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 O O O O N N N 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 2 2 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 4 262.15679999999986 AuxInfo=1/0/N:15,16,20,19,9,10,18,17,14,8,13,11,12,5,7,6,3,4,1,2/E:(1,2)(5,6)(17,18)(19,20)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:39nO1O1O1O1NNNCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s8;s8;s5;s6s11;s7s11;s12;s9;s10;s14;s13s17;s14;s17;s8;s9;s9;s10;s10;s5;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s20;s20;s20;/rC:.249,2.5379,-1.429;.5067,2.879,.6666;.1845,-2.8384,-1.2113;-1.5518,-3.4944,-.1754;1.0267,-.3322,-.9103;.0766,2.2482,-.2697;-.8147,-2.6084,-.55;2.2627,.2642,-.3769;3.4127,-.3213,-1.1947;2.4047,.0388,1.1307;-.2199,-.1863,-.3912;-.7323,1.0686,.0101;-1.1355,-1.2532,-.2064;-1.979,1.2948,.5682;4.7705,.2343,-.8;2.5633,-1.4167,1.5414;-2.8315,.1906,.7591;-2.3965,-1.0465,.3534;-2.4743,2.6556,.9463;-4.1901,.3547,1.3677;2.2866,1.3378,-.5676;3.4191,-1.4117,-1.1037;3.2262,-.1017,-2.2487;1.539,.4665,1.6434;3.2615,.6193,1.481;1.1857,-1.2708,-1.2454;5.0603,-.061,.2089;5.5424,-.1297,-1.4781;4.7829,1.3248,-.8437;2.5744,-1.5057,2.6278;1.7445,-2.038,1.1749;3.4949,-1.8476,1.1725;-3.0593,-1.8907,.4776;-1.9317,3.483,.4986;-3.5173,2.7658,.6541;-2.4321,2.7792,2.0303;-4.6672,-.6134,1.5077;-4.1377,.8445,2.3412;-4.8472,.9595,.74; 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 1189 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 886 ENuc 1702.1754002371 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 2.806e-06 Time for diagonalization 0.309 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.479 sec 8 8 8 8 7 7 7 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 1 262.15679999999986 AuxInfo=1/0/N:15,16,20,19,9,10,18,17,14,8,13,11,12,5,7,6,3,4,1,2/E:(1,2)(5,6)(17,18)(19,20)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:39nO1O1O1O1NNNCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s8;s8;s5;s6s11;s7s11;s12;s9;s10;s14;s13s17;s14;s17;s8;s9;s9;s10;s10;s5;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s20;s20;s20;/rC:.249,2.5379,-1.429;.5067,2.879,.6666;.1845,-2.8384,-1.2113;-1.5518,-3.4944,-.1754;1.0267,-.3322,-.9103;.0766,2.2482,-.2697;-.8147,-2.6084,-.55;2.2627,.2642,-.3769;3.4127,-.3213,-1.1947;2.4047,.0388,1.1307;-.2199,-.1863,-.3912;-.7323,1.0686,.0101;-1.1355,-1.2532,-.2064;-1.979,1.2948,.5682;4.7705,.2343,-.8;2.5633,-1.4167,1.5414;-2.8315,.1906,.7591;-2.3965,-1.0465,.3534;-2.4743,2.6556,.9463;-4.1901,.3547,1.3677;2.2866,1.3378,-.5676;3.4191,-1.4117,-1.1037;3.2262,-.1017,-2.2487;1.539,.4665,1.6434;3.2615,.6193,1.481;1.1857,-1.2708,-1.2454;5.0603,-.061,.2089;5.5424,-.1297,-1.4781;4.7829,1.3248,-.8437;2.5744,-1.5057,2.6278;1.7445,-2.038,1.1749;3.4949,-1.8476,1.1725;-3.0593,-1.8907,.4776;-1.9317,3.483,.4986;-3.5173,2.7658,.6541;-2.4321,2.7792,2.0303;-4.6672,-.6134,1.5077;-4.1377,.8445,2.3412;-4.8472,.9595,.74; 