Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 S F F F O O O O O N N N N 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 1 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 393.2338095999998 AuxInfo=1/0/N:17,26,27,22,19,21,15,16,14,20,23,18,24,25,2,3,4,12,11,13,10,7,5,6,8,9,1/E:(2,3)(13,14)(16,17)(18,19)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:40nSFFFO1O1O1OONN2N2N2C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;s10;s14;s2s14;s10;s1s3s4;s15;s7s15;s16;s19s21;s11s12s20;s8s12s13;s9s11s13;s8;s9;s17;s17;s17;s18;s19;s21;s22;s26;s26;s26;s27;s27;s27;/rC:.6113,1.3337,-.9354;2.8562,1.3668,2.0352;1.7653,3.2881,-2.1197;1.308,3.6453,-.0173;-.7063,1.9019,-1.1383;1.1822,.3817,-1.8683;.6506,-2.9697,-1.2443;-3.5065,-.2941,-2.0774;-3.0657,-1.0414,2.3335;.6587,.665,.5646;-1.354,-1.5327,1.0056;-1.5567,-1.2062,-1.3196;-3.341,-.6358,.1078;1.6715,-.2791,.867;1.5965,-1.606,.4302;2.7624,.095,1.6391;-.0977,1.283,1.662;1.7841,2.7477,-.8921;2.6119,-2.5002,.7553;.4887,-2.0959,-.4267;3.7537,-.7926,2.0017;3.6708,-2.1003,1.5532;-.9008,-1.549,-.2254;-2.7687,-.7276,-1.0857;-2.6009,-1.0637,1.1087;-2.9702,-.3187,-3.4028;-4.3752,-.521,2.5697;.3719,2.1856,2.0465;-.1666,.5556,2.4653;-1.1073,1.5173,1.3365;2.7918,2.4286,-.6244;2.558,-3.5234,.4103;4.5816,-.4573,2.6125;4.4427,-2.8074,1.8223;-3.741,.1104,-4.036;-2.7614,-1.3366,-3.7283;-2.0653,.2827,-3.4755;-5.1354,-1.105,2.0532;-4.4469,.5227,2.2667;-4.5291,-.5964,3.642; 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 1468 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1030 ENuc 3053.0411818022 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 6.858e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.546 sec 16 9 9 9 8 8 8 8 8 7 7 7 7 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 1 393.2338095999998 AuxInfo=1/0/N:17,26,27,22,19,21,15,16,14,20,23,18,24,25,2,3,4,12,11,13,10,7,5,6,8,9,1/E:(2,3)(13,14)(16,17)(18,19)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:40nSFFFO1O1O1OONN2N2N2C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;s10;s14;s2s14;s10;s1s3s4;s15;s7s15;s16;s19s21;s11s12s20;s8s12s13;s9s11s13;s8;s9;s17;s17;s17;s18;s19;s21;s22;s26;s26;s26;s27;s27;s27;/rC:.6113,1.3337,-.9354;2.8562,1.3668,2.0352;1.7653,3.2881,-2.1197;1.308,3.6453,-.0173;-.7063,1.9019,-1.1383;1.1822,.3817,-1.8683;.6506,-2.9697,-1.2443;-3.5065,-.2941,-2.0774;-3.0657,-1.0414,2.3335;.6587,.665,.5646;-1.354,-1.5327,1.0056;-1.5567,-1.2062,-1.3196;-3.341,-.6358,.1078;1.6715,-.2791,.867;1.5965,-1.606,.4302;2.7624,.095,1.6391;-.0977,1.283,1.662;1.7841,2.7477,-.8921;2.6119,-2.5002,.7553;.4887,-2.0959,-.4267;3.7537,-.7926,2.0017;3.6708,-2.1003,1.5532;-.9008,-1.549,-.2254;-2.7687,-.7276,-1.0857;-2.6009,-1.0637,1.1087;-2.9702,-.3187,-3.4028;-4.3752,-.521,2.5697;.3719,2.1856,2.0465;-.1666,.5556,2.4653;-1.1073,1.5173,1.3365;2.7918,2.4286,-.6244;2.558,-3.5234,.4103;4.5816,-.4573,2.6125;4.4427,-2.8074,1.8223;-3.741,.1104,-4.036;-2.7614,-1.3366,-3.7283;-2.0653,.2827,-3.4755;-5.1354,-1.105,2.0532;-4.4469,.5227,2.2667;-4.5291,-.5964,3.642; 