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 O N 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 1 1 1 1 2 3 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1135,-.4413,-.1615;3.1781,-1.3535,1.058;-4.2658,2.947,.2123;-4.7206,.9138,1.0762;-4.2207,1.19,-1.1272;-2.6572,-.6944,-1.445;-4.0911,-.2108,-1.448;-.8004,-.6864,.0508;1.8792,-1.1191,.6697;-.256,-.1752,1.2275;.0098,-1.4161,-.8135;1.0769,-.3839,1.5319;1.3441,-1.6392,-.4973;4.1913,-1.2919,.1372;-4.4133,1.6211,.1326;5.2577,-2.1614,.3245;4.2025,-.375,-.9077;-4.467,3.5701,1.4882;6.3404,-2.1139,-.5416;5.2869,-.3483,-1.7732;6.3583,-1.2137,-1.5982;-3.27,3.4259,2.3995;-2.0764,-.1726,-2.2137;-2.6446,-1.7634,-1.6812;-4.501,-.3878,-2.4419;-4.6927,-.7954,-.7547;-.8805,.3977,1.9019;-.3764,-1.8347,-1.7328;1.492,.024,2.4446;1.9528,-2.2238,-1.1754;-3.8793,1.8535,-1.8069;5.239,-2.8686,1.1441;3.3807,.3146,-1.0522;-5.3743,3.1886,1.9589;-4.6368,4.6195,1.2522;7.169,-2.7934,-.3909;5.2924,.3641,-2.5879;7.1999,-1.1843,-2.277;-3.4444,4.0071,3.3058;-3.0947,2.3929,2.6981;-2.3644,3.8095,1.9292; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1683.4461021335 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 7.073e-06 Time for diagonalization 0.417 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.360 sec Total time needed 0.783 sec 8 8 8 8 7 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1135,-.4413,-.1615;3.1781,-1.3535,1.058;-4.2658,2.947,.2123;-4.7206,.9138,1.0762;-4.2207,1.19,-1.1272;-2.6572,-.6944,-1.445;-4.0911,-.2108,-1.448;-.8004,-.6864,.0508;1.8792,-1.1191,.6697;-.256,-.1752,1.2275;.0098,-1.4161,-.8135;1.0769,-.3839,1.5319;1.3441,-1.6392,-.4973;4.1913,-1.2919,.1372;-4.4133,1.6211,.1326;5.2577,-2.1614,.3245;4.2025,-.375,-.9077;-4.467,3.5701,1.4882;6.3404,-2.1139,-.5416;5.2869,-.3483,-1.7732;6.3583,-1.2137,-1.5982;-3.27,3.4259,2.3995;-2.0764,-.1726,-2.2137;-2.6446,-1.7634,-1.6812;-4.501,-.3878,-2.4419;-4.6927,-.7954,-.7547;-.8805,.3977,1.9019;-.3764,-1.8347,-1.7328;1.492,.024,2.4446;1.9528,-2.2238,-1.1754;-3.8793,1.8535,-1.8069;5.239,-2.8686,1.1441;3.3807,.3146,-1.0522;-5.3743,3.1886,1.9589;-4.6368,4.6195,1.2522;7.169,-2.7934,-.3909;5.2924,.3641,-2.5879;7.1999,-1.1843,-2.277;-3.4444,4.0071,3.3058;-3.0947,2.3929,2.6981;-2.3644,3.8095,1.9292; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.1135,-.4413,-.1615;3.1781,-1.3535,1.058;-4.2658,2.947,.2123;-4.7206,.9138,1.0762;-4.2207,1.19,-1.1272;-2.6572,-.6944,-1.445;-4.0911,-.2108,-1.448;-.8004,-.6864,.0508;1.8792,-1.1191,.6697;-.256,-.1752,1.2275;.0098,-1.4161,-.8135;1.0769,-.3839,1.5319;1.3441,-1.6392,-.4973;4.1913,-1.2919,.1372;-4.4133,1.6211,.1326;5.2577,-2.1614,.3245;4.2025,-.375,-.9077;-4.467,3.5701,1.4882;6.3404,-2.1139,-.5416;5.2869,-.3483,-1.7732;6.3583,-1.2137,-1.5982;-3.27,3.4259,2.3995;-2.0764,-.1726,-2.2137;-2.6446,-1.7634,-1