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 O 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 1 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 4 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.2777,-1.7744,.6543;-.8898,-.337,-.974;5.1499,1.9857,.2054;3.0001,1.8035,.8376;-2.2935,-.8923,.7505;4.1262,.0749,-.1614;-3.4449,-.1426,.4756;-4.663,1.6358,-.6233;-3.4837,.922,-.4223;3.1606,-.9271,-.2396;.9948,-1.8742,.1147;-4.5966,-.487,1.1823;-5.8082,1.2783,.0819;1.8677,-.8084,.2639;-5.7669,.224,.9825;-4.6772,2.803,-1.5656;3.5433,-2.1176,-.8655;1.353,-3.0555,-.5026;2.6504,-3.1647,-.9871;-1.1462,-.9328,.0445;3.9982,1.3295,.3389;5.1877,3.3241,.6982;-2.6015,1.2161,-.9692;-4.5764,-1.3122,1.884;-6.7307,1.8247,-.0708;1.5368,.0842,.7704;-6.6562,-.0535,1.5328;-2.352,-1.5083,1.5493;4.5486,-2.2207,-1.2554;.6466,-3.8686,-.5991;-5.6478,2.9172,-2.0474;-4.4702,3.7344,-1.0344;-3.9234,2.7018,-2.3456;2.9671,-4.0783,-1.4713;5.0288,-.1603,-.549;6.1914,3.6849,.4938;5.0072,3.3611,1.7722;4.4684,3.9622,.1855; 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 1254 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 906 ENuc 1663.1770797656 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 7.114e-06 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.233 sec 8 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 1 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.2777,-1.7744,.6543;-.8898,-.337,-.974;5.1499,1.9857,.2054;3.0001,1.8035,.8376;-2.2935,-.8923,.7505;4.1262,.0749,-.1614;-3.4449,-.1426,.4756;-4.663,1.6358,-.6233;-3.4837,.922,-.4223;3.1606,-.9271,-.2396;.9948,-1.8742,.1147;-4.5966,-.487,1.1823;-5.8082,1.2783,.0819;1.8677,-.8084,.2639;-5.7669,.224,.9825;-4.6772,2.803,-1.5656;3.5433,-2.1176,-.8655;1.353,-3.0555,-.5026;2.6504,-3.1647,-.9871;-1.1462,-.9328,.0445;3.9982,1.3295,.3389;5.1877,3.3241,.6982;-2.6015,1.2161,-.9692;-4.5764,-1.3122,1.8839;-6.7307,1.8247,-.0708;1.5368,.0842,.7704;-6.6562,-.0535,1.5328;-2.352,-1.5083,1.5493;4.5486,-2.2207,-1.2554;.6466,-3.8686,-.5991;-5.6478,2.9172,-2.0474;-4.4702,3.7344,-1.0344;-3.9234,2.7018,-2.3456;2.9671,-4.0783,-1.4713;5.0288,-.1603,-.549;6.1914,3.6849,.4938;5.0072,3.3611,1.7722;4.4684,3.9622,.1855; 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" 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38nOO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:-.2777,-1.7744,.6543;-.8898,-.337,-.974;5.1499,1.9857,.2054;3.0001,1.8035,.8376;-2.2935,-.8923,.7505;4.1262,.0749,-.1614;-3.4449,-.1426,.4756;-4.663,1.6358,-.6233;-3.4837,.922,-.4223;3.1606,-.9271,-.2396;.9948,-1.8742,.1147;-4.5966,-.487,1.1823;-5.8082,1.2783,.0819;1.8677,-.8084,.2639;-5.7669,.224,.9825;-4.6772,2.803,-1.5656;3.5433,-2.1176,-.8655;1.