Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3564,1.6984,.6553;.3174,-.099,-.6776;4.4281,1.0783,-1.638;-2.6464,.864,-1.139;-2.6243,-.3022,-.2006;-1.7305,.8842,.0781;-2.083,.693,-2.5274;-3.8158,1.8156,-1.0881;-3.7412,-.5927,.7313;-.2703,.7483,-.0443;-4.6513,-1.5559,.5613;1.7851,1.7444,.6728;-5.7336,-1.7894,1.5711;-4.6837,-2.4689,-.6247;2.4557,2.0877,-.653;2.4425,.4666,1.128;3.4884,.1442,.3499;3.5802,1.0876,-.7647;1.9679,-.2401,2.3403;4.408,-1.0266,.5005;3.7553,-2.2872,.0158;3.5725,-3.373,.7572;-2.1027,-1.1713,-.5909;-2.0556,1.5486,.8715;-1.6449,1.624,-2.8921;-1.3263,-.0856,-2.5918;-2.8877,.42,-3.2127;-4.1774,1.9846,-.0742;-3.5419,2.7844,-1.5094;-4.6483,1.4232,-1.6758;-3.8141,.0338,1.6158;1.9922,2.5184,1.4146;-6.7224,-1.6886,1.1166;-5.6818,-2.8045,1.9729;-5.6729,-1.093,2.4072;-3.8955,-2.2686,-1.3483;-4.6001,-3.5136,-.3145;-5.6405,-2.3794,-1.1454;2.8493,3.1048,-.6682;1.7884,1.9938,-1.5115;1.7762,.4656,3.1502;2.6839,-.9822,2.688;1.0261,-.7589,2.1444;5.3179,-.8408,-.077;4.7137,-1.1431,1.5423;3.4114,-2.2801,-1.0145;3.0924,-4.2567,.357;3.8997,-3.4204,1.7897; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1821.1492340722 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.746e-05 Time for diagonalization 0.318 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.344 sec Total time needed 0.676 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3564,1.6984,.6553;.3174,-.099,-.6776;4.4281,1.0783,-1.638;-2.6464,.864,-1.139;-2.6243,-.3022,-.2006;-1.7305,.8842,.0781;-2.083,.693,-2.5274;-3.8158,1.8156,-1.0881;-3.7412,-.5927,.7313;-.2703,.7483,-.0443;-4.6513,-1.5559,.5613;1.7851,1.7444,.6728;-5.7336,-1.7894,1.5711;-4.6837,-2.4689,-.6247;2.4557,2.0877,-.653;2.4425,.4666,1.128;3.4884,.1442,.3499;3.5802,1.0876,-.7647;1.9679,-.2401,2.3403;4.408,-1.0266,.5005;3.7553,-2.2872,.0158;3.5725,-3.373,.7572;-2.1027,-1.1713,-.5909;-2.0556,1.5486,.8715;-1.6449,1.624,-2.8921;-1.3263,-.0856,-2.5918;-2.8877,.42,-3.2127;-4.1774,1.9846,-.0742;-3.5419,2.7844,-1.5094;-4.6483,1.4232,-1.6758;-3.8141,.0338,1.6158;1.9922,2.5184,1.4146;-6.7224,-1.6886,1.1166;-5.6818,-2.8045,1.9729;-5.6729,-1.093,2.4072;-3.8955,-2.2686,-1.3483;-4.6001,-3.5136,-.3145;-5.6405,-2.3794,-1.1454;2.8493,3.1048,-.6682;1.7884,1.9938,-1.5115;1.7762,.4656,3.1502;2.6839,-.9822,2.688;1.0261,-.7589,2.1444;5.3179,-.8408,-.077;4.7137,-1.1431,1.5423;3.4114,-2.2801,-1.0145;3.0924,-4.2567,.357;3.8997,-3.4204,1.7897; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.3564,1.6984,.6553;.3174,-.099,-.6776;4.4281,1.0783,-1.638;-2.6464,.864,-1.139;-