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" 262.15679999999986 AuxInfo=1/0/N:15,16,20,19,9,10,18,17,14,8,13,11,12,5,7,6,3,4,1,2/E:(1,2)(5,6)(17,18)(19,20)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:39nO1O1O1O1NNNCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s8;s8;s5;s6s11;s7s11;s12;s9;s10;s14;s13s17;s14;s17;s8;s9;s9;s10;s10;s5;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s20;s20;s20;/rC:.249,2.5379,-1.429;.5067,2.879,.6666;.1845,-2.8384,-1.2113;-1.5518,-3.4944,-.1754;1.0267,-.3322,-.9103;.0766,2.2482,-.2697;-.8147,-2.6084,-.55;2.2627,.2642,-.3769;3.4127,-.3213,-1.1947;2.4047,.0388,1.1307;-.2199,-.1863,-.3912;-.7323,1.0686,.0101;-1.1355,-1.2532,-.2064;-1.979,1.2948,.5682;4.7705,.2343,-.8;2.5633,-1.4167,1.5414;-2.8315,.1906,.7591;-2.3965,-1.0465,.3534;-2.4743,2.6556,.9463;-4.1901,.3547,1.3677;2.2866,1.3378,-.5676;3.4191,-1.4117,-1.1037;3.2262,-.1017,-2.2487;1.539,.4665,1.6434;3.2615,.6193,1.481;1.1857,-1.2708,-1.2454;5.0603,-.061,.2089;5.5424,-.1297,-1.4781;4.7829,1.3248,-.8437;2.5744,-1.5057,2.6278;1.7445,-2.038,1.1749;3.4949,-1.8476,1.1725;-3.0593,-1.8907,.4776;-1.9317,3.483,.4986;-3.5173,2.7658,.6541;-2.4321,2.7792,2.0303;-4.6672,-.6134,1.5077;-4.1377,.8445,2.3412;-4.8472,.9595,.74; 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 2264 GEPOL Volume 1841.8242 GEPOL Surface-area 1059.9953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -971.90280120 1702.17540024 -2674.07820143 -4703.79331369 2029.71511225 -0.02675538 -1939.80810820 967.90530700 2.00413005 75.000075785452 75.000075785452 150.000151570904 -91.750460327963 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8904 -524.8801 -524.5264 -524.4311 -399.6252 -399.4619 -392.9724 -282.2105 -281.5102 -281.4674 -281.0563 -280.6390 -280.3629 -280.2452 -279.6252 -279.3894 -279.3860 -279.3357 -279.0737 -279.0337 -37.8027 -37.4486 -32.8421 -32.4068 -29.4963 -27.6556 -26.3374 -25.5489 -24.7704 -23.6331 -23.4514 -22.9155 -22.2297 -21.3960 -20.9660 -20.0984 -19.5658 -19.4520 -18.7376 -18.5022 -18.1788 -17.7872 -17.7315 -17.5654 -17.2590 -16.7347 -16.5058 -15.7677 -15.7067 -15.0908 -14.9318 -14.4917 -13.8242 -13.6723 -13.5877 -13.5782 -13.4412 -13.2338 -12.9141 -12.7612 -12.5563 -12.4029 -12.2360 -11.8747 -11.8347 -11.7960 -11.7494 -11.7120 -11.5220 -11.4135 -11.1949 -10.9619 -10.5862 -9.8510 -8.3031 -0.7044 -0.3133 1.5528 2.0313 3.1984 3.5148 3.9984 4.1022 4.3666 4.4958 4.7496 4.9590 5.1151 5.1396 5.2513 5.4303 5.5173 5.6900 5.7908 5.8831 6.0618 6.1944 6.3904 6.6781 6.7409 7.0078 7.0288 7.0629 7.2672 7.3714 7.4494 7.4922 7.7755 7.8694 7.9272 8.0124 8.1391 8.4915 8.6893 8.7820 8.8257 8.9662 9.1162 9.3669 9.4689 9.7105 9.7422 9.9163 10.0006 10.3083 10.3288 10.5375 10.6841 10.7532 10.9496 11.1238 11.3044 11.5218 11.7435 11.9033 11.9998 12.0311 12.3367 12.4017 12.6872 12.8593 12.9460 13.0760 13.2398 13.3660 13.4018 13.5101 