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" 393.2338095999998 AuxInfo=1/0/N:17,26,27,22,19,21,15,16,14,20,23,18,24,25,2,3,4,12,11,13,10,7,5,6,8,9,1/E:(2,3)(13,14)(16,17)(18,19)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:40nSFFFO1O1O1OONN2N2N2C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;s10;s14;s2s14;s10;s1s3s4;s15;s7s15;s16;s19s21;s11s12s20;s8s12s13;s9s11s13;s8;s9;s17;s17;s17;s18;s19;s21;s22;s26;s26;s26;s27;s27;s27;/rC:.6113,1.3337,-.9354;2.8562,1.3668,2.0352;1.7653,3.2881,-2.1197;1.308,3.6453,-.0173;-.7063,1.9019,-1.1383;1.1822,.3817,-1.8683;.6506,-2.9697,-1.2443;-3.5065,-.2941,-2.0774;-3.0657,-1.0414,2.3335;.6587,.665,.5646;-1.354,-1.5327,1.0056;-1.5567,-1.2062,-1.3196;-3.341,-.6358,.1078;1.6715,-.2791,.867;1.5965,-1.606,.4302;2.7624,.095,1.6391;-.0977,1.283,1.662;1.7841,2.7477,-.8921;2.6119,-2.5002,.7553;.4887,-2.0959,-.4267;3.7537,-.7926,2.0017;3.6708,-2.1003,1.5532;-.9008,-1.549,-.2254;-2.7687,-.7276,-1.0857;-2.6009,-1.0637,1.1087;-2.9702,-.3187,-3.4028;-4.3752,-.521,2.5697;.3719,2.1856,2.0465;-.1666,.5556,2.4653;-1.1073,1.5173,1.3365;2.7918,2.4286,-.6244;2.558,-3.5234,.4103;4.5816,-.4573,2.6125;4.4427,-2.8074,1.8223;-3.741,.1104,-4.036;-2.7614,-1.3366,-3.7283;-2.0653,.2827,-3.4755;-5.1354,-1.105,2.0532;-4.4469,.5227,2.2667;-4.5291,-.5964,3.642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 1.5200 1.8900 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 2263 GEPOL Volume 2357.2523 GEPOL Surface-area 1259.8238 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1834.32809038 3053.04118180 -4887.36927218 -8595.53143199 3708.16215981 -0.04885584 -3662.36288932 1828.03479893 2.00344265 104.000063887719 104.000063887719 208.000127775438 -146.962293998411 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 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 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 -2426.7048 -675.6944 -675.6584 -675.3267 -525.0141 -525.0082 -524.1028 -524.0879 -523.9838 -394.4394 -392.9061 -392.8516 -392.8464 -285.2056 -283.8121 -283.7991 -283.0631 -282.6146 -282.5983 -281.7811 -280.9403 -280.9304 -280.7967 -280.6527 -280.3448 -280.2918 -280.2746 -224.3793 -168.7131 -168.6629 -168.6522 -38.5329 -37.2639 -36.8458 -34.4430 -33.9493 -33.5663 -32.6974 -31.4561 -31.1488 -29.9246 -28.3724 -28.0154 -27.3170 -24.8803 -24.3519 -23.9985 -23.6757 -23.3942 -22.6727 -22.5351 -21.4254 -20.8525 -20.3807 -19.9852 -19.4933 -19.0527 -18.9535 -18.8560 -18.7051 -18.1782 -17.7514 -17.4736 -17.1801 -17.0742 -16.9529 -16.8830 -16.2896 -16.1795 -16.0887 -16.0024 -15.7110 -15.6563 -15.4751 -15.3535 -15.0643 -14.8505 -14.8176 -14.6760 -14.5452 -14.3995 -14.2048 -14.0611 -13.9176 -13.8417 -13.2663 -13.2267 -13.1193 -12.9825 -12.8586 -12.6165 -12.5778 -12.5520 -12.4351 -12.0809 -11.6123 -11.0582 -10.7917 -10.7219 -10.5867 -10.3616 -10.1224 -9.7875 -9.5192 -0.4696 0.6796 1.2090 1.4708 2.8880 2.8988 3.1232 3.5175 3.5948 3.8870 4.1083 4.2589 4.3873 4.5875 4.6938 4.8203 4.9586 4.9968 5.2797 5.4352 5.4921 5.6193 5.6717 5.7368 5.8098 5.9906 6.1273 6.1661 6.3553 6.4650 6.6952 6.9242 6.9844 7.2118 7.2984 7.6075 7.7433 7.8516 7.9274 8.0056 8.0601 8.3136 8.3933 8.5081 8.6842 8.7343 8.8462 8.8932 9.1472 9.3190 9.3820 9.4843 9.5186 9.8097 9.8601 10.0430 10.0577 10.0859 10.2789 10.4290 10.6056 10.7448 10.8219 10.9331 11.1058 11.1138 11.2911 11.4741 11.4954 11.6707 11.7843 12.0037 12.0801 12.2540 12.3060 12.4681 12.6003 12.7251 12.7782 13.0804 13.1717 13.2151 13.3837 13.4499 13.5307 13.6323 13.7367 13.7700 13.8448 13.9241 14.1136 14.2258 14.3008 14.4006 14.4635 14.7123 14.8018 14.9000 14.9517 15.0760 15.1485 15.3746 15.4439 15.4901 15.6451 15.7159 15.8524 15.9474 16.0358 16.3594 16.5349 16.5572 16.7918 16.8959 17.1371 17.2293 17.2929 17.6743 17.8069 18.0775 18.1764 18.2228 18.3972 18.4968 18.5954 18.7186 18.8986 19.0735 19.2916 19.3086 19.5134 19.5639 19.7863 19.8347 19.9836 20.2186 20.2446 20.4257 20.4915 20.6934 20.9672 21.1804 21.4196 21.5491 21.6586 21.7063 21.7749 21.8442 21.9587 22.1381 22.2703 22.3986 22.5079 22.7303 22.8850 23.0668 23.1556 23.3130 23.4750 23.5376 23.8856 24.0722 24.1007 24.5142 24.5571 24.6878 24.7054 25.1225 25.1797 25.3945 25.4975 25.6042 25.6816 25.8101 26.0320 26.1719 26.3093 26.4159 26.8160 26.8504 26.9616 27.1821 27.2963 27.3909 27.5024 27.7764 27.9417 27.9716 28.0379 28.0749 28.3636 28.5065 28.6148 28.6667 28.8644 29.0580 29.3910 29.4817 29.6507 29.8022 29.8798 30.0815 30.1198 30.2649 30.4187 30.5599 30.8599 31.0945 31.2728 31.3263 31.4868 31.5839 31.6331 32.1709 32.2531 32.3883 32.8005 32.8505 32.9738 33.0948 33.1620 33.3224 33.6594 33.7734 33.8906 33.9604 34.1126 34.4541 34.5887 34.9996 35.1089 35.3311 35.4636 35.7630 35.8774 36.1093 36.2263 36.4536 36.5628 36.6197 36.8006 37.1110 37.3042 37.3860 37.4740 37.7541 38.1011 38.5106 38.6150 38.7377 38.9491 39.0257 39.0953 39.3560 39.4488 39.6192 40.0062 40.1206 40.2356 40.4246 40.5284 40.8770 40.9209 41.0542 41.2956 41.4760 41.5599 41.7484 41.9501 41.9851 42.0950 42.2044 42.4313 42.5917 42.7039 42.7544 42.8443 43.1488 43.2150 43.5792 43.6929 