCF orbitals                                                       
 
 
Convergence information
                               UHF B3LYP      iterations: Energy and convergence statistics
 
Iter     Tot. B3LYP     One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -39.83906367    -76.71837371     27.30399087  0.00E+00   0.56E-05   0.63E-05    0.53E+01   0.31E+02   NoneDa    0.
   2    -39.83906367    -76.71829544     27.30391260 -0.20E-09   0.49E-05   0.34E-05    0.15E-03   0.40E-04   Damp      0.
 
       Convergence after  2 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total KS-DFT energy                             -39.8390636727
      One-electron energy                             -76.7182954389
      Two-electron energy                              27.3039126041
      Nuclear repulsion energy                          9.5753191621
      Kinetic energy (interpolated)                    39.4580270394
      Virial theorem                                    1.0096567584
      Total spin, S(S+1)                                0.7537017009
      Total spin, S                                     0.5018491408
      Max non-diagonal density matrix element           0.0000048720
      Max non-diagonal Fock matrix element              0.0000034261
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UKS-DFT orbitals (alpha)                                                        
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1987   -0.6819   -0.4161   -0.4161   -0.2297    0.0731    0.1418    0.1418    0.4360    0.4360
          Occ. No.      1.0000    1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0058   -0.0228    0.0000    0.0000    0.0000   -0.0448    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0332    0.8050    0.0000    0.0000    0.0000    0.4082    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0285   -0.1648    0.0000    0.0000    0.0000    1.7454    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000    0.3957   -0.5473    0.0009    0.0000    0.2914    0.4960    0.3251    0.2807
        5 C     *px     0.0000    0.0000   -0.0884    0.1222    0.0001    0.0000    0.5195    0.8843   -1.1718   -1.0118
        6 C     2py     0.0000    0.0000   -0.5473   -0.3957   -0.0004    0.0000    0.4960   -0.2914    0.2807   -0.3251
        7 C     *py     0.0000    0.0000    0.1222    0.0884    0.0000    0.0000    0.8843   -0.5195   -1.0118    1.1718
        8 C     2pz     0.0000    0.0000    0.0006   -0.0004   -0.9175    0.0000    0.0001    0.0006    0.0002    0.0004
        9 C     *pz     0.0000    0.0000   -0.0001    0.0001   -0.0778    0.0000    0.0001    0.0011   -0.0007   -0.0015
       10 C     *d2-    0.0000    0.0000    0.0145    0.0105    0.0000    0.0000    0.0001    0.0000   -0.0920    0.1066
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001
       12 C     *d0    -0.0017    0.0152    0.0000    0.0000    0.0000    0.0004    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000
       14 C     *d2+    0.0000    0.0000    0.0105   -0.0145    0.0000    0.0000    0.0000   -0.0001    0.1066    0.0920
       15 H1    1s     -0.0041    0.3308    0.3640   -0.5035    0.0000   -0.1435   -0.0724   -0.1232    1.0074    0.8698
       16 H1    *s      0.0044   -0.1383   -0.0959    0.1326    0.0000   -0.8861   -0.9688   -1.6491   -0.4259   -0.3677
       17 H1    *px     0.0023   -0.0272   -0.0082    0.0114    0.0000    0.0006    0.0015    0.0025    0.0065    0.0056
       18 H1    *py     0.0000    0.0000   -0.0116   -0.0084    0.0000    0.0000    0.0111   -0.0065   -0.0520    0.0602
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0041    0.3308    0.2540    0.5670    0.0000   -0.1435    0.1429   -0.0011   -1.2570    0.4374
       21 H2    *s      0.0044   -0.1383   -0.0669   -0.1494    0.0000   -0.8862    1.9125   -0.0145    0.5314   -0.1849
       22 H2    *px    -0.0012    0.0136    0.0142    0.0013    0.0000   -0.0003    0.0015    0.0111   -0.0186   -0.0665
       23 H2    *py    -0.0020    0.0235   -0.0016    0.0140    0.0000   -0.0006    0.0025   -0.0064    0.0201    0.0351
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000   -0.0001
       25 H5    1s     -0.0041    0.3308   -0.6180   -0.0635    0.0000   -0.1435   -0.0705    0.1243    0.2496   -1.3074
       26 H5    *s      0.0044   -0.1383    0.1628    0.0167    0.0000   -0.8861   -0.9438    1.6636   -0.1055    0.5527
       27 H5    *px    -0.0012    0.0136   -0.0057   -0.0131    0.0000   -0.0003    0.0090    0.0067   -0.0685   -0.0087
       28 H5    *py     0.0020   -0.0235    0.0128   -0.0059    0.0000    0.0006    0.0068    0.0010   -0.0377   -0.0147
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000   -0.0195    0.0000    0.0000    0.0000    0.0000    0.0000
 