2.6243,-.3022,-.2006;-1.7305,.8842,.0781;-2.083,.693,-2.5274;-3.8158,1.8156,-1.0881;-3.7412,-.5927,.7313;-.2703,.7483,-.0443;-4.6513,-1.5559,.5613;1.7851,1.7444,.6728;-5.7336,-1.7894,1.5711;-4.6837,-2.4689,-.6247;2.4557,2.0877,-.653;2.4425,.4666,1.128;3.4884,.1442,.3499;3.5802,1.0876,-.7647;1.9679,-.2401,2.3403;4.408,-1.0266,.5005;3.7553,-2.2872,.0158;3.5725,-3.373,.7572;-2.1027,-1.1713,-.5909;-2.0556,1.5486,.8715;-1.6449,1.624,-2.8921;-1.3263,-.0856,-2.5918;-2.8877,.42,-3.2127;-4.1774,1.9846,-.0742;-3.5419,2.7844,-1.5094;-4.6483,1.4232,-1.6758;-3.8141,.0338,1.6158;1.9922,2.5184,1.4146;-6.7224,-1.6886,1.1166;-5.6818,-2.8045,1.9729;-5.6729,-1.093,2.4072;-3.8955,-2.2686,-1.3483;-4.6001,-3.5136,-.3145;-5.6405,-2.3794,-1.1454;2.8493,3.1048,-.6682;1.7884,1.9938,-1.5115;1.7762,.4656,3.1502;2.6839,-.9822,2.688;1.0261,-.7589,2.1444;5.3179,-.8408,-.077;4.7137,-1.1431,1.5423;3.4114,-2.2801,-1.0145;3.0924,-4.2567,.357;3.8997,-3.4204,1.7897; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2887 GEPOL Volume 2220.0707 GEPOL Surface-area 1335.7374 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -965.41529469 1821.14923407 -2786.56452876 -4929.18632415 2142.62179539 -0.03778764 -1926.41998784 961.00469315 2.00458957 81.999939935071 81.999939935071 163.999879870141 -95.143408659082 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8092 -523.1433 -523.1260 -283.4591 -282.1907 -281.6238 -280.6000 -280.2989 -279.9627 -279.8831 -279.8610 -279.7518 -279.7501 -279.7268 -279.7029 -279.4973 -279.2842 -279.2633 -279.1566 -279.1425 -279.1325 -279.1314 -33.7175 -31.7120 -31.1932 -27.3835 -26.9414 -25.1507 -25.0151 -23.8599 -23.4673 -23.0775 -22.4117 -21.8538 -21.7692 -21.5779 -21.2198 -20.0732 -18.8207 -18.2123 -18.1309 -17.6691 -17.4237 -16.9062 -16.5217 -16.2637 -15.9646 -15.7001 -15.4883 -15.3731 -14.9894 -14.7812 -14.6631 -14.5853 -14.4458 -14.2626 -14.1602 -13.9477 -13.8017 -13.5902 -13.3933 -13.2758 -13.1493 -12.9211 -12.8574 -12.7145 -12.5781 -12.4872 -12.4610 -12.3546 -12.1399 -12.0145 -11.9323 -11.4436 -11.1591 -10.7027 -10.6761 -10.0996 -9.8423 -9.5904 -9.2332 -8.5326 0.6207 2.0813 2.3123 2.5802 3.1425 3.4423 3.5164 3.7439 3.9626 4.1212 4.3429 4.3854 4.5827 4.6658 4.8733 4.9329 5.0092 5.1213 5.2671 5.3471 5.4952 5.5801 5.6202 5.7070 5.8420 5.9824 6.0780 6.2340 6.3062 6.4421 6.4678 6.5175 6.5634 6.6447 6.7971 6.8473 6.9444 7.0248 7.1682 7.3740 7.4249 7.5527 7.7287 7.8560 7.9576 8.1060 8.1451 8.2294 8.2850 8.4495 8.5744 8.6912 8.8310 9.0794 9.2232 9.3333 9.4961 9.5445 9.7207 9.8384 9.9228 9.9648 