43.8987 43.9706 44.2114 44.3932 44.6309 44.7105 44.8689 45.1263 45.2469 45.3538 45.4967 45.7801 45.9979 46.1440 46.5548 46.6139 46.9019 47.0455 47.1835 47.4466 47.6106 47.8082 47.8900 48.1408 48.1663 48.3137 48.6876 48.8352 48.9934 49.0630 49.2460 49.3082 49.7774 50.2189 50.4508 50.7545 50.8080 50.8724 51.2164 51.5662 51.6379 51.8617 52.1521 52.4470 52.8198 53.0681 53.2145 53.5070 53.6166 53.9744 54.2199 54.5199 54.5418 54.8166 55.2584 55.2901 55.4686 56.0916 56.2054 56.7923 56.8729 56.8947 57.2938 57.3671 57.4305 57.6853 57.7308 58.1427 58.5856 58.7670 58.9828 59.0866 59.2863 59.6381 59.7386 59.8733 60.0673 60.2750 60.6347 60.8099 60.8542 61.1504 61.1896 61.5719 61.9151 62.0631 62.5018 62.7815 62.9005 63.0445 63.1310 63.4893 63.6479 63.7999 64.0577 64.3714 64.5020 64.6747 64.8568 65.0679 65.2845 65.4751 65.6987 65.9666 66.1380 66.3445 66.8836 66.9820 67.3126 67.3658 67.7685 67.9070 68.1070 68.2853 68.4029 68.6493 68.9580 69.1770 69.4014 69.6617 69.6997 70.0121 70.1402 70.5379 70.7592 71.2333 71.3908 71.5845 71.9050 72.2150 72.3614 72.4374 72.5639 72.7078 73.1407 73.3990 73.7043 73.9973 74.4354 74.5081 74.8904 75.1559 75.2150 75.7839 76.4145 76.4257 76.4403 76.6138 76.8864 77.1061 77.2483 77.3610 77.5428 77.6684 78.1152 78.4075 78.6147 78.7600 78.8815 78.9228 79.2322 79.3244 79.6494 79.8457 79.9345 80.3323 80.4717 80.5717 80.6399 80.6972 80.8589 81.0747 81.3743 81.3957 81.7184 81.9152 82.0146 82.1966 82.3469 82.5247 82.5662 82.6912 82.7803 82.9924 83.1833 83.4719 83.5387 83.6642 83.8505 84.0329 84.1249 84.2134 84.2567 84.4558 84.5692 84.6219 84.8562 85.0312 85.1213 85.1770 85.3783 85.4075 85.9185 85.9635 86.1083 86.2196 86.3958 86.6271 86.7661 86.8154 87.0231 87.0651 87.4471 87.5672 87.7129 87.9691 88.0891 88.1238 88.2054 88.4213 88.5795 88.6961 88.7766 88.9136 89.1763 89.2974 89.3068 89.4099 89.7286 90.0849 90.1324 90.1822 90.6392 90.7318 90.7767 91.0486 91.1926 91.4146 91.4590 91.7749 91.9655 92.1339 92.2314 92.3751 92.5277 92.7128 92.9618 93.0513 93.2010 93.3975 93.8387 93.9718 94.0441 94.2115 94.4667 94.7843 94.9239 94.9657 95.1805 95.2992 95.5878 95.6703 95.8077 95.9209 96.0432 96.2427 96.4104 96.5802 96.9517 97.0148 97.2037 97.3229 97.4264 97.5623 97.6340 97.7278 97.7802 97.9417 98.0755 98.1679 98.3414 98.5467 98.8532 99.0353 99.4294 99.8991 100.0977 100.3355 100.4878 100.6725 100.9705 101.1317 101.4615 101.6702 101.7170 102.0454 102.1469 102.3088 102.5569 102.5908 102.9419 103.0807 103.2080 103.4364 103.5721 104.1468 104.2022 104.2443 104.4488 104.7736 105.0743 105.4646 105.5117 105.6717 105.8467 106.1206 106.3303 106.3973 106.6129 106.7804 106.9363 107.0325 107.1782 107.2798 107.4342 107.8926 108.0088 108.2065 108.4259 108.7201 108.9047 