Orca 4.2.1 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:15,16,10,22,17,20,13,14,19,21,8,9,6,18,7,11,12,5,3,4,1,2/E:(1,2)(7,8)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s18;s19;s2s20;s1;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s22;s22;/rC:-3.8254,.3089,-.4722;.677,-3.2006,-.3651;-1.363,-1.6465,-.8089;-2.6453,-.0386,1.392;-.3176,.2606,-.2585;-1.5725,.9606,-.5336;.8759,.9888,.0133;1.59,1.5216,-1.0634;1.3039,1.1393,1.3336;-1.5198,2.4344,-.1503;-.3277,-1.0739,-.4809;-2.7128,.3211,.2438;2.7649,2.216,-.7957;2.4873,1.8362,1.5613;1.128,1.3189,-2.4748;.5435,.5416,2.4766;3.2115,2.3704,.5076;.9064,-1.8606,-.3186;2.2471,-1.6447,-.1776;2.8617,-2.9234,-.132;1.8565,-3.8244,-.2467;-5.0125,-.1665,.166;-1.8022,.8878,-1.6001;-.7822,2.9765,-.7391;-2.4887,2.8894,-.3541;-1.2942,2.5784,.9055;3.3356,2.6333,-1.6157;2.8435,1.959,2.5764;1.0769,.2603,-2.7358;.1379,1.7403,-2.6554;1.8113,1.7942,-3.176;1.0332,.7688,3.4219;-.4773,.917,2.5296;.476,-.5443,2.393;4.1297,2.9088,.7024;2.7644,-.7033,-.1216;3.9123,-3.1369,-.0278;1.8367,-4.9022,-.2555;-5.2742,.446,1.0282;-4.9074,-1.2056,.4762;-5.8003,-.0932,-.5776; 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 Number of auxiliary basis functions 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1914.6085045754 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.914e-06 Time for diagonalization 0.337 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.522 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:15,16,10,22,17,20,13,14,19,21,8,9,6,18,7,11,12,5,3,4,1,2/E:(1,2)(7,8)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s18;s19;s2s20;s1;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s22;s22;/rC:-3.8254,.3089,-.4722;.677,-3.2006,-.3651;-1.363,-1.6465,-.8089;-2.6453,-.0386,1.392;-.3176,.2606,-.2585;-1.5725,.9606,-.5336;.8759,.9888,.0133;1.59,1.5216,-1.0634;1.3039,1.1393,1.3336;-1.5198,2.4344,-.1503;-.3277,-1.0739,-.4809;-2.7127,.3211,.2438;2.7649,2.216,-.7957;2.4873,1.8362,1.5613;1.128,1.3189,-2.4748;.5435,.5416,2.4766;3.2115,2.3704,.5076;.9064,-1.8606,-.3186;2.2471,-1.6447,-.1776;2.8617,-2.9234,-.132;1.8565,-3.8244,-.2467;-5.0125,-.1665,.166;-1.8022,.8878,-1.6001;-.7822,2.9765,-.7391;-2.4887,2.8894,-.3541;-1.2942,2.5784,.9055;3.3356,2.6333,-1.6157;2.8435,1.959,2.5764;1.0769,.2603,-2.7358;.1379,1.7403,-2.6554;1.8113,1.7942,-3.176;1.0332,.7688,3.4219;-.4773,.917,2.5296;.476,-.5443,2.393;4.1297,2.9088,.7024;2.7644,-.7033,-.1216;3.9123,-3.1369,-.0278;1.8367,-4.9022,-.2555;-5.2742,.446,1.0282;-4.9074,-1.2056,.4762;-5.8003,-.0932,-.5776; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 282.1861999999998 