          Orbital       11        12
          Energy        0.4735    0.4880
          Occ. No.      0.0000    0.0000
 
        1 C     1s      0.0000   -0.0722
        2 C     2s      0.0000    0.0015
        3 C     *s      0.0000    0.2660
        4 C     2px    -0.0014    0.0000
        5 C     *px     0.0017    0.0001
        6 C     2py     0.0006    0.0000
        7 C     *py    -0.0008   -0.0001
        8 C     2pz     1.4842    0.0001
        9 C     *pz    -1.7776   -0.0001
       10 C     *d2-    0.0000    0.0000
       11 C     *d1-    0.0000    0.0002
       12 C     *d0     0.0000    0.2679
       13 C     *d1+    0.0000   -0.0005
       14 C     *d2+    0.0000    0.0000
       15 H1    1s      0.0001   -1.1561
       16 H1    *s      0.0000    0.9444
       17 H1    *px     0.0000   -0.1002
       18 H1    *py     0.0000    0.0000
       19 H1    *pz     0.0336   -0.0001
       20 H2    1s      0.0001   -1.1561
       21 H2    *s      0.0000    0.9444
       22 H2    *px     0.0000    0.0501
       23 H2    *py     0.0000    0.0868
       24 H2    *pz     0.0336    0.0000
       25 H5    1s      0.0001   -1.1560
       26 H5    *s      0.0000    0.9444
       27 H5    *px     0.0000    0.0501
       28 H5    *py     0.0000   -0.0868
       29 H5    *pz     0.0336    0.0001
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: UKS-DFT orbitals (beta)                                                         
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1845   -0.6411   -0.4060   -0.4060   -0.0599    0.0837    0.1459    0.1459    0.4390    0.4390
          Occ. No.      1.0000    1.0000    1.0000    1.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      1.0052   -0.0270    0.0000    0.0000    0.0000    0.0564    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0293    0.7537    0.0000    0.0000    0.0000   -0.3743    0.0000    0.0000    0.0000    0.0000
        3 C     *s     -0.0252   -0.1709    0.0000    0.0000    0.0000   -1.8261    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000    0.3688    0.5309   -0.0007    0.0000    0.3278    0.4645   -0.2260   -0.3310
        5 C     *px     0.0000    0.0000   -0.0904   -0.1301   -0.0002    0.0000    0.6026    0.8537    0.8519    1.2476
        6 C     2py     0.0000    0.0000   -0.5309    0.3688    0.0003    0.0000    0.4645   -0.3278   -0.3310    0.2260
        7 C     *py     0.0000    0.0000    0.1301   -0.0904    0.0001    0.0000    0.8537   -0.6026    1.2476   -0.8520
        8 C     2pz     0.0000    0.0000    0.0006    0.0004    0.7608    0.0000    0.0001    0.0006   -0.0001   -0.0004
        9 C     *pz     0.0000    0.0000   -0.0001   -0.0001    0.2493    0.0000    0.0002    0.0011    0.0003    0.0016
       10 C     *d2-    0.0000    0.0000    0.0132   -0.0092    0.0000    0.0000   -0.0022    0.0016    0.1154   -0.0788
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001
       12 C     *d0    -0.0023   -0.0128    0.0000    0.0000    0.0000    0.0263    0.0000    0.0000    0.0000    0.0000
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001   -0.0001
       14 C     *d2+    0.0000    0.0000    0.0092    0.0132    0.0000    0.0000    0.0016    0.0022   -0.0788   -0.1154
       15 H1    1s     -0.0041    0.3574    0.3711    0.5343    0.0000    0.1078   -0.0653   -0.0925   -0.7580   -1.1100
       16 H1    *s      0.0042   -0.1373   -0.0888   -0.1278    0.0000    0.9262   -1.1205   -1.5875    0.3350    0.4905
       17 H1    *px     0.0022   -0.0262   -0.0083   -0.0120    0.0000   -0.0017    0.0012    0.0017   -0.0062   -0.0090
       18 H1    *py     0.0000    0.0000   -0.0127    0.0088    0.0000    0.0000    0.0116   -0.0082    0.0690   -0.0471
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0000    0.0000
       20 H2    1s     -0.0041    0.3574    0.2771   -0.5885    0.0000    0.1078    0.1128   -0.0103    1.3403   -0.1014
       21 H2    *s      0.0042   -0.1373   -0.0663    0.1408    0.0000    0.9262    1.9350   -0.1766   -0.5923    0.0448
       22 H2    *px    -0.0011    0.0131    0.0153   -0.0009    0.0000    0.0009    0.0021    0.0122    0.0000    0.0726
       23 H2    *py    -0.0019    0.0227   -0.0016   -0.0148    0.0000    0.0015    0.0011   -0.0073   -0.0126   -0.0410
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0000    0.0001
       25 H5    1s     -0.0041    0.3574   -0.6482    0.0543    0.0000    0.1078   -0.0475    0.1028   -0.5824    1.2115
       26 H5    *s      0.0042   -0.1373    0.1551   -0.0130    0.0000    0.9262   -0.8146    1.7641    0.2574   -0.5354
       27 H5    *px    -0.0011    0.0131   -0.0062    0.0140    0.0000    0.0009    0.0108    0.0061    0.0676    0.0264
       28 H5    *py     0.0019   -0.0227    0.0133    0.0067    0.0000   -0.0015    0.0072    0.0014    0.0336    0.0267
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000    0.0257    0.0000    0.0000    0.0000    0.0001    0.0000
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per centre and basis function type
      ---------------------------------------------------
 