109.0995 109.2440 109.4325 109.6656 109.9942 110.1572 110.4524 110.8645 110.9618 111.2731 111.6238 111.6916 111.7436 111.9153 112.0867 112.5115 112.5722 112.8552 113.3016 113.5039 113.5900 114.1053 114.1707 114.3816 114.5265 114.7977 115.0512 115.1652 115.5853 115.7076 115.9510 115.9850 116.4047 116.5209 116.6577 116.7282 116.9882 117.2251 117.4857 117.8720 118.1467 118.3098 118.3493 118.6112 118.8392 118.9975 119.2122 119.2739 119.5402 119.7251 119.9376 120.2533 120.5062 120.5481 120.9372 121.0267 121.3854 121.7970 121.9939 122.4272 123.0896 123.4234 124.0135 124.4250 124.6972 124.7589 125.2397 125.5472 126.0171 126.1200 126.2923 126.5383 126.6613 126.8793 128.1824 128.4698 128.4981 128.8623 129.1422 129.5226 129.9922 130.5115 130.8566 130.8893 131.3158 131.5692 131.9230 132.1062 132.2849 132.6978 133.0792 133.3746 133.6694 133.8055 134.4322 134.7867 134.9925 135.2162 135.3124 135.7072 136.1991 136.7675 137.5106 137.8710 138.2573 138.8298 139.2030 139.4268 139.8121 140.0467 140.3800 140.5480 140.6235 140.7419 140.9099 141.4194 141.5238 141.6016 141.8364 141.9837 142.1701 142.2915 142.3587 142.4772 142.5450 142.5791 142.6604 142.7994 142.9417 143.1874 143.3551 143.4356 143.6044 143.6301 143.9600 144.0444 144.3713 144.6387 144.7149 144.8310 145.1831 145.5418 145.7915 145.8740 146.1117 146.4066 146.4391 146.8423 147.1425 147.1649 147.2374 147.5919 147.9140 148.2306 148.4435 148.5089 148.9423 149.3370 149.7134 149.9661 150.1700 150.3421 150.4391 150.7522 150.9731 151.0487 151.2357 151.7362 152.2335 152.2480 152.5002 152.9639 153.2234 153.3769 153.8084 153.8788 154.5578 154.6377 154.7733 155.1285 155.2273 155.3502 155.6917 155.8038 156.0131 156.4666 156.9124 157.0788 157.2812 158.5219 158.9313 159.5983 160.0436 162.0442 162.4329 162.5131 163.0696 163.4217 163.7757 164.4804 164.6565 164.9490 165.4305 167.3239 168.5005 168.5900 169.1579 169.3289 171.0124 172.3033 174.9365 175.0689 175.4463 176.0126 177.1598 177.5305 178.1572 178.8120 179.1808 181.4469 183.1063 184.5724 184.8670 184.9745 185.4912 185.7701 186.1978 187.1275 187.2135 187.9344 188.4054 188.5406 188.7097 188.8095 188.9631 189.1422 189.3666 189.5173 189.7449 189.8014 190.1659 190.7267 191.1709 191.5129 191.5897 191.8425 191.9786 192.5465 194.3834 194.9987 195.0071 195.3005 195.8218 196.8336 199.0078 199.8272 199.9899 200.6922 201.1261 203.2674 203.5787 204.1546 205.1191 205.3089 205.8735 207.3347 211.4788 213.4860 216.1794 228.3080 229.5687 230.1641 231.4132 233.3817 235.7690 239.8530 241.1199 241.3850 244.4213 245.3160 246.9343 247.1808 248.2445 248.8524 263.2252 264.0453 276.0581 616.5420 618.6575 627.9959 630.5226 631.5959 633.7001 635.2152 638.5100 639.6084 641.0945 643.2803 644.7665 