.6812;-4.501,-.3878,-2.4419;-4.6927,-.7954,-.7547;-.8805,.3977,1.9019;-.3764,-1.8347,-1.7328;1.492,.024,2.4446;1.9528,-2.2238,-1.1754;-3.8793,1.8535,-1.8069;5.239,-2.8686,1.1441;3.3807,.3146,-1.0522;-5.3743,3.1886,1.9589;-4.6368,4.6195,1.2522;7.169,-2.7934,-.3909;5.2924,.3641,-2.5879;7.1999,-1.1843,-2.277;-3.4444,4.0071,3.3058;-3.0947,2.3929,2.6981;-2.3644,3.8095,1.9292; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2439 GEPOL Volume 2038.2341 GEPOL Surface-area 1213.8075 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1015.02020574 1683.44610213 -2698.46630787 -4725.77047315 2027.30416528 -0.04291508 -2025.65040890 1010.63020316 2.00434383 80.000016668189 80.000016668189 160.000033336378 -97.183365182700 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 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 -524.5310 -524.4880 -524.2287 -522.6938 -393.0678 -283.7907 -281.5135 -281.3942 -281.3357 -280.9862 -280.9841 -280.5185 -279.8323 -279.8018 -279.7933 -279.7825 -279.7688 -279.7252 -279.7205 -279.6798 -279.5873 -279.1723 -33.5879 -32.7866 -32.4411 -30.9197 -28.6162 -26.8707 -26.4781 -24.5821 -24.0317 -23.8464 -23.6376 -23.4400 -22.6662 -21.2938 -20.3592 -20.3135 -19.7325 -19.3442 -18.8604 -18.7547 -17.9107 -17.8039 -17.4405 -16.6623 -16.5013 -16.3536 -15.8813 -15.8012 -15.6888 -15.1822 -14.9571 -14.8358 -14.5832 -14.5309 -14.3423 -14.3263 -14.0620 -13.8664 -13.5947 -13.3987 -13.3340 -13.0360 -12.8011 -12.6584 -12.6444 -12.4050 -12.1225 -11.8681 -11.7742 -11.5333 -11.0906 -10.9509 -10.6188 -9.6916 -9.5946 -9.4027 -9.0377 -8.0143 1.3425 1.7255 1.8406 2.3534 3.2121 3.6140 3.7732 3.8612 4.0041 4.3735 4.4793 4.4976 4.6045 4.7916 4.9228 5.0000 5.1558 5.2384 5.4622 5.5998 5.6533 5.7384 5.8304 5.8749 5.9833 6.0174 6.1802 6.3408 6.4566 6.7602 6.8781 6.8920 7.1208 7.4040 7.7223 7.7834 7.8689 7.9444 7.9466 8.0693 8.1735 8.2934 8.3991 8.4681 8.6368 8.6491 8.7870 8.8902 8.9641 9.0799 9.2591 9.4846 9.5899 9.9080 10.0283 10.1511 10.1983 10.2794 10.3942 10.4867 10.6815 10.9434 11.0225 11.2017 11.3037 11.5238 11.5483 11.6561 11.7952 11.8998 12.0205 12.1701 12.3231 12.4274 12.5625 12.6978 12.7828 12.8759 12.9546 13.0710 13.1647 13.1787 13.3815 13.4666 13.5967 13.6221 13.7238 13.7788 13.9099 13.9783 14.0948 14.1167 14.1931 14.3124 14.3283 14.5019 14.6361 14.7771 14.9191 14.9663 15.1887 15.2486 15.3446 15.5630 15.6677 15.8282 15.8875 15.9728 16.0569 16.1325 16.1829 16.3930 16.5028 16.7265 16.7784 16.8093 17.1916 17.2683 17.3949 17.5207 17.7027 17.8447 18.0761 18.6375 18.6676 18.9179 18.9727 19.3670 19.5005 19.5713 19.7104 19.8119 19.8606 19.9941 20.1446 20.2144 20.4946 20.6692 20.7426 20.7672 20.9210 21.1184 21.2489 21.3353 21.6227 21.9167 21.9569 22.0843 22.2630 22.4903 22.5908 22.7711 22.9938 23.1548 23.3538 23.5068 23.8190 23.8698 23.9738 24.1058 24.4562 