353,-3.0555,-.5026;2.6504,-3.1647,-.9871;-1.1462,-.9328,.0445;3.9982,1.3295,.3389;5.1877,3.3241,.6982;-2.6015,1.2161,-.9692;-4.5764,-1.3122,1.884;-6.7307,1.8247,-.0708;1.5368,.0842,.7704;-6.6562,-.0535,1.5328;-2.352,-1.5083,1.5493;4.5486,-2.2207,-1.2554;.6466,-3.8686,-.5991;-5.6478,2.9172,-2.0474;-4.4702,3.7344,-1.0344;-3.9234,2.7018,-2.3456;2.9671,-4.0783,-1.4713;5.0288,-.1603,-.549;6.1914,3.6849,.4938;5.0072,3.3611,1.7722;4.4684,3.9622,.1855; 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! ( 0.1s) GEPOL surface points 1369 GEPOL Volume 2022.9827 GEPOL Surface-area 1142.1533 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1029.90537029 1663.17707977 -2693.08245005 -4706.43413597 2013.35168592 -0.04338649 -2055.48976766 1025.58439737 2.00421318 79.000052075335 79.000052075335 158.000104150669 -97.687691596656 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.0392 -524.7764 -523.1188 -523.0281 -393.6862 -393.6548 -284.2699 -284.1110 -281.6510 -281.3977 -281.1769 -280.8603 -280.0209 -279.9432 -279.8348 -279.8049 -279.7394 -279.7333 -279.6530 -279.5683 -279.4640 -279.2446 -34.1599 -33.9099 -31.5192 -31.2272 -29.4001 -29.3341 -26.8150 -26.5419 -24.4757 -24.1356 -23.9578 -23.4154 -22.6831 -21.8924 -21.2876 -20.5071 -19.9251 -19.3221 -18.8932 -18.8764 -18.3091 -17.8556 -17.1022 -16.9798 -16.6283 -16.5179 -16.3659 -16.2399 -15.6619 -15.5101 -15.2338 -15.1152 -14.7124 -14.6166 -14.4134 -14.3987 -14.2449 -14.1419 -13.7544 -13.2827 -13.1615 -12.9392 -12.8989 -12.6748 -12.5694 -12.2138 -11.8923 -11.7193 -11.3850 -11.2654 -11.2103 -10.8589 -10.7521 -9.4420 -9.1823 -8.5979 -8.4485 1.4102 1.4626 1.6787 1.7336 3.4597 3.5939 3.6572 3.7761 3.9764 4.1083 4.2911 4.3222 4.6764 4.8802 5.0496 5.0967 5.2180 5.2605 5.5528 5.6891 5.8044 5.8366 5.9605 6.0087 6.1623 6.2808 6.5802 6.6594 6.8647 6.9490 7.2789 7.3626 7.5473 7.5634 7.6955 7.9244 7.9887 8.0298 8.1155 8.3677 8.3874 8.4475 8.6063 8.7789 8.8921 8.9279 9.0968 9.1723 9.3982 9.4840 9.7239 9.8909 10.0391 10.1609 10.2329 10.4438 10.5908 10.6743 10.7645 10.7941 10.9971 11.0563 11.1441 11.4150 11.4629 11.4991 11.7151 11.7940 11.8593 11.9559 12.2070 12.2283 12.5412 12.6276 12.8851 12.9579 13.0031 13.1490 13.2449 13.4180 13.5395 13.7533 13.8141 13.9789 14.0564 14.1555 14.2591 14.3829 14.4388 14.5188 14.6128 14.6521 14.7017 14.8372 14.9812 15.1020 15.3377 15.5295 15.5562 15.8645 15.9155 15.9386 16.0439 16.2533 16.2553 16.5465 16.5824 16.7029 16.8122 17.0924 17.2030 17.4585 17.5495 17.5827 17.8050 17.9157 18.2092 18.3206 18.5095 18.6655 18.9294 19.0960 19.1582 19.4735 19.5040 19.7389 19.7985 20.0261 20.2600 20.3186 20.4354 20.5402 20.6655 20.8250 20.9415 21.0717 21.2761 21.3487 21.5310 21.6924 21.7174 21.8897 21.9565 22.3068 