AuxInfo=1/0/N:15,16,10,22,17,20,13,14,19,21,8,9,6,18,7,11,12,5,3,4,1,2/E:(1,2)(7,8)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s18;s19;s2s20;s1;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s22;s22;/rC:-3.8254,.3089,-.4722;.677,-3.2006,-.3651;-1.363,-1.6465,-.8089;-2.6453,-.0386,1.392;-.3176,.2606,-.2585;-1.5725,.9606,-.5336;.8759,.9888,.0133;1.59,1.5216,-1.0634;1.3039,1.1393,1.3336;-1.5198,2.4344,-.1503;-.3277,-1.0739,-.4809;-2.7128,.3211,.2438;2.7649,2.216,-.7957;2.4873,1.8362,1.5613;1.128,1.3189,-2.4748;.5435,.5416,2.4766;3.2115,2.3704,.5076;.9064,-1.8606,-.3186;2.2471,-1.6447,-.1776;2.8617,-2.9234,-.132;1.8565,-3.8244,-.2467;-5.0125,-.1665,.166;-1.8022,.8878,-1.6001;-.7822,2.9765,-.7391;-2.4887,2.8894,-.3541;-1.2942,2.5784,.9055;3.3356,2.6333,-1.6157;2.8435,1.959,2.5764;1.0769,.2603,-2.7358;.1379,1.7403,-2.6554;1.8113,1.7942,-3.176;1.0332,.7688,3.4219;-.4773,.917,2.5296;.476,-.5443,2.393;4.1297,2.9088,.7024;2.7644,-.7033,-.1216;3.9123,-3.1369,-.0278;1.8367,-4.9022,-.2555;-5.2742,.446,1.0282;-4.9074,-1.2056,.4762;-5.8003,-.0932,-.5776; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.4s) GEPOL surface points 1576 GEPOL Volume 2115.7195 GEPOL Surface-area 1056.6667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1015.00612656 1914.60850458 -2929.61463114 -5187.98168434 2258.36705320 -0.03919723 -2025.69080889 1010.68468233 2.00427576 80.000130008361 80.000130008361 160.000260016722 -97.177480083361 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 -525.5611 -524.8709 -523.2042 -522.8540 -393.7280 -283.4434 -283.0331 -281.4530 -281.2718 -281.2583 -280.8545 -280.7464 -280.1518 -280.1401 -280.0746 -279.7701 -279.7018 -279.6386 -279.6278 -279.5887 -279.4070 -279.2879 -34.0723 -33.7597 -32.0967 -31.1883 -29.4471 -26.7746 -25.4000 -25.0209 -24.7167 -24.1366 -23.8113 -22.9734 -22.2231 -21.6548 -21.0906 -20.2939 -19.7450 -19.2350 -18.8647 -18.4356 -18.1614 -17.8533 -17.3463 -16.8364 -16.4167 -16.1599 -15.9040 -15.8758 -15.6635 -15.6354 -14.8402 -14.7924 -14.3945 -14.3623 -14.2419 -14.0105 -13.8234 -13.7378 -13.6909 -13.6167 -13.5266 -13.1856 -13.1227 -12.9908 -12.6832 -12.6098 -12.3982 -12.2574 -12.0157 -11.9569 -11.1910 -10.6138 -10.5949 -10.4410 -9.8303 -9.2444 -9.0737 -8.9093 0.7714 1.4057 1.7126 2.4029 3.1693 3.2586 3.9269 3.9354 4.0892 4.1748 4.4256 4.5718 4.8119 4.8742 4.9665 5.1389 5.2349 5.4074 5.4343 5.5717 5.6543 5.7215 5.8439 5.9036 6.0641 6.2121 6.2539 6.3029 6.4291 6.6256 6.7190 6.9106 6.9381 7.2462 7.5198 7.6586 7.6979 7.9353 8.0992 8.3248 8.3846 8.5572 8.6497 8.8437 8.9187 9.0211 9.0830 9.2714 9.3375 9.4308 9.5135 9.7160 9.9090 10.1601 10.2266 10.2643 10.3310 10.5605 10.5987 10.6496 10.7642 10.8951 11.2128 11.3968 11.5254 11.6476 11.7514 11.9983 12.1475 12.1973 12.2686 12.3842 12.4578 12.6354 12.6725 12.8147 13.0261 13.1534 13.2330 13.2849 13.3195 13.4493 13.6592 13.7158 13.8012 13.8785 13.9715 14.1980 14.2522 14.3628 14.4340 14.5207 14.6378 14.7606 14.8774 14.9851 15.1015 15.1448 15.3695 15.4597 15.5348 15.6790 15.7784 15.8951 16.1321 16.3266 16.3932 16.5294 16.5449 16.7033 16.7076 16.9168 17.0907 17.1174 17.2541 17.6573 17.7169 17.8735 17.9444 18.1859 18.3704 18.4451 18.8482 19.0214 