24.5673 24.6641 24.7917 24.8695 25.1790 25.2317 25.4267 25.5080 25.6748 25.9031 26.1021 26.3283 26.5435 26.7039 26.9160 27.0971 27.4666 27.5076 27.5824 27.7939 27.9932 28.1202 28.2562 28.3628 28.6465 28.6860 28.8556 29.0023 29.1962 29.2805 29.4992 29.6097 29.7272 29.9660 30.0062 30.1555 30.3567 30.5885 30.7328 31.0122 31.1166 31.3660 31.3774 31.5868 31.6105 31.9431 32.1190 32.1732 32.3805 32.5264 32.6457 32.7010 32.9898 33.0471 33.3434 33.4319 33.8487 33.9839 34.0784 34.3780 34.4540 34.7085 34.7816 34.9553 35.0875 35.3278 35.3698 35.5862 35.7455 35.9368 36.0621 36.1772 36.3317 36.5382 36.8350 36.9881 37.2270 37.3875 37.6165 37.6434 37.7721 37.8951 38.1081 38.2896 38.4534 38.7264 38.9221 39.0297 39.2408 39.3735 39.7137 39.7752 39.8913 40.0222 40.1458 40.4318 40.4352 40.5270 40.7431 40.7771 41.1437 41.2808 41.4662 41.6065 41.8091 41.9095 41.9891 42.3666 42.5852 42.6147 42.7669 42.8456 43.0226 43.3343 43.4608 43.5046 43.5154 43.8855 43.9083 44.0237 44.1876 44.3693 44.4117 44.5079 44.5934 44.8355 45.0883 45.2157 45.3758 45.5146 45.6315 45.7882 45.8435 46.2428 46.2887 46.6455 46.8360 46.9441 47.0563 47.2703 47.5542 47.9092 48.1975 48.2375 48.4953 48.6641 49.0233 49.2055 49.2555 49.5050 49.8740 50.0765 50.3724 50.7253 50.7298 51.6502 51.8662 51.9999 52.4369 52.7760 52.8350 53.0930 53.3589 53.7003 54.2083 54.4288 54.6657 54.8259 55.0067 55.2198 55.3022 55.5235 55.8140 56.1024 56.2252 56.5981 56.7187 56.9419 57.2381 57.4482 57.4945 57.6900 58.2121 58.3973 58.6082 59.1285 59.2708 59.5638 59.8726 60.2579 60.3396 60.4019 60.7166 60.9929 61.3379 61.5292 62.1925 62.7518 63.2056 63.5869 63.6828 63.7323 64.0412 64.5003 64.5648 64.7772 65.0467 65.2300 65.4814 65.9431 66.2624 66.6240 66.7957 67.0722 67.1667 67.5352 67.6234 67.7274 68.0200 68.3621 68.3739 68.9760 69.1025 69.3563 70.1917 70.5491 70.6782 71.5255 71.9467 72.3066 72.4183 72.7065 73.1085 73.4101 73.5894 73.7612 73.8413 74.1020 74.2458 74.5057 74.8112 75.0163 75.4192 75.5890 75.8256 76.1592 76.4552 76.6242 76.8328 76.9123 77.2374 77.3178 77.4758 77.6580 77.8835 78.0487 78.2261 78.2537 78.4296 78.5445 78.7583 78.8572 78.9758 79.2924 79.5474 79.6185 79.8478 80.0337 80.1669 80.4747 80.5071 80.6167 80.8775 81.1797 81.3084 81.4180 81.5482 81.6546 81.9253 82.1967 82.2574 82.4012 82.5270 82.6696 82.6956 83.0078 83.1851 83.4702 83.5574 83.7724 83.9783 84.0295 84.3802 84.4543 84.7813 84.8500 85.0009 85.2557 85.3451 85.4445 85.5805 85.6365 85.7851 85.8085 85.9091 86.0130 86.1262 86.2500 86.4700 86.7075 86.8288 86.9252 87.0290 87.3602 87.5007 87.5822 87.8878 88.1376 88.2038 88.2590 88.4154 88.6462 88.7330 88.7941 88.9315 89.0722 89.1465 89.2024 89.4657 89.5622 89.5890 89.7425 89.8524 89.9758 90.1071 90.1377 90.5911 90.7758 90.9872 91.2157 91.3611 91.7052 91.7368 92.0190 92.3109 92.4169 92.4708 92.4879 92.6093 92.6639 