Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 40 O O O N N 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 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.6645,-1.5517,1.1829;1.5742,1.547,-1.7132;1.0092,2.2149,.3553;-1.0011,.0263,-.5378;-1.3665,-1.4911,1.0621;-2.4438,-.1028,-.4036;-3.1112,1.2369,-.0177;-2.6328,-1.1291,.71;-3.0209,-.6877,-1.6941;-2.6245,1.7635,1.3288;-2.9258,2.3008,-1.0931;-.4628,-.7704,.2965;.982,-.9633,.4404;1.8741,.0276,.0196;1.4992,-2.1615,.9218;3.2401,-.1934,.08;3.7604,-1.3898,.5717;2.8669,-2.3691,.9896;1.4052,1.3793,-.4159;5.2408,-1.5931,.6635;1.2081,2.7891,-2.3198;-4.1813,1.0203,.0697;-4.1069,-.7629,-1.6302;-2.7687,-.063,-2.5491;-2.6214,-1.6848,-1.8859;-2.8082,1.0675,2.1493;-1.5585,1.9933,1.3126;-3.1498,2.6866,1.5787;-1.8708,2.5306,-1.2511;-3.4197,3.2253,-.7896;-3.3567,2.0111,-2.0516;-1.1412,-2.1307,1.8112;.8376,-2.9627,1.2256;3.9213,.5843,-.2467;3.2406,-3.3136,1.3649;5.6506,-1.0673,1.5286;5.4954,-2.6467,.7701;5.753,-1.2072,-.2179;1.0343,3.5769,-1.5908;.3065,2.6356,-2.9118;2.0234,3.081,-2.9784; 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 1249 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 931 ENuc 1751.0008501693 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 4.954e-06 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.563 sec 8 8 8 7 7 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 1 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.6645,-1.5517,1.1829;1.5742,1.547,-1.7132;1.0092,2.2149,.3553;-1.0011,.0263,-.5378;-1.3665,-1.4911,1.0621;-2.4438,-.1028,-.4036;-3.1112,1.2369,-.0177;-2.6328,-1.1291,.71;-3.0209,-.6877,-1.6941;-2.6245,1.7635,1.3288;-2.9258,2.3008,-1.0931;-.4628,-.7704,.2965;.982,-.9633,.4404;1.8741,.0276,.0196;1.4992,-2.1615,.9218;3.2401,-.1934,.08;3.7604,-1.3898,.5717;2.8669,-2.3691,.9896;1.4052,1.3793,-.4159;5.2408,-1.5931,.6635;1.2081,2.7891,-2.3198;-4.1813,1.0203,.0697;-4.1069,-.7629,-1.6302;-2.7687,-.063,-2.5491;-2.6214,-1.6848,-1.8859;-2.8082,1.0675,2.1493;-1.5585,1.9933,1.3126;-3.1498,2.6866,1.5787;-1.8708,2.5306,-1.2511;-3.4197,3.2253,-.7896;-3.3567,2.0111,-2.0516;-1.1412,-2.1307,1.8112;.8376,-2.9627,1.2256;3.9213,.5843,-.2467;3.2406,-3.3136,1.3649;5.6506,-1.0673,1.5286;5.4954,-2.6467,.7701;5.753,-1.2072,-.2179;1.0343,3.5769,-1.5908;.3065,2.6356,-2.9118;2.0234,3.081,-2.9784; 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 "1-OCTANOL" 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.6645,-1.5517,1.1829;1.5742,1.547,-1.7132;1.0092,2.2149,.3553;-1.0011,.0263,-.5378;-1.3665,-1.4911,1.0621;-2.4438,-.1028,-.4036;-3.1112,1.2369,-.0177;-2.6328,-1.1291,.71;-3.0209,-.6877,-1.6941;-2.6245,1.7635,1.3288;-2.9258,2.3008,-1.0931;-.4628,-.7704,.2965;.982,-.9633,.4404;1.8741,.0276,.0196;1.4992,-2.1615,.9218;3.2401,-.1934,.08;3.7604,-1.3898,.5717;2.8669,-2.3691,.9896;1.4052,1.3793,-.4159;5.2