                         C                       H1                      H2                      H5    
                  alpha        beta       alpha        beta       alpha        beta       alpha        beta
      1s         1.0058      1.0052      0.6002      0.6441      0.6002      0.6441      0.6002      0.6441
      2s         0.7858      0.7278      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2px        0.6339      0.6019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2pz        0.9160      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      2py        0.6339      0.6019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *s        -0.1594     -0.1640     -0.1634     -0.1610     -0.1634     -0.1610     -0.1634     -0.1610
      *px       -0.1265     -0.1332      0.0095      0.0088      0.0044      0.0044      0.0044      0.0044
      *pz        0.0662      0.0000      0.0059      0.0000      0.0059      0.0000      0.0059      0.0000
      *py       -0.1265     -0.1332      0.0027      0.0029      0.0078      0.0073      0.0078      0.0073
      *d2+       0.0039      0.0036      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1+       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d0       -0.0017      0.0019      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d1-       0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      *d2-       0.0039      0.0036      0.0000      0.0000      0.0000      0.0000      0.0000      0.0000
      Total      3.6351      2.5158      0.4550      0.4947      0.4550      0.4947      0.4550      0.4947
      Total            6.1509                  0.9497                  0.9497                  0.9497
 
      Charge          -0.1509                  0.0503                  0.0503                  0.0503
 
      Total electronic charge=    9.000000
 
      Total            charge=    0.000000
 
 
      Molecular orbitals:
         -------------------
 
      Title: Natural orbitals
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -10.1887   -0.4109   -0.4109   -0.6637   -0.1417    0.4762    0.3513    0.3514    1.2698    0.3306
          Occ. No.      2.0000    1.9997    1.9997    1.9987    1.0000    0.0013    0.0003    0.0003    0.0000    0.0000
 