22.4220 22.4331 22.7337 22.9525 23.0449 23.3534 23.4557 23.5414 24.0180 24.0510 24.2549 24.3614 24.7019 24.8485 24.9714 25.1777 25.3574 25.5830 25.7262 25.9855 26.1392 26.2450 26.4007 26.6276 26.6778 26.8401 26.8584 26.9961 27.2059 27.4166 27.8356 27.9907 28.1097 28.2277 28.5488 28.6564 28.8459 28.9354 29.0808 29.1606 29.1962 29.3477 29.4867 29.6783 29.7791 30.0033 30.1733 30.2958 30.3947 30.9080 30.9859 31.1463 31.2819 31.4930 31.7006 31.8697 32.0410 32.1234 32.5189 32.7370 32.8493 33.4081 33.5681 33.6187 33.7934 34.0789 34.2988 34.4240 34.4923 34.7673 34.9619 35.0922 35.2468 35.5111 35.7043 35.7770 36.1195 36.4799 36.6615 36.8206 36.9930 37.2461 37.5662 37.6688 37.8854 37.9393 38.0255 38.1831 38.2942 38.4471 38.4566 38.7813 38.8739 39.2029 39.2997 39.5673 39.6537 39.7605 39.9053 40.2548 40.3284 40.4270 40.6988 40.7957 41.0770 41.2227 41.3632 41.4209 41.4399 41.6493 41.7423 42.0246 42.2064 42.2789 42.5405 42.6203 42.7604 42.8668 42.9668 43.1791 43.3647 43.4708 43.6822 43.7245 43.8980 44.3157 44.5083 44.7661 44.9943 45.0445 45.0869 45.2810 45.6212 45.8710 46.0352 46.2494 46.3958 46.7179 46.8007 46.9768 47.1356 47.7146 47.8103 47.9766 48.1168 48.3001 48.4393 48.6824 48.8299 49.0374 49.2403 49.3327 49.5483 49.7025 49.9554 50.0701 50.5169 50.7180 50.9484 51.2699 52.0396 52.1269 52.4042 52.6571 52.8245 52.9661 53.8005 53.9502 54.2648 54.6155 55.0329 55.4036 55.6139 55.9486 56.1708 56.3643 56.5203 56.9139 56.9358 57.1665 57.3728 57.4199 57.8096 57.9493 58.2164 58.4114 58.8292 59.1752 59.4348 59.6626 59.8255 59.8840 60.8257 60.9901 61.1897 61.2917 61.8455 62.3880 62.6364 62.9879 63.0960 63.2119 63.6357 63.8682 64.4494 64.6200 64.8728 65.2428 65.3401 65.5321 65.7106 66.0101 66.2905 66.8654 67.0154 67.6461 67.7183 67.9416 68.1179 68.4054 68.6056 68.7872 69.6902 69.9316 70.2408 70.2787 70.4110 71.3377 72.0258 72.0960 72.3702 72.3953 73.0365 73.5811 73.7874 74.0284 74.4780 74.6919 75.0234 75.1579 75.5033 75.6839 75.9612 76.1422 76.2061 76.4668 76.5607 76.7123 76.9831 77.2242 77.4832 77.5499 77.8466 78.0618 78.1869 78.4127 78.5497 78.6996 78.8381 78.8694 79.1254 79.1459 79.4061 79.6655 79.8563 79.9363 80.1173 80.1413 80.2370 80.4911 80.8190 81.2465 81.4216 81.7440 81.9016 82.0853 82.2378 82.3687 82.4634 82.5824 82.7820 83.0438 83.0820 83.2405 83.3284 83.4887 83.7084 83.7921 83.9903 84.1842 84.2481 84.3385 84.5294 84.8235 84.8896 85.0984 85.1338 85.1973 85.3690 85.6111 85.8983 86.0802 86.1787 86.2674 86.4491 86.4834 86.7874 86.8578 87.0478 87.0972 87.1892 87.5172 87.6484 87.8047 88.0284 88.2537 88.4465 88.4832 88.5793 88.7716 88.9353 89.1166 89.2100 89.3200 89.7543 89.7952 90.1121 90.3259 90.3792 90.5303 90.7036 90.8822 91.1187 91.1674 91.2715 91.5236 91.6897 92.0086 92.1763 92.3480 