10.3855 10.4866 10.6256 10.7498 10.9158 11.0211 11.0937 11.1868 11.2821 11.3571 11.4753 11.5583 11.6877 11.9972 12.0649 12.2768 12.3298 12.4401 12.4961 12.6266 12.8268 12.8659 13.0139 13.0850 13.1842 13.3003 13.4247 13.5293 13.5907 13.7195 13.8219 13.8825 14.0286 14.0661 14.1449 14.2556 14.3506 14.4575 14.5736 14.6368 14.7383 14.7572 14.8762 14.9604 15.0029 15.0986 15.1291 15.2449 15.3224 15.4307 15.5361 15.5496 15.6322 15.6763 15.7157 15.9042 16.0764 16.1461 16.2116 16.2625 16.3461 16.4576 16.5594 16.6476 16.6906 16.9150 17.0369 17.1626 17.1978 17.3904 17.4842 17.5841 17.7174 17.8910 17.9685 18.1480 18.3076 18.4462 18.5783 18.7174 18.9153 19.0882 19.2147 19.4268 19.8756 19.9863 20.0765 20.1099 20.3071 20.4516 20.5881 20.6801 20.8444 21.0150 21.3137 21.4672 21.6454 21.7982 22.2124 22.3853 22.6020 22.9618 23.0521 23.1341 23.3575 23.7355 23.9095 24.0267 24.1062 24.3570 24.4682 24.6372 24.7808 24.9357 25.1978 25.2433 25.5062 25.7213 25.8795 26.0062 26.3898 26.4401 26.6259 26.6677 26.9353 27.0106 27.1836 27.3992 27.5063 27.6134 27.7818 27.8523 27.8670 28.2081 28.3394 28.4484 28.5331 28.8091 28.8383 28.9154 28.9519 29.1204 29.2027 29.2647 29.4642 29.7107 29.7663 30.0050 30.0756 30.1894 30.3257 30.5437 30.6668 30.6869 30.9497 30.9994 31.0823 31.2972 31.4326 31.5342 31.6812 31.7875 31.8785 32.0418 32.2342 32.2848 32.4146 32.5690 32.6789 32.8004 32.9248 33.0402 33.2316 33.3992 33.5626 33.7187 33.8260 33.9905 34.0993 34.2887 34.5805 34.6603 34.8860 35.1164 35.3899 35.4051 35.6445 35.7304 35.7680 35.9277 36.2095 36.3801 36.5109 36.7061 36.7698 36.8583 37.0259 37.0651 37.2442 37.3761 37.5126 37.5734 37.7532 37.8387 38.0593 38.1883 38.4006 38.6105 38.6909 38.7377 39.0005 39.2223 39.4484 39.5661 39.6837 39.8693 39.9391 40.1398 40.2210 40.4040 40.6820 40.7497 41.0868 41.1610 41.4045 41.4972 41.5220 41.7402 41.8366 41.8860 42.0609 42.1726 42.3467 42.3795 42.4801 42.5778 42.7655 42.8374 42.8641 42.9984 43.1068 43.1574 43.3519 43.3819 43.5117 43.6098 43.6639 43.8937 44.0677 44.1531 44.2168 44.3689 44.5441 44.6283 44.7623 44.9670 45.0820 45.1686 45.3008 45.4399 45.6072 45.7168 45.7387 46.0354 46.2104 46.3514 46.4327 46.4665 46.7331 46.8942 47.0999 47.1892 47.4369 47.6761 47.7645 47.8773 48.1049 48.3741 48.6364 48.8910 49.0562 49.2253 49.5436 49.7970 49.9633 50.0493 50.3787 50.6711 50.8965 51.1799 51.5341 51.6431 51.8853 52.1656 52.4132 52.6268 52.8980 53.2182 53.4052 53.6306 53.8866 54.5384 54.7730 54.9954 55.4076 55.7460 56.1700 56.6034 56.6842 56.9408 57.2420 57.4563 57.6691 57.8218 58.4695 58.5173 