408,-1.5931,.6635;1.2081,2.7891,-2.3198;-4.1813,1.0203,.0697;-4.1069,-.7629,-1.6302;-2.7687,-.063,-2.5491;-2.6214,-1.6848,-1.8859;-2.8082,1.0675,2.1493;-1.5585,1.9933,1.3126;-3.1498,2.6866,1.5787;-1.8708,2.5306,-1.2511;-3.4197,3.2253,-.7896;-3.3567,2.0111,-2.0516;-1.1412,-2.1307,1.8112;.8376,-2.9627,1.2256;3.9213,.5843,-.2467;3.2406,-3.3136,1.3649;5.6506,-1.0673,1.5286;5.4954,-2.6467,.7701;5.753,-1.2072,-.2179;1.0343,3.5769,-1.5908;.3065,2.6356,-2.9118;2.0234,3.081,-2.9784; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2385 GEPOL Volume 2002.7981 GEPOL Surface-area 1155.8974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -957.08098029 1751.00085017 -2708.08183046 -4780.90371928 2072.82188882 -0.03587851 -1909.97475904 952.89377875 2.00439420 77.000060793034 77.000060793034 154.000121586068 -92.380016344590 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 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 -524.8428 -523.1638 -523.0165 -393.7140 -392.0991 -283.5693 -282.7817 -282.1327 -280.8639 -280.8232 -280.5561 -280.5329 -280.3371 -280.1570 -280.0170 -279.8849 -279.7910 -279.4084 -279.3518 -279.0146 -279.0137 -33.7280 -32.2642 -31.2443 -30.6097 -27.3979 -27.2962 -25.4715 -24.7757 -24.4458 -23.5031 -22.9866 -22.4403 -21.6422 -21.0728 -20.4497 -19.8847 -19.6408 -19.3618 -18.3250 -18.1171 -17.5657 -16.8215 -16.4676 -16.3235 -16.1742 -15.9811 -15.5671 -15.1776 -15.0050 -14.8116 -14.7335 -14.3872 -14.2356 -14.1299 -13.8382 -13.6851 -13.3805 -13.1578 -13.0289 -12.9436 -12.8517 -12.6745 -12.6293 -12.3815 -12.1692 -12.0647 -11.7529 -11.6260 -11.4045 -11.1199 -10.9029 -10.6857 -9.8264 -9.6276 -9.5209 -8.9352 0.4658 1.2801 2.2072 2.5795 3.2537 3.6596 3.7133 3.7759 4.0255 4.2545 4.4558 4.4934 4.8513 4.9208 4.9703 5.1682 5.2809 5.4594 5.5379 5.7294 5.7946 5.9182 5.9399 6.1312 6.1920 6.3379 6.4850 6.5415 6.6965 6.7216 6.9819 7.0333 7.0974 7.2667 7.3420 7.5738 7.6525 7.7008 7.9476 8.2336 8.3203 8.4274 8.7292 8.8208 8.8415 8.9478 9.1698 9.2231 9.4353 9.4916 9.6477 9.7960 9.8908 10.0658 10.2168 10.3241 10.5162 10.6987 10.8398 10.8750 11.0942 11.2127 11.4164 11.6119 11.7207 11.8930 12.0303 12.1593 12.2316 12.2953 12.3757 12.6699 12.6830 12.8747 13.1004 13.1440 13.2430 13.3106 13.4448 13.5671 13.6667 13.7125 13.9532 13.9624 14.1421 14.2041 14.2890 14.4584 14.5176 14.5408 14.6511 14.7918 14.8332 15.1088 15.1687 15.2592 15.3303 15.3710 15.5141 15.5644 15.6592 15.9568 16.0042 16.1197 16.1662 16.3449 16.6782 16.7197 16.8820 17.0182 17.1767 17.3832 17.4408 17.5423 17.6282 17.9882 18.1105 18.1622 18.2328 18.3910 18.5701 18.7714 18.9775 19.2895 19.5514 19.6438 19.8959 20.0994 20.2936 20.4279 20.6325 20.8915 21.0071 21.1309 21.1991 21.4775 21.6334 21.8803 21.9717 22.0391 22.1344 22.4778 22.6088 22.6878 22.8202 22.9945 23.1155 23.2936 23.5397 23.7141 23.7503 24.0320 24.2755 24.3178 24.4699 