92.3953 92.5524 92.5860 92.8307 93.1420 93.3285 93.4042 93.4496 93.6460 93.8008 93.9409 94.1259 94.3987 94.6281 94.9843 95.0614 95.2031 95.3483 95.4792 95.5338 95.9015 96.0060 96.2052 96.3303 96.5312 96.6183 96.7650 96.9368 97.0778 97.2687 97.4519 97.5541 97.7041 97.8503 97.9234 98.0205 98.2484 98.3017 98.5415 99.0500 99.2184 99.2640 99.3946 99.4665 99.8540 100.2601 100.2793 100.5814 100.7875 100.9241 101.0618 101.3729 101.5584 101.7710 102.1710 102.5137 102.7330 102.8140 103.2686 103.6541 103.8445 104.1424 104.2325 104.3790 104.7826 105.2782 105.4128 105.4517 105.6096 105.7351 105.7745 105.9185 105.9998 106.1764 106.3507 106.6053 106.6554 106.7576 107.1870 107.2878 107.5537 107.8249 107.9651 108.3422 108.4797 108.6250 108.8160 109.0993 109.3325 109.7726 109.8725 110.0430 110.1174 110.4305 110.5458 110.6234 110.7689 111.0203 111.0956 111.4272 111.6570 111.7847 111.9217 112.1019 112.2515 112.5465 112.7516 112.8570 113.2850 113.6766 114.0139 114.1022 114.1298 114.4194 114.5460 114.8652 115.1650 115.8360 116.0005 116.2869 116.3280 116.4311 116.5088 116.6267 116.8063 116.8837 117.1898 117.3417 117.6025 117.8378 118.0175 118.1832 118.3778 118.6090 118.6698 118.7764 118.8511 119.1673 119.6298 119.6823 119.9661 120.1661 120.4916 120.7629 120.9684 121.2409 121.9237 122.1225 122.4561 122.7240 122.7656 123.3574 123.6182 123.9950 124.0506 124.4585 124.9876 125.3193 125.6270 125.7553 125.9578 126.1205 126.3036 126.6358 126.9542 127.3504 128.0387 128.4160 128.8539 129.1069 129.3016 129.4806 129.9251 130.0238 130.0923 130.3238 130.4023 130.8668 131.0150 131.4245 131.4867 131.8766 131.9764 132.1114 132.3596 132.7324 132.8279 133.3053 133.5464 133.9630 134.4233 135.0825 135.2832 135.6116 135.6685 136.0673 136.4442 136.8641 136.9492 137.2510 137.3848 137.8966 138.1917 138.2773 138.7785 139.7349 140.0474 140.3736 140.7220 141.4443 141.4960 141.5650 141.7661 141.8947 142.0627 142.2346 143.4543 143.8104 144.0408 144.2945 144.3362 144.5661 144.9005 145.0743 145.2019 145.2559 145.5212 146.2633 146.4165 146.5924 147.0597 147.4554 147.5731 147.8127 148.1039 148.6324 148.9565 149.1355 149.3250 149.5706 149.9538 150.0441 150.2076 150.3540 150.6345 151.0447 151.2450 151.5461 151.6728 152.4157 152.8254 153.6330 153.8506 153.9387 154.4634 154.6493 154.9853 155.2175 155.4776 155.7072 155.8639 156.7037 157.0474 157.2203 157.5191 158.4488 159.0145 159.1623 160.4654 160.8447 161.6904 161.8461 162.0983 162.2475 163.7510 164.2960 164.8947 166.3363 166.9872 167.3449 168.5461 169.4290 169.9814 170.3488 170.6351 171.5023 172.4869 172.6497 174.9601 175.8413 176.1953 176.8625 177.0480 178.0101 178.5242 179.3037 180.0138 181.3933 181.9939 182.4130 182.8846 184.8114 185.3735 185.8338 185.9535 187.3027 