13.6307 13.7570 13.8117 13.8968 13.9385 14.2014 14.2271 14.3857 14.4996 14.5644 14.7292 14.8287 14.8830 14.9618 15.0708 15.1629 15.3787 15.6407 15.7279 15.8158 15.8445 15.9420 16.0125 16.1317 16.2112 16.3053 16.5583 16.7939 16.8703 16.8874 17.0929 17.1924 17.2824 17.5512 17.7252 17.8081 18.0357 18.1356 18.2610 18.4548 18.7001 18.8545 19.0702 19.1457 19.3340 19.6424 19.7760 19.8838 20.0723 20.3523 20.4940 20.5580 20.8696 20.9308 21.1459 21.2109 21.5094 21.7534 21.8369 22.1035 22.1527 22.4785 22.7540 23.0530 23.1171 23.3602 23.4546 23.7319 24.1791 24.2469 24.3268 24.4848 24.6861 24.9433 25.0836 25.2903 25.5101 25.6923 25.8937 25.9789 26.1401 26.6537 26.8656 26.9498 27.2534 27.3461 27.7714 27.8635 27.9041 28.1235 28.2385 28.5784 28.6885 28.8802 29.0071 29.1240 29.3805 29.5979 29.7073 29.7737 30.0433 30.3107 30.3943 30.7988 30.8455 31.0498 31.2004 31.2955 31.5082 31.5396 31.7006 31.8936 32.1935 32.3156 32.4079 32.6013 32.7228 33.0162 33.1893 33.2992 33.5429 33.7437 33.8821 34.2823 34.3562 34.4525 34.9069 34.9679 35.2108 35.7075 35.8580 35.9687 36.3039 36.4434 36.5048 36.6991 36.8416 37.0459 37.1506 37.5125 37.6990 37.7222 38.0145 38.1992 38.5034 38.7103 38.7634 39.0398 39.2104 39.3069 39.6437 39.7545 39.9739 40.2259 40.4926 40.6459 40.8608 41.1523 41.3189 41.4589 41.5938 41.7206 41.8600 41.9672 42.1109 42.2926 42.4266 42.6310 42.8259 42.9816 43.0441 43.1672 43.2918 43.5682 43.6152 43.6493 43.7956 43.9762 44.0637 44.2104 44.3983 44.5802 44.7456 44.8822 45.1075 45.2593 45.3180 45.6563 45.8888 45.9871 46.1026 46.4542 46.6004 46.8185 47.2593 47.3286 47.4287 47.6866 48.1316 48.2936 48.4072 48.6337 48.8589 49.2167 49.3000 49.4025 49.6901 49.8378 50.1947 50.2461 50.5395 50.6702 51.1250 51.5605 51.7699 51.9891 52.2797 52.6437 53.2860 53.6444 54.0557 54.2861 54.7027 54.7920 55.5963 55.7928 56.0436 56.4003 56.5861 56.9923 57.2508 57.6678 57.8522 58.0306 58.1765 58.3972 58.5423 58.7779 58.9329 59.1613 59.3592 59.7508 60.0403 60.2402 60.5181 60.8617 61.0220 61.6785 61.7566 61.9233 62.0517 62.4675 62.7838 63.0432 63.2751 63.8470 63.9275 64.2761 64.5615 64.8124 65.4290 65.6922 66.0088 66.3982 66.7604 67.0937 67.2861 67.5774 68.4016 68.7096 69.3206 69.7684 70.1276 70.3212 70.5226 70.7285 70.9288 71.1731 71.3805 71.6894 71.7480 72.0585 72.3779 72.5759 72.8341 72.9234 73.2090 73.4891 73.7054 74.1302 74.3675 74.6292 74.9241 75.0492 75.2906 75.5271 75.7816 75.9339 76.3712 76.5897 76.7757 76.9764 77.4240 77.6371 77.7207 77.8884 78.0342 78.4083 78.7131 79.0138 79.1669 79.2714 79.4233 79.5945 79.9120 80.0253 80.3631 80.4504 80.5301 80.7449 80.8769 80.8820 81.1103 81.2776 81.5959 81.7065 81.8370 82.0612 82.1540 82.3629 82.4845 82.6912 82.9045 83.1674 83.2005 83.3044 83.6730 83.8020 84.0293 84.2370 84.3594 84.7651 84.8691 85.0421 85.2938 85.5071 85.8456 86.0518 86.1138 86.3911 86.6191 86.6992 87.0209 87.1685 87.3101 87.3832 87.6047 87.8558 88.0862 88.1969 88.3071 88.4690 