19.0618 19.2031 19.6459 19.7454 19.8521 20.0732 20.1779 20.3358 20.3899 20.5211 20.7633 20.9858 21.1847 21.3240 21.5004 21.7172 21.8397 22.1338 22.2086 22.3705 22.4362 22.7466 22.8913 22.9882 23.1354 23.2663 23.5439 23.7698 23.9151 23.9996 24.1039 24.3113 24.6224 24.7969 25.0115 25.1601 25.2290 25.3019 25.6025 25.6734 25.7611 26.1196 26.1864 26.2648 26.4177 26.5137 26.7778 26.8716 27.1147 27.2767 27.5378 27.6410 27.7890 28.2148 28.2946 28.5759 28.6706 28.7417 28.8459 29.0567 29.2812 29.3527 29.5446 29.6560 29.8498 30.1026 30.2009 30.3045 30.4050 30.5480 30.7114 30.8727 31.0555 31.1378 31.2879 31.4136 31.6146 31.8541 31.8833 32.0904 32.2916 32.6117 32.6418 32.7369 32.8384 33.0435 33.3223 33.3406 33.5213 33.6468 33.8348 33.9405 34.0126 34.2423 34.3235 34.6598 34.9813 35.0585 35.2548 35.6453 35.8059 35.8556 36.0955 36.2483 36.4571 36.6128 36.7618 36.9659 37.0391 37.1430 37.4749 37.5684 37.7532 37.8132 38.0860 38.3286 38.4163 38.5179 38.9066 39.0700 39.3889 39.4129 39.5239 39.7078 39.7929 39.9238 40.2043 40.3145 40.5495 40.6542 40.6984 40.9402 41.0492 41.3140 41.4768 41.8353 41.9602 42.1266 42.3736 42.3924 42.4047 42.6525 42.8287 42.9615 43.1288 43.3096 43.3831 43.4842 43.7174 43.8785 43.9764 44.2370 44.3796 44.4777 44.6515 44.7390 44.9060 45.1441 45.2897 45.4472 45.5967 46.0273 46.1993 46.3114 46.4069 46.6726 47.0474 47.0740 47.2851 47.4691 47.7692 47.9276 48.2815 48.4011 48.5413 48.8120 49.0755 49.3080 49.3375 49.5383 49.8755 50.0775 50.3125 50.3405 50.6917 50.7409 50.8824 51.1405 51.5478 51.9690 52.2642 52.4185 52.8491 53.0063 53.2914 53.5111 53.7308 54.0022 54.1382 54.2172 54.4878 54.8086 55.0286 55.1272 55.2694 55.4332 55.9879 56.4178 56.8067 56.8636 56.9833 57.2352 57.4585 57.7914 57.8648 58.0581 58.1527 58.5151 58.6943 58.8987 59.3092 59.7743 59.9180 60.3079 60.6306 60.7695 61.3431 61.4559 61.7450 61.8649 62.1875 62.6067 62.9783 63.1640 63.2938 64.2449 64.5781 64.7720 64.9053 65.1771 65.6224 66.0007 66.1649 66.5911 66.7286 67.0203 67.3925 67.6755 67.8230 67.9500 68.2278 68.6960 68.9462 69.1622 69.7065 69.9771 70.0046 70.3806 70.7102 71.0322 71.3188 71.5388 71.9482 72.1865 72.4518 72.5598 72.7158 73.0236 73.4093 73.8854 74.0096 74.4027 74.5513 74.6771 75.0317 75.2261 75.4255 75.5946 75.7231 75.9176 76.1372 76.2725 76.6080 76.7576 77.1014 77.3043 77.5836 77.7150 78.0735 78.2120 78.4272 78.7619 78.8867 78.9819 79.0845 79.3475 79.4614 79.5308 79.7375 79.9268 80.1855 80.4461 80.5412 80.7462 80.8537 80.9735 81.0645 81.2155 81.4625 81.5297 81.6265 81.8417 81.9216 82.0221 82.1159 82.3360 82.5502 82.6273 82.7253 82.8941 83.0847 83.1876 83.5054 83.6484 83.8582 83.9120 84.0107 84.3619 84.5563 84.6621 84.8099 84.9590 85.1840 85.3540 85.5506 85.6112 85.7504 85.8733 86.0854 86.2127 86.3077 86.5716 86.7396 86.7808 86.9789 87.0960 87.1466 87.2588 87.4735 87.6061 87.8929 88.0845 88.1887 88.2827 88.3897 88.6296 88.6507 88.8056 89.0741 89.2570 89.4478 89.6670 