187.4882 188.4879 189.1018 191.3550 193.8696 194.7442 195.2042 195.5401 197.1282 198.3124 199.3038 204.9854 206.0171 207.4979 207.6043 619.7035 620.3104 631.2103 632.2120 634.1384 634.9285 635.8079 636.0125 636.7038 637.0031 643.6271 646.2295 646.6742 648.0574 656.2008 657.7699 904.1265 904.4872 1196.7908 1197.7725 1205.8071 1212.0674 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 O 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 -0.337395 -0.494125 -0.325027 -0.522986 -0.139215 -0.140491 0.175678 0.015375 -0.231773 0.176323 0.239136 -0.242119 -0.221574 -0.220290 -0.113499 -0.209341 -0.232707 -0.235867 -0.103447 0.521632 0.549898 -0.119046 0.140682 0.140343 0.142421 0.157343 0.161595 0.173754 0.142480 0.155536 0.095912 0.106056 0.096016 0.164524 0.170228 0.129270 0.117435 0.117267 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 O 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 8.3374 8.4941 8.3250 8.5230 7.1392 7.1405 5.8243 5.9846 6.2318 5.8237 5.7609 6.2421 6.2216 6.2203 6.1135 6.2093 6.2327 6.2359 6.1034 5.4784 5.4501 6.1190 0.8593 0.8597 0.8576 0.8427 0.8384 0.8262 0.8575 0.8445 0.9041 0.8939 0.9040 0.8355 0.8298 0.8707 0.8826 0.8827 8.0000 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 -0.3374 -0.4941 -0.3250 -0.5230 -0.1392 -0.1405 0.1757 0.0154 -0.2318 0.1763 0.2391 -0.2421 -0.2216 -0.2203 -0.1135 -0.2093 -0.2327 -0.2359 -0.1034 0.5216 0.5499 -0.1190 0.1407 0.1403 0.1424 0.1573 0.1616 0.1738 0.1425 0.1555 0.0959 0.1061 0.0960 0.1645 0.1702 0.1293 0.1174 0.1173 2.0816 2.0075 2.0740 1.9799 3.2601 3.2487 3.8251 3.7616 3.9482 3.8670 3.7910 3.9488 3.9336 4.0149 3.8939 3.9002 3.9293 4.0283 3.8929 4.2342 4.2263 3.8597 1.0398 1.0083 1.0004 1.0395 0.9886 1.0194 1.0075 0.9985 1.0010 0.9932 1.0023 0.9866 1.0212 0.9951 0.9929 0.9931 2.0816 2.0075 2.0740 1.9799 3.2601 3.2487 3.8251 3.7616 3.9482 3.8670 3.7910 3.9488 3.9336 4.0149 3.8939 3.9002 3.9293 4.0283 3.8929 4.2342 4.2263 3.8597 1.0398 1.0083 1.0004 1.0395 0.9886 1.0194 1.0075 0.9985 1.0010 0.9932 1.0023 0.9866 1.0212 0.9951 0.9929 0.9931 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8387 1.1033 1.8418 1.1764 0.8740 1.8070 1.0439 1.2340 0.9511 1.0753 1.1978 0.9511 1.3990 1.3312 1.4231 1.3810 0.9435 0.9436 1.3918 1.3172 1.4527 1.4331 1.4547 0.9805 1.4196 0.9924 0.9292 0.9817 0.9920 0.9711 0.9983 1.4716 0.9775 1.3893 0.9812 0.9780 0.9775 0.9825 0.9825 0 10 0 19 1 19 2 20 2 21 3 20 4 6 4 19 4 27 5 9 5 20 5 34 6 8 6 11 7 8 7 12 7 15 8 22 9 13 9 16 10 13 10 17 11 14 11 23 12 14 12 24 13 25 14 26 15 30 15 31 15 32 16 18 16 28 17 18 17 29 18 33 21 35 21 36 21 37 -0.014122097 -1029.919492385378 -6.07808 7.22165 1.14357 9.57779 -10.25573 -0.67795 -2.27641 2.79493 0.51852 1.42697 3.62706