92.8722 93.1704 93.1943 93.3614 93.3943 93.7481 93.8079 93.8448 94.0749 94.1535 94.2246 94.6946 94.8366 94.8785 95.0354 95.2185 95.4747 95.7272 96.1291 96.2397 96.3548 96.5617 96.6866 96.7780 97.0076 97.1079 97.4114 97.5080 97.6995 97.7815 97.9991 98.2074 98.2881 98.5408 98.6811 98.8958 99.0054 99.2375 99.3589 99.4107 99.6212 99.9506 100.1922 100.1967 100.6075 100.7342 100.9117 101.0704 101.2812 101.5536 102.0841 102.3159 102.3871 102.4722 102.6303 102.8789 103.0546 103.3477 103.7088 103.9002 103.9226 104.3020 104.6843 104.8031 105.1742 105.3530 105.3979 105.5471 105.6453 105.7235 105.8729 106.0380 106.1488 106.3338 106.5035 106.6922 106.7141 106.9143 107.0319 107.0859 107.1821 107.3882 107.6286 107.7616 107.8511 108.0402 108.2943 108.3435 108.5695 108.7359 109.0262 109.1656 109.3112 109.6093 109.6972 109.9336 110.1366 110.3626 110.5841 110.9553 111.2242 111.2746 111.4290 111.9333 112.0658 112.1652 112.5271 112.8901 113.0406 113.2165 113.4105 113.5915 113.8856 113.9845 114.1128 114.1180 114.4763 114.6423 114.7539 115.0037 115.1261 115.5450 115.7999 115.9801 116.0899 116.2387 116.4375 116.7368 116.9488 117.2213 117.4278 117.6753 117.7991 117.9661 118.1812 118.2392 118.3027 118.4912 118.6208 118.8135 118.8696 119.0624 119.1390 119.3993 119.5415 119.6998 119.8195 119.9865 120.2158 120.2866 120.5129 120.8118 120.9968 121.0878 121.3033 121.5348 121.7542 122.1507 122.4251 122.7725 122.9104 122.9804 123.7827 123.9065 124.6046 124.8080 125.3640 125.7390 126.2384 126.3677 126.5464 126.6710 127.1310 127.3514 127.9705 128.1283 128.2625 128.3970 128.6094 128.9600 129.2357 129.4246 129.4871 129.6986 130.1583 130.3745 130.4764 130.7489 130.8562 131.1696 131.2810 131.4331 131.6531 131.9305 132.2394 132.3367 132.5862 132.8870 132.9532 133.2069 133.8079 134.0578 134.2898 134.5319 135.0077 135.3012 135.4965 135.6655 135.9564 136.6048 136.9157 137.2901 137.6143 137.8445 138.1132 138.4639 138.5134 138.5344 138.8648 139.2025 139.3742 139.8621 140.1305 140.3676 140.8074 141.3140 141.5519 142.1566 142.6909 143.2368 143.7845 143.9496 144.0834 144.2004 144.3379 144.4483 145.5799 145.8022 146.2852 146.8747 147.0729 147.5067 147.6873 147.8555 147.9375 148.1605 148.2331 148.3991 148.5150 148.7186 148.8091 149.0114 149.2163 149.4051 150.1360 150.2543 150.3390 150.5527 150.9043 151.2579 151.3546 151.5506 152.3280 152.6474 152.7333 152.9392 153.4182 153.8894 154.1250 154.7355 155.1759 155.3854 155.5772 155.9325 156.1877 156.4070 156.6742 156.8502 156.9656 157.1843 157.4905 157.7353 158.2896 158.3741 158.8340 159.9623 160.5729 161.3541 162.3380 163.0792 163.7026 163.9659 164.5412 167.1157 167.6880 168.2139 168.6829 168.9799 169.9886 170.1012 171.3819 172.2932 172.9185 174.1923 174.7024 176.6931 177.0517 178.1466 178.2848 178.6783 180.5968 181.4315 181.6673 182.5704 185.8124 185.8841 