645.0724 648.2481 654.5120 885.7414 887.6525 898.1447 899.2235 1194.5989 1198.5640 1201.1843 1207.6800 1208.1307 1557.8042 1560.1215 1565.9028 -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 S F F F O O O O O N N N N 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 0.845867 -0.208768 -0.175229 -0.174161 -0.509497 -0.498439 -0.380588 -0.279590 -0.282448 -0.101750 -0.358817 -0.362823 -0.378273 0.012418 -0.017219 0.251091 -0.213869 0.273679 -0.106661 0.254319 -0.141246 -0.137356 0.217708 0.447464 0.485869 -0.112564 -0.117381 0.141399 0.134623 0.133520 0.149837 0.146125 0.157077 0.168463 0.133550 0.120033 0.111816 0.120128 0.119202 0.132494 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 S F F F O O O O O N N N N 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 15.1541 9.2088 9.1752 9.1742 8.5095 8.4984 8.3806 8.2796 8.2824 7.1018 7.3588 7.3628 7.3783 5.9876 6.0172 5.7489 6.2139 5.7263 6.1067 5.7457 6.1412 6.1374 5.7823 5.5525 5.5141 6.1126 6.1174 0.8586 0.8654 0.8665 0.8502 0.8539 0.8429 0.8315 0.8665 0.8800 0.8882 0.8799 0.8808 0.8675 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 0.8459 -0.2088 -0.1752 -0.1742 -0.5095 -0.4984 -0.3806 -0.2796 -0.2824 -0.1018 -0.3588 -0.3628 -0.3783 0.0124 -0.0172 0.2511 -0.2139 0.2737 -0.1067 0.2543 -0.1412 -0.1374 0.2177 0.4475 0.4859 -0.1126 -0.1174 0.1414 0.1346 0.1335 0.1498 0.1461 0.1571 0.1685 0.1335 0.1200 0.1118 0.1201 0.1192 0.1325 5.7085 1.0837 1.1187 1.1187 1.9936 1.9883 2.0943 2.1298 2.1292 2.9871 2.9588 2.9599 2.9260 3.8185 3.5915 3.9787 3.8712 4.1596 3.9313 3.9728 3.9494 3.9058 4.0612 4.2487 4.1630 3.8416 3.8454 1.0030 0.9937 1.0018 0.9816 1.0117 0.9961 0.9865 0.9942 0.9947 1.0025 0.9951 0.9945 0.9941 5.7085 1.0837 1.1187 1.1187 1.9936 1.9883 2.0943 2.1298 2.1292 2.9871 2.9588 2.9599 2.9260 3.8185 3.5915 3.9787 3.8712 4.1596 3.9313 3.9728 3.9494 3.9058 4.0612 4.2487 4.1630 3.8416 3.8454 1.0030 0.9937 1.0018 0.9816 1.0117 0.9961 0.9865 0.9942 0.9947 1.0025 0.9951 0.9945 0.9941 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.8100 1.7883 1.0787 0.8524 1.0077 1.0841 1.0843 2.0102 1.2655 0.8666 1.2517 0.8682 0.8902 0.8672 1.4810 1.3717 1.5010 1.3515 1.4582 1.3875 1.3124 1.3976 1.3811 0.9306 -0.1188 1.4435 0.9770 0.9653 0.9751 0.9632 1.4263 0.9683 0.9224 1.3912 0.9787 0.9765 0.9803 0.9806 0.9778 0.9797 0.9784 0.9801 0 4 0 5 0 9 0 17 1 15 2 17 3 17 6 19 7 23 7 25 8 24 8 26 9 13 9 16 10 22 10 24 11 22 11 23 12 23 12 24 13 14 13 15 14 18 14 19 14 22 15 20 16 27 16 28 16 29 17 30 18 21 18 31 19 22 20 21 20 32 21 33 25 34 25 35 25 36 26 37 26 38 26 39 -0.026025669 -1834.354116050148 -14.56565 15.63871 1.07306 -10.20185 10.75043 0.54858 6.55820 -3.83139 2.72681 2.98126 7.57776