        1 C     1s     -1.0057    0.0000    0.0000    0.0073    0.0000   -0.0988    0.0000    0.0000    0.9472   -0.1335
        2 C     2s     -0.0176    0.0000    0.0000   -0.7800    0.0000   -1.0026    0.0000    0.0000    4.0816   -0.8997
        3 C     *s      0.0239    0.0000    0.0000    0.1684    0.0000   -0.1169    0.0000    0.0000   -5.6958   -0.5852
        4 C     2px     0.0000   -0.3934   -0.5311    0.0000   -0.0009    0.0000   -0.8081   -0.9437    0.0000    0.0000
        5 C     *px     0.0000    0.0920    0.1242    0.0000   -0.0001    0.0000   -0.2121   -0.2477    0.0000    0.0000
        6 C     2py     0.0000    0.5311   -0.3934    0.0000    0.0004    0.0000   -0.9437    0.8082   -0.0001    0.0000
        7 C     *py     0.0000   -0.1242    0.0920    0.0000    0.0000    0.0000   -0.2477    0.2120    0.0001    0.0000
        8 C     2pz     0.0000   -0.0006   -0.0003    0.0000    0.9175    0.0000   -0.0004   -0.0013    0.0000    0.0000
        9 C     *pz     0.0000    0.0001    0.0001    0.0000    0.0778    0.0000   -0.0001   -0.0003    0.0000    0.0000
       10 C     *d2-    0.0000   -0.0136    0.0101    0.0000    0.0000    0.0000    0.0583   -0.0499    0.0000    0.0000
       11 C     *d1-    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0004    0.0000   -0.0001    0.0002    0.0003
       12 C     *d0     0.0021    0.0000    0.0000   -0.0012    0.0000   -0.5476    0.0000    0.0000    0.2105    0.4283
       13 C     *d1+    0.0000    0.0000    0.0000    0.0000    0.0000    0.0009   -0.0001    0.0000   -0.0004   -0.0007
       14 C     *d2+    0.0000   -0.0101   -0.0136    0.0000    0.0000    0.0000   -0.0499   -0.0583    0.0000    0.0000
       15 H1    1s      0.0101   -0.3786   -0.5110   -0.3441    0.0000    0.5180    0.8183    0.9555    0.2565   -0.3694
       16 H1    *s     -0.0067    0.0950    0.1283    0.1378    0.0000    0.0206    0.2259    0.2638    0.5950    1.0397
       17 H1    *px    -0.0027    0.0085    0.0115    0.0266    0.0000    0.0197   -0.0173   -0.0202    0.3673   -0.1286
       18 H1    *py     0.0000    0.0120   -0.0089    0.0000    0.0000    0.0000    0.0374   -0.0321    0.0000    0.0000
       19 H1    *pz     0.0000    0.0000    0.0000    0.0000    0.0195    0.0000    0.0000    0.0000    0.0004   -0.0001
       20 H2    1s      0.0101   -0.2533    0.5833   -0.3441    0.0000    0.5180   -1.2366    0.2309    0.2564   -0.3694
       21 H2    *s     -0.0067    0.0636   -0.1464    0.1378    0.0000    0.0207   -0.3414    0.0637    0.5950    1.0396
       22 H2    *px     0.0014   -0.0147    0.0014   -0.0133    0.0000   -0.0099   -0.0052    0.0444   -0.1836    0.0643
       23 H2    *py     0.0024    0.0019    0.0144   -0.0231    0.0000   -0.0171   -0.0272   -0.0200   -0.3181    0.1114
       24 H2    *pz     0.0000    0.0000    0.0000    0.0000    0.0195    0.0000    0.0000    0.0000    0.0000    0.0000
       25 H5    1s      0.0101    0.6318   -0.0724   -0.3441    0.0000    0.5180    0.4183   -1.1864    0.2565   -0.3694
       26 H5    *s     -0.0067   -0.1586    0.0182    0.1378    0.0000    0.0206    0.1155   -0.3275    0.5950    1.0397
       27 H5    *px     0.0014    0.0056   -0.0137   -0.0133    0.0000   -0.0099    0.0447    0.0017   -0.1836    0.0643
       28 H5    *py    -0.0024   -0.0132   -0.0060    0.0231    0.0000    0.0171    0.0156    0.0299    0.3181   -0.1114
       29 H5    *pz     0.0000    0.0000    0.0000    0.0000    0.0195    0.0000    0.0000    0.0000   -0.0003    0.0001
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy        0.4745    0.4933    0.5918    0.6111    0.5078    1.1710    1.5619    0.9806    1.5301    0.9806