58.8923 59.1064 59.2265 59.8742 59.9657 60.1210 60.2088 60.5611 60.6957 60.8459 60.9402 61.2390 61.7550 61.9088 62.3746 62.4950 62.9326 63.0199 63.0509 63.3484 63.3641 63.7061 64.0316 64.6927 64.9127 65.2598 65.7061 65.9696 66.3488 66.6973 67.1194 67.3939 67.7558 68.0763 68.2532 68.6733 69.1104 69.3595 69.5626 69.8345 70.2061 70.4723 70.7198 70.8594 71.1171 71.4827 71.5674 71.8841 72.0332 72.2769 72.3751 72.5006 72.7934 72.9530 73.3106 73.5418 73.6080 73.7293 74.0023 74.1489 74.2784 74.5563 74.7961 74.8340 75.0267 75.3696 75.4265 75.6278 75.8551 75.9358 76.1762 76.2967 76.4821 76.8383 77.1452 77.2142 77.2405 77.5852 77.6174 77.9020 77.9382 78.1470 78.2912 78.4924 78.7256 78.7751 78.8138 78.9922 79.1155 79.3412 79.5271 79.5874 79.6866 79.8214 79.9462 80.0353 80.1635 80.2945 80.4157 80.6386 80.7491 80.8428 81.0118 81.0927 81.4607 81.6768 81.7552 81.9206 81.9647 82.2868 82.3592 82.4736 82.6592 82.7941 83.0075 83.1525 83.3189 83.4488 83.5876 83.7009 83.7525 83.9046 83.9555 84.2493 84.3411 84.4965 84.7614 84.8995 84.9933 85.1010 85.1188 85.1744 85.3740 85.4734 85.7489 85.8600 86.0017 86.1057 86.1941 86.3286 86.4114 86.5644 86.8151 86.9832 87.0761 87.2330 87.3839 87.5302 87.7232 87.9963 88.1717 88.2956 88.3503 88.4696 88.6337 88.7048 88.9860 89.1176 89.3810 89.6151 89.8371 89.9545 90.0846 90.1354 90.3731 90.5500 90.6092 90.8082 90.8846 91.1401 91.2401 91.3728 91.4207 91.6338 91.7873 91.8880 92.2122 92.3479 92.3570 92.5588 92.7501 93.0114 93.0443 93.1760 93.4051 93.4570 93.5842 93.8071 93.8859 93.9067 94.0429 94.1829 94.2979 94.4231 94.5222 94.7297 94.9661 95.0369 95.1400 95.3010 95.4523 95.6027 95.7448 95.9460 96.0595 96.3121 96.4472 96.6174 96.7947 96.8964 97.0338 97.1185 97.4642 97.6590 97.7520 97.8313 97.9331 98.0318 98.2272 98.4451 98.6731 98.7735 98.8700 98.9621 99.0269 99.1535 99.3904 99.5034 99.7495 99.8847 100.0068 100.1605 100.3153 100.4591 100.6408 100.8703 100.9188 101.1497 101.2008 101.4333 101.5360 101.7507 101.8817 102.1525 102.1651 102.2947 102.5435 102.7033 102.8532 103.0284 103.1606 103.5106 103.6833 103.8138 104.0271 104.0842 104.2890 104.4017 104.5586 104.9207 104.9693 105.1091 105.4761 105.7466 105.7780 106.0245 106.1633 106.3021 106.3620 106.5309 106.6406 106.9178 107.2983 107.3871 107.4056 107.6167 107.9040 108.0819 108.2216 108.4247 108.4666 108.7722 108.9667 109.0210 109.2575 109.3550 109.4218 109.5465 109.5891 109.7740 109.9562 110.1956 110.3014 110.4257 110.5259 110.6736 110.7794 111.0040 111.1722 111.2886 111.3754 111.5573 111.6268 111.7610 111.9816 112.1970 112.3370 