24.6529 24.9054 25.0488 25.3120 25.4401 25.6610 25.7644 25.9533 26.2046 26.2360 26.4644 26.5944 26.8774 27.0565 27.2860 27.3831 27.4764 27.8001 27.9241 28.0394 28.0709 28.1013 28.4342 28.7048 28.8499 28.9746 29.1247 29.1972 29.3398 29.6071 29.6224 29.9262 30.1232 30.3002 30.4049 30.5934 30.6685 30.7908 30.9360 31.2490 31.3969 31.4607 31.5927 31.7859 31.9690 32.3200 32.4155 32.5046 32.5984 32.7429 32.8738 33.0152 33.0718 33.3865 33.4684 33.6319 33.9729 34.0147 34.1667 34.3973 34.4795 34.7335 34.9699 35.0289 35.5483 35.6347 35.8611 36.0003 36.0808 36.1505 36.4986 36.8121 36.9513 37.1290 37.3489 37.5321 37.6370 37.6979 37.9458 38.0703 38.2298 38.4586 38.6235 38.8483 38.8906 39.0103 39.2124 39.4051 39.6245 39.6533 40.0328 40.1750 40.4963 40.6721 40.7956 40.9684 41.1871 41.3494 41.6069 41.7136 41.7718 41.8997 42.0520 42.0860 42.4556 42.5291 42.6888 42.8193 42.8799 43.0653 43.2358 43.4399 43.4976 43.5793 43.7429 43.9277 44.1005 44.2852 44.5943 44.7861 44.8448 44.9524 45.1537 45.4143 45.5207 45.5892 45.7022 46.1740 46.2584 46.3860 46.4774 46.6127 46.7790 47.1217 47.2711 47.5509 47.7345 47.8088 47.8686 47.9886 48.1258 48.5143 48.9033 48.9944 49.2771 49.6298 49.8786 49.9406 50.2440 50.5055 50.6303 50.7939 50.8410 51.0757 51.5717 51.9953 52.0426 52.4174 52.6344 53.1275 53.4849 53.7826 54.0151 54.2749 54.8328 55.1894 55.2612 55.4831 55.9974 56.1148 56.6341 56.8161 56.9887 57.4742 57.5049 57.7258 58.2555 58.3630 58.5777 58.8952 59.0084 59.5072 59.6954 59.7974 60.1305 60.2053 60.5049 60.8722 61.0876 61.1963 61.3068 61.9558 62.4756 62.4992 62.7982 63.1746 63.2604 63.6653 63.9449 64.1986 64.4570 64.7108 65.0293 65.1087 65.6861 65.9071 66.3340 66.4929 66.5583 67.1967 67.6383 67.8479 68.2586 68.9726 69.1147 69.6707 69.8261 70.2399 70.4228 70.9963 71.1630 71.4072 71.5592 71.8400 71.9607 72.1983 72.5421 72.6743 72.8040 73.0997 73.2694 73.6066 74.0041 74.2704 74.8036 75.0882 75.2128 75.5325 75.8609 75.9440 76.6729 76.7308 77.0485 77.3771 77.4258 77.7050 77.8422 77.9224 78.2211 78.3173 78.5200 78.6010 78.7273 78.7878 79.1715 79.2542 79.3690 79.5059 79.5900 79.8100 79.8632 80.1608 80.2771 80.4039 80.5036 80.6785 80.8380 80.8759 81.0652 81.4894 81.6270 81.7370 81.9545 82.0566 82.3915 82.5415 82.5923 82.6718 82.7811 83.0317 83.0997 83.1967 83.3524 83.5180 83.7602 83.9456 84.0436 84.2565 84.4507 84.5646 84.8613 84.9735 85.1123 85.2075 85.3573 85.5331 85.5713 85.7353 86.1501 86.3543 86.4757 86.5634 86.6533 86.8764 87.0770 87.0947 87.2449 87.4807 87.6810 87.8511 87.9899 88.0468 88.3034 88.4162 88.5536 88.6865 88.9600 89.0934 89.2016 89.4644 89.5866 89.8166 90.0516 90.3088 90.4023 90.5679 90.6604 90.8179 91.0069 91.2046 91.3480 91.5436 91.9288 92.0441 92.3282 92.6385 92.7983 92.8279 92.9165 93.0319 93.1087 93.3599 93.5679 93.9346 93.9597 94.0742 94.4404 94.5169 94.6327 94.7365 94.9591 95.0265 95.3178 95.4279 