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      0.0000    0.0000    0.0000    0.0000    0.0000   -0.3094    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.0000    0.0000    0.0000    0.0000    0.0000   -1.7207    0.0000    0.0000    0.0000    0.0000
        3 C     *s      0.0000   -0.0001   -0.0001    0.0000   -0.0001    2.0674    0.0000    0.0000    0.0000    0.0000
        4 C     2px    -0.1129    0.2378    0.9129    0.9563   -0.0014    0.0000    0.3528    0.0000    0.3500    0.0000
        5 C     *px     0.1291   -0.5672   -1.7086   -1.8456    0.0017    0.0000    1.2672    0.0002    1.4620    0.0001
        6 C     2py    -0.2970    0.6167    0.7410   -0.8966    0.0006    0.0000    0.3756    0.0000   -0.2705    0.0000
        7 C     *py     0.4430   -1.1047   -1.4825    1.7382   -0.0008    0.0000    1.4550   -0.0001   -1.3038    0.0000
        8 C     2pz     0.0000    0.0000    0.0006    0.0013    1.4842    0.0000    0.0002    0.0000    0.0005    0.0000
        9 C     *pz    -0.0001   -0.0001   -0.0010   -0.0026   -1.7776    0.0000    0.0006    0.0000    0.0020    0.0000
       10 C     *d2-    0.0181   -0.0844   -0.1339    0.1530    0.0000    0.0000   -0.8106   -0.0006    0.6935    0.0000
       11 C     *d1-    0.0000   -0.0001   -0.0001    0.0002    0.0000    0.0006   -0.0005    0.5745    0.0010    0.2953
       12 C     *d0     0.0000    0.0000    0.0000    0.0000    0.0000    0.7769    0.0000   -0.0009    0.0000    0.0008
       13 C     *d1+    0.0000    0.0001    0.0002    0.0001    0.0000   -0.0013    0.0010   -0.2953    0.0005    0.5745
       14 C     *d2+    0.0061    0.0695    0.1344    0.1574    0.0000    0.0000    0.7201    0.0001    0.8013   -0.0006
       15 H1    1s      0.9737    1.1371   -0.7276   -0.1439    0.0000    1.1581   -1.1892   -0.0001   -1.3175   -0.0001
       16 H1    *s     -1.4066   -1.2563    1.9202    1.1913    0.0000   -1.1450   -0.3537   -0.0001   -0.4112    0.0000
       17 H1    *px    -0.0065   -0.0008    0.0197    0.0180    0.0000    0.0902    0.4152    0.0002    0.4365   -0.0003
       18 H1    *py     0.0320   -0.0710   -0.0875    0.1058    0.0000    0.0000   -0.3277   -0.0001    0.2984    0.0001
       19 H1    *pz     0.0000    0.0000    0.0001    0.0000    0.0336    0.0001    0.0006   -0.1822    0.0003    0.3543
       20 H2    1s     -1.6612    0.2136    0.0093    0.0745    0.0000    1.1581    1.7462    0.0000   -0.3239    0.0001
       21 H2    *s      2.5172   -0.9546   -1.1671    0.2083    0.0000   -1.1450    0.5392    0.0000   -0.1146    0.0000
       22 H2    *px    -0.0135    0.0148   -0.0311   -0.1326    0.0000   -0.0451    0.2289    0.0002   -0.4245    0.0003
       23 H2    *py    -0.0095    0.0086    0.0400    0.0697    0.0000   -0.0781    0.5640   -0.0001    0.1391   -0.0001
       24 H2    *pz     0.0000    0.0000   -0.0001   -0.0002    0.0336    0.0000   -0.0001   -0.2158   -0.0004   -0.3349
       25 H5    1s      0.6874   -1.3506    0.7183    0.0693    0.0000    1.1581   -0.5569    0.0001    1.6414    0.0000
       26 H5    *s     -1.1106    2.2110   -0.7531   -1.3996    0.0000   -1.1451   -0.1855    0.0001    0.5258    0.0000
       27 H5    *px     0.0259   -0.0619   -0.1161   -0.0260    0.0000   -0.0451   -0.4501   -0.0004    0.1440    0.0000
       28 H5    *py     0.0052   -0.0177   -0.0676   -0.0427    0.0000    0.0781   -0.0432    0.0001   -0.5268    0.0000
       29 H5    *pz     0.0000    0.0000   -0.0001    0.0000    0.0336   -0.0001   -0.0004    0.3979    0.0003   -0.0194
 