88.6303 88.8190 88.9786 89.0110 89.2923 89.4344 89.6953 90.0079 90.0859 90.2640 90.4910 90.6218 90.7411 90.8145 91.0032 91.1383 91.3296 91.4261 91.6086 91.8673 92.0249 92.3345 92.5294 92.6880 92.8434 93.3773 93.4933 93.8276 94.0632 94.2416 94.3191 94.4613 94.8239 95.2579 95.4725 95.6075 95.9801 96.0649 96.2289 96.3215 96.7224 96.8492 97.0016 97.4005 97.4893 97.8309 98.0874 98.3818 98.5335 98.5979 98.8016 98.8418 98.9452 99.0924 99.2552 99.4299 99.4443 99.7131 99.8755 100.0756 100.2899 100.4449 100.7057 100.9387 101.2224 101.3598 101.7385 101.8956 102.2877 102.4467 102.6223 102.7541 102.9898 103.0972 103.2927 103.4784 103.7386 104.1052 104.4622 104.5425 104.6951 104.9730 105.0280 105.3678 105.6348 105.8642 106.2812 106.4013 106.6611 107.1420 107.4658 107.5263 107.8156 107.9006 108.1744 108.3590 108.6708 108.7785 109.0484 109.1715 109.3202 109.4134 109.9120 109.9916 110.0879 110.5861 110.7090 110.9230 111.2325 111.2857 111.3869 111.7600 111.9249 111.9801 112.1574 112.4945 112.5304 112.8547 112.9097 113.0692 113.2470 113.4726 113.6539 113.8373 113.9482 114.3004 114.4356 114.5394 114.7923 114.9095 115.0985 115.1793 115.2728 115.7511 115.7591 116.0117 116.1745 116.2346 116.5237 116.7069 116.8607 117.2145 117.4152 117.4577 117.9036 117.9251 118.1859 118.2480 118.7138 118.7646 119.1732 119.2049 119.2609 119.5839 119.7326 119.8693 120.1459 120.3999 120.7893 120.9908 121.2112 121.3768 121.5240 121.8427 122.0820 122.1898 122.3773 122.6884 122.9862 123.2500 123.7154 123.8819 124.0121 124.2611 124.4404 124.9715 125.1235 125.5546 125.6657 125.9568 126.3919 126.8100 126.8563 127.0406 127.3332 127.7720 127.8823 128.0373 128.2480 128.7764 128.9655 129.0583 129.2523 129.8655 130.1909 130.3315 130.5385 130.6196 130.8301 131.0577 131.1491 131.4238 131.6694 131.9162 132.1376 132.4607 132.4938 132.8969 133.0476 133.4659 133.8334 133.8911 134.4075 134.5125 134.6289 135.3029 135.3845 135.9725 136.2561 136.3023 136.6346 136.6916 136.9369 137.4442 137.7203 138.2156 138.4753 138.6777 138.9408 139.1561 139.5485 139.8410 140.0964 140.2032 140.4902 140.6086 141.0995 141.3197 141.4076 141.5976 142.0888 142.2900 142.4272 142.5144 142.7756 142.8949 143.1144 143.3053 143.3983 144.0653 144.3545 144.6062 144.9489 145.1413 145.8934 145.9135 146.1573 146.4155 146.5023 146.7860 147.0341 147.3020 147.4729 147.7066 148.0539 148.3722 148.6094 148.8171 149.1953 149.3289 149.3877 149.5520 149.9457 150.1332 150.3059 150.3294 150.6219 150.6994 151.0005 151.3215 151.3627 151.8342 152.1366 152.4339 152.7518 153.0735 153.3602 153.6438 153.9042 154.0373 154.1870 154.4071 154.9265 155.1763 155.5190 155.8201 156.0146 156.2906 156.6802 156.8819 157.4013 157.6848 157.8784 158.0121 158.5281 158.6239 158.8096 159.1047 159.3155 159.5387 159.7911 160.4226 160.5303 160.7347 160.8345 162.1764 162.6315 163.0937 163.6487 164.4182 166.1133 166.7715 168.2722 169.5592 173.1016 173.8130 174.4955 175.0972 