112.7227 112.7954 112.8573 112.9695 112.9987 113.3403 113.4206 113.7277 113.7743 113.9072 113.9766 114.1460 114.5072 114.5860 114.6600 114.7930 114.8778 114.9820 115.1855 115.2691 115.5380 115.8261 115.9163 116.0864 116.1544 116.3356 116.4191 116.5074 116.6408 116.7323 116.8989 117.0597 117.1955 117.2147 117.3458 117.4096 117.5045 117.6883 117.8570 117.9464 118.2076 118.3397 118.4865 118.6949 118.8271 119.1069 119.1349 119.4148 119.6572 119.9130 119.9679 120.1420 120.3384 120.3771 120.9974 121.1800 121.4634 121.5749 121.6918 121.9521 122.0932 122.4299 122.4659 122.7489 122.9355 123.0594 123.3596 123.4920 123.6882 123.9695 124.1739 124.5330 124.7722 124.8973 124.9440 125.5244 125.6308 125.6984 126.0479 126.4088 126.5797 126.9730 127.1668 127.3328 127.8722 128.0773 128.3222 128.7248 128.9676 129.1099 129.2156 129.4015 129.5147 129.7426 129.7784 129.9755 130.2092 130.3136 130.3335 130.4752 130.9562 131.1264 131.2587 131.4748 131.7369 131.7968 131.9006 132.2937 132.5200 132.6818 132.9112 133.5402 133.7657 133.8333 134.0949 134.3184 134.5588 134.6134 135.1499 135.4091 135.8511 136.0130 136.0477 136.2528 136.4999 137.4085 137.5208 138.2335 138.4249 138.7057 138.9628 139.2700 139.6613 139.7976 140.1586 140.3185 140.5929 140.7649 140.8043 141.1692 141.3222 141.5713 141.8724 141.9674 142.3036 142.5761 142.6245 143.0025 143.0988 143.2108 143.6357 143.9108 143.9757 144.3246 144.5596 144.8412 145.0559 145.1962 145.2817 145.4140 145.6377 145.7463 145.9041 146.0984 146.3062 146.4917 146.7059 146.9650 147.0199 147.5599 147.6210 147.8675 148.0187 148.0980 148.3983 148.6064 148.9965 149.1441 149.2926 149.3709 149.4775 149.8306 149.9002 150.0503 150.1791 150.3786 150.6476 150.8425 151.0243 151.1124 151.2870 151.5738 151.6426 152.1381 152.1991 152.4362 152.9198 153.1586 153.3937 153.4883 153.7932 154.1411 154.4749 154.7581 155.0307 155.4097 155.8183 156.5520 156.7876 157.0013 157.0589 157.2277 157.7702 157.8928 158.0265 158.1545 158.5307 158.7815 159.2178 159.6577 159.7525 159.8411 159.9449 160.1286 160.3105 160.8436 161.4608 161.7188 162.4002 162.9296 164.7300 166.7916 168.3887 170.9506 172.7210 173.4158 174.6786 176.4679 176.8921 177.5625 179.4134 180.2541 182.1709 183.0857 185.2578 186.1105 187.2347 188.5246 189.0995 193.0996 193.7438 194.9039 195.9655 196.9930 199.8587 205.1505 208.2313 616.4318 622.2538 627.5865 628.2893 631.0521 632.6923 638.2051 638.9307 639.9556 640.6442 642.0720 643.1505 644.9797 645.2115 645.9988 647.9768 649.1349 650.7584 651.1695 1198.8220 1201.9244 1212.7218 0.0000000 0 