95.4974 95.6147 95.7880 96.0001 96.0831 96.3521 96.5128 96.5835 96.7489 97.0207 97.2685 97.3296 97.5116 97.5950 97.8028 97.9399 98.1768 98.2972 98.3406 98.5517 98.7675 98.9267 99.2159 99.4093 99.4878 99.6179 99.8633 100.0881 100.1135 100.2448 100.4435 100.6191 100.6948 100.8564 101.2443 101.5813 101.7638 101.8657 101.9372 102.2313 102.4853 102.5025 102.6710 102.9594 103.2578 103.4427 103.5659 103.7184 103.8084 103.9501 104.3576 104.5505 104.7048 104.8896 105.2051 105.3279 105.3565 105.5667 105.8429 106.1453 106.4913 106.5505 106.7978 107.0255 107.2978 107.3884 107.6028 107.7932 107.9566 108.1946 108.4101 108.5776 108.7511 108.9567 109.1395 109.2449 109.6450 109.8116 109.9260 110.1035 110.3910 110.6181 110.7828 111.1433 111.2793 111.3892 111.5598 111.8267 111.8767 111.9295 112.0987 112.2777 112.4257 112.5855 113.0606 113.1159 113.3416 113.5534 113.6118 113.7043 113.9374 114.2189 114.3138 114.4724 114.6501 114.7276 115.0413 115.1106 115.2568 115.2967 115.5308 115.6484 115.8962 116.0755 116.3174 116.4163 116.7628 117.0015 117.1275 117.4050 117.6154 117.8812 118.0283 118.1679 118.3305 118.4331 118.6302 118.6764 118.7771 118.9105 119.2574 119.3726 119.6040 119.8392 120.0632 120.3589 120.5587 120.8899 120.9479 121.0593 121.4910 121.8644 122.2245 122.4574 122.6393 122.7982 123.1228 123.2836 123.6281 123.8231 124.3040 124.5058 124.6158 124.9490 125.2707 125.4469 125.7038 125.8462 126.0443 126.6337 126.9517 127.3960 127.9862 128.0352 128.4178 128.5716 128.9041 129.0816 129.1626 129.2708 129.6432 129.8798 130.0989 130.3391 130.6501 130.9842 131.1402 131.4268 131.8457 131.9974 132.1330 132.2437 132.7101 132.9397 133.0413 133.3372 133.5100 133.6357 133.7928 134.0340 134.2942 134.8843 135.0426 135.5537 135.8375 136.0656 136.5248 136.8241 137.1910 137.5680 137.6381 137.7517 138.2648 138.7866 138.9902 139.1647 139.7626 140.0237 140.2514 140.3645 141.2812 141.3612 141.4232 141.7232 141.9432 142.2213 142.3889 142.8741 143.0140 143.2184 143.7069 143.9207 144.0219 144.1376 144.2733 144.5070 144.6972 145.2521 145.3905 145.6076 145.7287 146.1016 146.4588 146.6361 146.9761 147.0954 147.3596 147.7278 147.7809 148.0484 148.2082 148.6743 148.7040 148.9512 149.2539 149.5726 149.6843 149.8429 150.0624 150.2553 150.3641 150.7168 151.0449 151.2859 151.5097 151.5913 152.0625 152.3654 152.6111 152.7206 153.0595 153.8375 153.9088 154.3630 154.7110 155.0320 155.4098 155.5581 156.0663 156.1088 156.3407 156.6244 156.9108 156.9477 157.4235 157.6213 157.8971 158.4135 158.4569 158.8728 158.9277 159.5256 159.8006 160.1891 160.3296 160.7908 161.3702 161.9788 162.2326 162.5358 162.8085 164.0230 164.2828 165.3542 167.4914 168.8249 170.3926 171.0779 171.4330 173.0013 173.3991 173.8437 174.7744 177.4149 177.5824 178.9641 179.9692 180.9617 181.8914 182.2477 184.1085 185.2812 188.8116 188.9611 189.5680 190.9007 192.5969 194.4782 