175.9266 176.0902 177.0249 177.1523 177.5611 177.9458 178.3919 178.7348 180.4795 184.2691 185.4449 187.6731 188.5175 189.1853 190.0289 190.4074 190.8554 192.6799 193.0665 197.3147 198.3762 201.0357 201.5200 201.8345 205.0995 205.3411 207.0006 207.2511 209.0992 618.0997 631.1674 632.8090 634.5152 635.6974 637.4956 640.5232 643.1658 646.8746 647.2821 647.5427 648.3492 655.2410 890.2672 893.1528 906.3354 1201.0910 1203.9601 1204.8603 1205.4468 -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 O O O O N N N 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 -0.360609 -0.357592 -0.416194 -0.419529 -0.258179 0.511556 0.555921 0.103725 -0.130748 -0.105815 0.001662 0.120992 0.010515 -0.068242 -0.288786 -0.296627 -0.006840 -0.030106 -0.258363 -0.237380 0.084681 0.077596 0.087538 0.074978 0.087890 0.191533 0.082432 0.096331 0.087966 0.099081 0.082371 0.086217 0.141456 0.094982 0.111587 0.128001 0.097433 0.109046 0.109522 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 O O O O N N N 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 8.3606 8.3576 8.4162 8.4195 7.2582 6.4884 6.4441 5.8963 6.1307 6.1058 5.9983 5.8790 5.9895 6.0682 6.2888 6.2966 6.0068 6.0301 6.2584 6.2374 0.9153 0.9224 0.9125 0.9250 0.9121 0.8085 0.9176 0.9037 0.9120 0.9009 0.9176 0.9138 0.8585 0.9050 0.8884 0.8720 0.9026 0.8910 0.8905 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.3606 -0.3576 -0.4162 -0.4195 -0.2582 0.5116 0.5559 0.1037 -0.1307 -0.1058 0.0017 0.1210 0.0105 -0.0682 -0.2888 -0.2966 -0.0068 -0.0301 -0.2584 -0.2374 0.0847 0.0776 0.0875 0.0750 0.0879 0.1915 0.0824 0.0963 0.0880 0.0991 0.0824 0.0862 0.1415 0.0950 0.1116 0.1280 0.0974 0.1090 0.1095 1.8618 1.8629 1.8147 1.8411 3.1944 4.1396 4.0822 3.8785 3.8890 3.8295 4.2668 3.6793 3.8216 3.9128 3.9531 3.9509 3.8172 3.9455 3.9245 3.9056 1.0137 1.0027 1.0151 1.0183 1.0050 1.0396 0.9992 1.0038 0.9995 1.0048 1.0015 0.9983 1.0344 1.0105 0.9971 0.9936 1.0064 0.9931 0.9933 1.8618 1.8629 1.8147 1.8411 3.1944 4.1396 4.0822 3.8785 3.8890 3.8295 4.2668 3.6793 3.8216 3.9128 3.9531 3.9509 3.8172 3.9455 3.9245 3.9056 1.0137 1.0027 1.0151 1.0183 1.0050 1.0396 0.9992 1.0038 0.9995 1.0048 1.0015 0.9983 1.0344 1.0105 0.9971 0.9936 1.0064 0.9931 0.9933 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2097 1.5560 1.5506 0.1680 1.4668 1.5139 0.8800 1.2812 0.9451 0.9015 1.0472 0.9498 0.9484 0.9974 0.9295 0.9958 1.0071 0.9145 0.9918 0.9965 1.2918 1.3201 1.4008 1.3358 1.3289 0.9576 0.9922 0.9995 0.9954 0.9967 0.9946 0.9926 1.5261 0.9530 0.8998 0.9878 0.9842 0.9826 0.9876 0.9911 0.9862 0 1 0 5 1 5 2 3 2 6 3 6 4 7 4 10 4 25 5 11 6 12 7 8 7 9 7 20 8 14 8 21 8 22 9 15 9 23 9 24 10 11 10 12 11 13 12 17 13 16 13 18 14 26 14 27 14 28 15 29 15 30 15 31 16 17 16 19 17 32 18 33 18 34 18 35 19 36 19 37 19 38 -0.020827469 -971.923628665463 12.59563 -13.52481 -0.92918 3.33962 -2.44785 0.89177 8.78300 -7.53077 1.25223 1.79630 4.56584