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300909 -0.496243 -0.492937 0.153285 -0.007192 -0.144634 -0.299497 -0.269358 -0.272508 0.425490 -0.032332 0.290244 -0.230371 -0.251969 -0.153806 -0.005797 -0.128684 0.314398 -0.259970 -0.095400 -0.186188 -0.288923 0.099174 0.090178 0.102279 0.093601 0.097311 0.092299 0.099520 0.096486 0.124391 0.119879 0.094258 0.095695 0.090098 0.088069 0.098524 0.096651 0.110968 0.113013 0.121070 0.101692 0.118196 0.092719 0.104520 0.144511 0.132074 0.116127 0 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.3009 8.4962 8.4929 5.8467 6.0072 6.1446 6.2995 6.2694 6.2725 5.5745 6.0323 5.7098 6.2304 6.2520 6.1538 6.0058 6.1287 5.6856 6.2600 6.0954 6.1862 6.2889 0.9008 0.9098 0.8977 0.9064 0.9027 0.9077 0.9005 0.9035 0.8756 0.8801 0.9057 0.9043 0.9099 0.9119 0.9015 0.9033 0.8890 0.8870 0.8789 0.8983 0.8818 0.9073 0.8955 0.8555 0.8679 0.8839 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3009 -0.4962 -0.4929 0.1533 -0.0072 -0.1446 -0.2995 -0.2694 -0.2725 0.4255 -0.0323 0.2902 -0.2304 -0.2520 -0.1538 -0.0058 -0.1287 0.3144 -0.2600 -0.0954 -0.1862 -0.2889 0.0992 0.0902 0.1023 0.0936 0.0973 0.0923 0.0995 0.0965 0.1244 0.1199 0.0943 0.0957 0.0901 0.0881 0.0985 0.0967 0.1110 0.1130 0.1211 0.1017 0.1182 0.0927 0.1045 0.1445 0.1321 0.1161 2.1352 2.0080 2.0023 3.6667 3.7757 3.9213 3.9024 3.9046 3.8705 4.1452 3.7027 3.7617 3.9259 3.9435 3.8786 3.6767 3.4797 4.0400 3.9362 3.8635 3.7908 3.9377 1.0247 1.0405 0.9990 1.0181 1.0009 1.0024 1.0026 1.0025 1.0066 0.9913 0.9963 0.9950 1.0076 1.0081 0.9979 0.9974 1.0219 1.0245 1.0019 1.0030 0.9994 1.0254 1.0062 1.0025 1.0034 1.0090 2.1352 2.0080 2.0023 3.6667 3.7757 3.9213 3.9024 3.9046 3.8705 4.1452 3.7027 3.7617 3.9259 3.9435 3.8786 3.6767 3.4797 4.0400 3.9362 3.8635 3.7908 3.9377 1.0247 1.0405 0.9990 1.0181 1.0009 1.0024 1.0026 1.0025 1.0066 0.9913 0.9963 0.9950 1.0076 1.0081 0.9979 0.9974 1.0219 1.0245 1.0019 1.0030 0.9994 1.0254 1.0062 1.0025 1.0034 1.0090 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1403 0.8565 1.8369 1.9482 0.8943 0.8868 0.9379 0.9275 0.9284 0.9524 1.0024 1.0380 1.0256 0.9941 0.9881 0.9914 0.9870 0.9906 0.9964 1.8470 0.9959 0.9668 0.9626 0.9292 0.9492 0.9593 0.9819 0.9804 1.0001 1.0048 0.9841 0.9820 1.0037 0.9696 0.9782 1.6326 0.9634 1.0323 0.9245 0.9752 0.9951 0.9689 0.9161 1.0003 1.0114 1.8957 0.9774 0.9990 1.0018 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.023469522 -965.438764207239 -24.28464 22.05799 -2.22665 -9.65315 10.21925 0.56610 2.60039 -0.54314 2.05725 3.08395 7.83878