89.7203 89.9334 90.0548 90.1259 90.1744 90.5809 90.6387 90.7108 91.1921 91.3245 91.4115 91.6057 91.7034 91.8901 92.2055 92.2613 92.3831 92.5447 92.7052 92.8089 93.0659 93.1804 93.4633 93.5015 93.6718 93.8587 94.0444 94.1471 94.2877 94.4310 94.7218 94.8412 95.1076 95.3167 95.5189 95.6648 95.7052 95.8273 96.1358 96.2482 96.3894 96.4986 96.6860 96.8919 96.9489 97.0678 97.3082 97.4260 97.5467 97.5876 97.9196 98.0202 98.1168 98.4023 98.5446 98.7556 98.8645 99.2415 99.4541 99.4924 99.5234 99.7374 99.9612 100.1319 100.1623 100.2551 100.3802 100.5762 100.7221 100.9287 101.1339 101.4188 101.5197 101.6507 101.7923 101.9853 102.2941 102.3815 102.5611 102.6537 102.9162 103.1240 103.1656 103.4744 103.5861 103.9166 104.0675 104.3621 104.6294 104.8051 104.8855 105.0922 105.5576 105.6790 106.0881 106.1073 106.2953 106.6009 106.8368 106.8601 107.1109 107.3291 107.4488 107.5931 107.6879 107.8885 108.2574 108.5168 108.7095 108.8994 109.0036 109.1872 109.2911 109.5018 109.5586 109.8408 110.3386 110.7094 110.8593 111.2798 111.3153 111.6973 111.8452 111.9924 112.1418 112.3905 112.5341 112.6837 112.7930 112.9659 113.0458 113.1148 113.3397 113.5683 113.7087 114.0982 114.1720 114.2830 114.3780 114.5637 114.7600 114.9604 115.1186 115.5307 115.9658 116.1042 116.1724 116.3472 116.5091 116.6270 116.7080 116.9226 116.9799 117.1626 117.5157 117.8434 117.9668 118.0985 118.3046 118.3475 118.6668 118.8245 119.0498 119.1208 119.3529 119.6844 119.8535 120.1668 120.2014 120.4029 120.5208 120.6310 120.7150 121.0504 121.0818 121.2952 121.5654 121.8449 122.0584 122.3836 122.8477 123.0302 123.4682 124.0196 124.2623 124.4398 124.5215 124.9680 125.2538 125.5770 125.7419 125.7795 126.2621 126.5401 126.6522 127.4550 127.5456 127.7419 128.0862 128.1812 128.4929 128.7854 128.9489 129.1943 129.5902 129.6578 130.1350 130.2017 130.4607 130.7549 130.9556 131.2956 131.6831 131.7805 131.9349 132.5510 133.0013 133.4620 133.6430 133.7136 133.9357 134.3445 134.3846 134.8323 135.0916 135.2811 135.4513 136.1707 136.5856 137.0303 137.3933 137.5878 137.8225 138.3453 138.6522 138.8915 139.0411 139.2745 139.6184 140.0426 140.4387 141.0628 141.1883 141.4780 141.5938 141.7101 141.8735 142.4232 142.8273 143.0034 143.8061 144.1283 144.1586 144.3029 144.5846 144.8319 145.0881 145.5370 145.6235 145.8111 146.0183 146.3010 146.4885 146.5664 146.7079 146.8420 147.1619 147.1917 147.2835 147.7562 147.8135 148.1770 148.6464 148.7964 149.0161 149.3530 149.5585 149.8856 150.0519 150.1335 150.6580 150.9355 151.0256 151.4872 151.6037 152.1844 152.5836 152.8363 153.1350 153.2833 153.4524 153.9481 154.1249 154.2972 154.3690 154.9263 154.9523 155.0103 155.3275 156.0761 156.6860 157.0319 157.0763 157.4486 157.6888 158.0895 158.2085 158.8215 158.9490 159.2421 159.6995 160.1526 160.6085 160.8587 161.9588 162.1730 162.2507 163.6732 164.2413 164.7520 165.1106 166.6968 167.0137 167.3655 168.0026 168.8106 169.9970 170.6448 171.4739 