186.2523 186.8764 188.0299 188.8764 190.0947 191.1391 192.8757 193.0001 193.5113 193.9412 195.5077 195.6550 199.1169 201.6789 204.0901 205.6433 205.8797 206.6900 208.6436 617.9064 619.3531 630.7863 631.3426 632.9107 634.2034 634.8863 635.1481 636.7236 637.2359 637.4195 639.5133 642.4716 645.7029 646.6968 656.2107 657.8794 900.7950 1197.8057 1207.9803 1213.0368 1215.6606 -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 O N 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 -0.340266 -0.348225 -0.336644 -0.569017 -0.231673 0.029679 -0.038538 0.272621 0.256665 -0.201179 -0.184672 -0.227942 -0.217106 0.299768 0.524404 -0.257906 -0.200666 0.047923 -0.123658 -0.150771 -0.194911 -0.253354 0.109418 0.102450 0.108348 0.099476 0.148332 0.145516 0.146533 0.158456 0.175228 0.147140 0.158147 0.088511 0.107073 0.160683 0.162685 0.161096 0.097499 0.081446 0.087430 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 O N 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 8.3403 8.3482 8.3366 8.5690 7.2317 5.9703 6.0385 5.7274 5.7433 6.2012 6.1847 6.2279 6.2171 5.7002 5.4756 6.2579 6.2007 5.9521 6.1237 6.1508 6.1949 6.2534 0.8906 0.8975 0.8917 0.9005 0.8517 0.8545 0.8535 0.8415 0.8248 0.8529 0.8419 0.9115 0.8929 0.8393 0.8373 0.8389 0.9025 0.9186 0.9126 8.0000 8.0000 8.0000 8.0000 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 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 -0.3403 -0.3482 -0.3366 -0.5690 -0.2317 0.0297 -0.0385 0.2726 0.2567 -0.2012 -0.1847 -0.2279 -0.2171 0.2998 0.5244 -0.2579 -0.2007 0.0479 -0.1237 -0.1508 -0.1949 -0.2534 0.1094 0.1025 0.1083 0.0995 0.1483 0.1455 0.1465 0.1585 0.1752 0.1471 0.1581 0.0885 0.1071 0.1607 0.1627 0.1611 0.0975 0.0814 0.0874 2.0596 2.0492 2.0670 1.9226 3.1863 3.8342 3.9074 3.8172 3.6996 3.9551 3.8847 4.0355 3.9772 3.6721 4.3113 4.0011 3.8998 3.8546 3.8810 3.8907 3.9006 3.9062 0.9940 0.9943 1.0051 1.0243 1.0005 1.0052 1.0061 0.9959 1.0146 1.0082 0.9966 1.0110 0.9962 0.9881 0.9892 0.9895 1.0086 1.0155 1.0047 2.0596 2.0492 2.0670 1.9226 3.1863 3.8342 3.9074 3.8172 3.6996 3.9551 3.8847 4.0355 3.9772 3.6721 4.3113 4.0011 3.8998 3.8546 3.8810 3.8907 3.9006 3.9062 0.9940 0.9943 1.0051 1.0243 1.0005 1.0052 1.0061 0.9959 1.0146 1.0082 0.9966 1.0110 0.9962 0.9881 0.9892 0.9895 1.0086 1.0155 1.0047 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9046 1.0656 0.9137 0.9455 1.1705 0.8720 1.7689 0.8877 1.2973 0.9620 0.9690 0.9705 0.9780 0.9891 1.0080 1.3498 1.3565 1.3798 1.3865 1.4782 0.9808 1.4263 0.9703 0.9860 0.9638 1.3743 1.3431 1.4355 0.9852 1.4187 0.9707 0.9578 1.0019 0.9803 1.4022 0.9788 1.4128 0.9757 0.9826 0.9854 0.9890 0.9857 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.016683442 -1015.036889178029 -5.99038 6.29538 0.30500 6.90390 -6.25352 0.65038 -1.65388 -0.71079 -2.36467 2.47137 6.28172