194.8133 195.7816 198.3231 198.9500 202.3835 206.6460 619.3498 627.1184 631.2594 634.7791 635.3379 636.0456 637.3052 639.6912 642.9204 645.0246 646.3849 647.2389 647.5254 649.2663 649.8295 659.3583 892.9308 901.7169 1199.8981 1201.7371 1208.9883 -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 O O O N N 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 -0.456074 -0.266583 -0.439615 -0.411001 -0.108187 0.372941 0.050300 0.175145 -0.337306 -0.311757 -0.303559 0.361188 -0.061341 -0.098813 -0.157391 -0.114168 -0.027492 -0.148655 0.417314 -0.212491 -0.112771 0.047291 0.107443 0.105678 0.115692 0.098252 0.088518 0.099841 0.072542 0.098178 0.096070 0.179468 0.135906 0.136588 0.143094 0.108757 0.095459 0.102435 0.109723 0.116063 0.133318 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 O O O N N 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 8.4561 8.2666 8.4396 7.4110 7.1082 5.6271 5.9497 5.8249 6.3373 6.3118 6.3036 5.6388 6.0613 6.0988 6.1574 6.1142 6.0275 6.1487 5.5827 6.2125 6.1128 0.9527 0.8926 0.8943 0.8843 0.9017 0.9115 0.9002 0.9275 0.9018 0.9039 0.8205 0.8641 0.8634 0.8569 0.8912 0.9045 0.8976 0.8903 0.8839 0.8667 8.0000 8.0000 8.0000 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 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 -0.4561 -0.2666 -0.4396 -0.4110 -0.1082 0.3729 0.0503 0.1751 -0.3373 -0.3118 -0.3036 0.3612 -0.0613 -0.0988 -0.1574 -0.1142 -0.0275 -0.1487 0.4173 -0.2125 -0.1128 0.0473 0.1074 0.1057 0.1157 0.0983 0.0885 0.0998 0.0725 0.0982 0.0961 0.1795 0.1359 0.1366 0.1431 0.1088 0.0955 0.1024 0.1097 0.1161 0.1333 2.0760 2.1304 2.0614 3.0297 3.2527 3.5994 3.8072 4.2969 3.9826 3.9382 3.9623 3.9387 3.6746 3.8090 3.9586 3.9440 3.8134 3.9337 4.2491 3.9069 3.8297 1.0313 1.0073 1.0023 0.9998 1.0083 1.0133 1.0047 1.0076 1.0058 0.9999 1.0118 1.0114 1.0101 1.0010 0.9938 1.0036 0.9988 1.0124 0.9889 0.9920 2.0760 2.1304 2.0614 3.0297 3.2527 3.5994 3.8072 4.2969 3.9826 3.9382 3.9623 3.9387 3.6746 3.8090 3.9586 3.9440 3.8134 3.9337 4.2491 3.9069 3.8297 1.0313 1.0073 1.0023 0.9998 1.0083 1.0133 1.0047 1.0076 1.0058 0.9999 1.0118 1.0114 1.0101 1.0010 0.9938 1.0036 0.9988 1.0124 0.9889 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 2.0570 1.2570 0.8681 1.9489 0.8869 1.8841 1.2004 1.1250 0.9426 0.9367 0.8715 0.9186 0.9200 0.9302 1.0023 0.9864 0.9930 0.9795 0.9940 0.9823 0.9943 0.9868 1.0030 0.9967 0.8986 1.3803 1.3693 1.4834 0.8844 1.4650 0.9732 1.3766 0.9754 1.3943 0.9631 0.9844 0.9718 0.9939 0.9902 0.9772 0.9786 0.9801 0 7 1 18 1 20 2 18 3 5 3 11 4 7 4 11 4 31 5 6 5 7 5 8 6 9 6 10 6 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 14 13 15 13 18 14 17 14 32 15 16 15 33 16 17 16 19 17 34 19 35 19 36 19 37 20 38 20 39 20 40 -0.021321675 -957.102301964780 -2.91508 5.20596 2.29088 7.99561 -8.79332 -0.79771 -5.84671 5.23756 -0.60914 2.50111 6.35731