171.9908 172.6799 174.7866 175.4006 176.8359 177.7987 178.8941 179.0824 179.3989 180.9708 181.8733 184.2783 184.7885 185.3329 186.0557 187.7041 187.9113 188.7979 189.1046 189.8284 191.0038 192.3849 193.1306 195.1247 196.9503 199.1582 199.5879 202.1739 203.9091 205.3180 206.3472 624.2516 625.8065 633.4027 634.1641 635.0260 636.8426 637.2152 637.8009 638.8345 640.7822 644.5711 645.4729 648.6871 649.2822 649.8691 652.8762 658.4098 910.1180 1199.9829 1201.1003 1208.4224 1209.3302 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 -0.287903 -0.265151 -0.522471 -0.462676 0.041250 0.049921 0.101000 -0.244985 -0.175211 -0.267313 0.334705 0.414149 -0.044728 -0.056906 -0.239794 -0.243881 -0.182691 0.197294 -0.201819 -0.223938 0.014552 -0.125910 0.101134 0.112128 0.119386 0.114096 0.139981 0.139978 0.105301 0.103513 0.103162 0.101358 0.099420 0.099610 0.161250 0.164104 0.177952 0.183785 0.117423 0.117776 0.131149 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 8.2879 8.2652 8.5225 8.4627 6.9587 5.9501 5.8990 6.2450 6.1752 6.2673 5.6653 5.5859 6.0447 6.0569 6.2398 6.2439 6.1827 5.8027 6.2018 6.2239 5.9854 6.1259 0.8989 0.8879 0.8806 0.8859 0.8600 0.8600 0.8947 0.8965 0.8968 0.8986 0.9006 0.9004 0.8388 0.8359 0.8220 0.8162 0.8826 0.8822 0.8689 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 -0.2879 -0.2652 -0.5225 -0.4627 0.0413 0.0499 0.1010 -0.2450 -0.1752 -0.2673 0.3347 0.4141 -0.0447 -0.0569 -0.2398 -0.2439 -0.1827 0.1973 -0.2018 -0.2239 0.0146 -0.1259 0.1011 0.1121 0.1194 0.1141 0.1400 0.1400 0.1053 0.1035 0.1032 0.1014 0.0994 0.0996 0.1612 0.1641 0.1780 0.1838 0.1174 0.1178 0.1311 2.1337 2.2896 1.9896 2.0326 3.0269 3.8302 3.2757 3.8886 3.8648 3.9415 4.1948 4.1482 3.7978 3.7945 3.9529 3.9483 3.9537 3.3731 3.9233 3.9358 3.9149 3.8632 1.0343 0.9982 1.0101 0.9975 1.0022 1.0020 0.9972 0.9972 1.0048 1.0068 1.0133 0.9969 0.9893 1.0031 0.9923 0.9858 0.9928 0.9930 0.9950 2.1337 2.2896 1.9896 2.0326 3.0269 3.8302 3.2757 3.8886 3.8648 3.9415 4.1948 4.1482 3.7978 3.7945 3.9529 3.9483 3.9537 3.3731 3.9233 3.9358 3.9149 3.8632 1.0343 0.9982 1.0101 0.9975 1.0022 1.0020 0.9972 0.9972 1.0048 1.0068 1.0133 0.9969 0.9893 1.0031 0.9923 0.9858 0.9928 0.9930 0.9950 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.2267 0.8669 0.9875 1.1464 1.8428 1.8964 0.8940 0.8866 1.2687 0.9343 0.9297 1.0027 1.2810 1.2965 1.4034 1.0037 1.4027 0.9902 0.9803 0.9818 0.9800 0.9667 1.4143 0.9863 1.4179 0.9861 0.9911 0.9807 0.9857 0.9925 0.9806 0.9888 0.9883 1.4808 1.3009 0.9701 1.6662 0.9678 0.9611 0.9816 0.9782 0.9792 0 11 0 21 1 17 1 20 2 10 3 11 4 5 4 6 4 10 5 9 5 11 5 22 6 7 6 8 7 12 7 14 8 13 8 15 9 23 9 24 9 25 10 17 12 16 12 26 13 16 13 27 14 28 14 29 14 30 15 31 15 32 15 33 16 34 17 18 18 19 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.023836868 -1015.029963432447 -0.16051 1.78460 1.62409 11.79415 -10.14707 1.64709 0.65537 -1.07098 -0.41561 2.35017 5.97366