          Orbital       21        22        23        24        25        26        27        28        29
          Energy        2.1694    1.3547    2.1108    2.0724    1.6015    1.8535    1.8535    2.2044    2.1969
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s      0.0828    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
        2 C     2s      0.7229    0.0000    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
        3 C     *s      3.1131    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
        4 C     2px     0.0000    0.0000   -0.5849   -1.6433    0.0000    0.0002   -0.0002    0.2422    0.1072
        5 C     *px     0.0000    0.0000    0.1688    0.6290   -0.0003    0.0000    0.0001   -0.2939   -0.1457
        6 C     2py     0.0000    0.0000    1.6637   -0.5648    0.0004    0.0001    0.0001    0.1207   -0.1988
        7 C     *py     0.0000    0.0000   -0.5763    0.2331    0.0001    0.0000    0.0001   -0.1519    0.2769
        8 C     2pz     0.0000    0.0000   -0.0013   -0.0013    0.3821    0.0000    0.0000    0.0003    0.0002
        9 C     *pz     0.0000    0.0000    0.0004    0.0006    0.2674    0.0000    0.0000   -0.0002   -0.0003
       10 C     *d2-    0.0000    0.0000   -0.5653    0.1611    0.0000   -0.0001   -0.0007   -0.6425    1.2206
       11 C     *d1-   -0.0007    0.0000   -0.0007    0.0000    0.0000    0.5983    0.8157    0.0002    0.0012
       12 C     *d0    -0.9408    0.0000    0.0000    0.0000    0.0000    0.0009   -0.0016    0.0000    0.0000
       13 C     *d1+    0.0016    0.0000    0.0000   -0.0005    0.0000    0.8157   -0.5983    0.0013    0.0001
       14 C     *d2+    0.0000    0.0000   -0.2148   -0.4996   -0.0002   -0.0008   -0.0001    1.2341    0.6387
       15 H1    1s     -1.6499    0.0000    0.3872    0.9482    0.0000   -0.0003    0.0004   -1.0757   -0.5508
       16 H1    *s      0.0714    0.0000   -0.0005   -0.0185   -0.0002    0.0001   -0.0002    0.8433    0.4401
       17 H1    *px     0.9372    0.0000   -0.4352   -1.2062    0.0009    0.0008   -0.0007    0.1372    0.0575
       18 H1    *py     0.0000   -0.5939    0.2676   -0.0910   -0.0003   -0.0004   -0.0001    0.4505   -0.8569
       19 H1    *pz     0.0009    0.0003   -0.0005   -0.0014   -0.6674   -0.7262    0.5327    0.0000    0.0004
       20 H2    1s     -1.6499    0.0000    0.6988   -0.7435    0.0000    0.0002   -0.0004    1.0211   -0.6343
       21 H2    *s      0.0714    0.0000   -0.0200    0.0167    0.0001    0.0000    0.0003   -0.8032    0.5096
       22 H2    *px    -0.4686   -0.5143    0.2419   -0.6347    0.0007   -0.0006   -0.0004    0.5164    0.6758
       23 H2    *py    -0.8117    0.2970    0.8365   -0.7427    0.0000    0.0004    0.0002   -0.1516   -0.4623
       24 H2    *pz    -0.0001   -0.0006   -0.0002   -0.0004   -0.6674    0.8244    0.3626    0.0005    0.0006
       25 H5    1s     -1.6500    0.0000   -1.0862   -0.2046    0.0000    0.0002    0.0000    0.0546    1.1851
       26 H5    *s      0.0714    0.0000    0.0206    0.0018    0.0000   -0.0002   -0.0001   -0.0401   -0.9496
       27 H5    *px    -0.4686    0.5143   -0.5895   -0.3560    0.0005    0.0001    0.0005    0.8482    0.0250
       28 H5    *py     0.8116    0.2969    1.1386    0.0781   -0.0004    0.0000   -0.0005    0.4779   -0.1241
       29 H5    *pz    -0.0008    0.0004   -0.0010   -0.0005   -0.6675   -0.0982   -0.8952    0.0002    0.0002
 
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=   -0.0020    0.0000    1.4825
                    XX=   -7.1220              XY=    0.0000              XZ=    0.0015              YY=   -7.1220
                    YZ=   -0.0007              ZZ=   -8.7010
      In traceless form (Debye*Ang)
                    XX=    0.7894              XY=    0.0000              XZ=    0.0023              YY=    0.7895
                    YZ=   -0.0010              ZZ=   -1.5789
--- Stop Module:  last_energy at Fri Oct  7 14:29:51 2016 /rc=0 ---
--- Stop Module:  auto at Fri Oct  7 14:29:52 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:29:52 2016 /rc=0 ---