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:.4919,2.4822,-1.1543;.5318,2.7495,.9666;.1099,-2.8602,-1.3471;-1.6768,-3.5054,-.3929;1.0696,-.4596,-.7763;.1923,2.1578,-.031;-.8937,-2.6312,-.6912;2.3486,.0904,-.3187;3.2913,.0894,-1.5219;2.8826,-.7136,.8675;-.1859,-.2578,-.3274;-.67,.9948,.1232;-1.1666,-1.2872,-.2712;-1.9422,1.2443,.6128;4.6335,.7533,-1.2588;1.9901,-.66,2.098;-2.856,.1765,.6811;-2.4478,-1.0528,.2242;-2.3738,2.6151,1.0402;-4.2468,.3579,1.2113;2.2488,1.1202,.0144;3.4464,-.942,-1.8563;2.7906,.6092,-2.3424;3.8667,-.3167,1.1279;3.0405,-1.7521,.5589;1.1907,-1.3756,-1.186;5.238,.2063,-.5349;5.2141,.8144,-2.18;4.5066,1.7715,-.8856;1.0343,-1.1615,1.9422;2.4725,-1.152,2.9437;1.7827,.37,2.3959;-3.1522,-1.8722,.2502;-2.0901,2.8048,2.077;-1.9556,3.4129,.4281;-3.4544,2.7119,.9791;-4.7644,-.5989,1.2588;-4.2459,.7817,2.2167;-4.8443,1.02,.5814; 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 1699.2153987073 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 2.758e-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 0.169 sec Total time needed 0.482 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:.4919,2.4822,-1.1543;.5318,2.7495,.9666;.1099,-2.8602,-1.3471;-1.6768,-3.5054,-.3929;1.0696,-.4596,-.7763;.1923,2.1578,-.031;-.8937,-2.6312,-.6912;2.3486,.0904,-.3187;3.2913,.0894,-1.5219;2.8826,-.7136,.8675;-.1859,-.2578,-.3274;-.67,.9948,.1232;-1.1666,-1.2872,-.2712;-1.9422,1.2443,.6128;4.6335,.7533,-1.2588;1.9901,-.66,2.098;-2.856,.1765,.6811;-2.4478,-1.0528,.2242;-2.3738,2.6151,1.0402;-4.2468,.3579,1.2113;2.2488,1.1202,.0144;3.4464,-.942,-1.8563;2.7906,.6092,-2.3424;3.8667,-.3167,1.1279;3.0405,-1.7521,.5589;1.1907,-1.3756,-1.186;5.238,.2063,-.5349;5.2141,.8144,-2.18;4.5066,1.7715,-.8856;1.0343,-1.1615,1.9422;2.4725,-1.152,2.9437;1.7827,.37,2.3959;-3.1522,-1.8722,.2502;-2.0901,2.8048,2.077;-1.9556,3.4129,.4281;-3.4544,2.7119,.9791;-4.7644,-.5989,1.2588;-4.2459,.7817,2.2167;-4.8443,1.02,.5814; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 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:.4919,2.4822,-1.1543;.5318,2.7495,.9666;.1099,-2.8602,-1.3471;-1.6768,-3.5054,-.3929;1.0696,-.4596,-.7763;.1923,2.1578,-.031;-.8937,-2.6312,-.6912;2.3486,.0904,-.3187;3.2913,.0894,-1.5219;2.8826,-.7136,.8675;-.1859,-.2578,-.3274;-.67,.9948,.1232;-1.1666,-1.2872,-.2712;-1.9422,1.2443,.6128;4.6335,.7533,-1.2588;1.9901,-.66,2.098;-2.856,.1765,.6811;-2.4478,-1.0528,.2242;-2.3738,2.6151,1.0402;-4.2468,.3579,1.2113;2.2488,1.1202,.0144;3.4464,-.942,-1.8563;2.7906,.6092,-2.3424;3.8667,-.3167,1.1279;3.0405,-1.7521,.5589;1.1907,-1.3756,-1.186;5.238,.2063,-.5349;5.2141,.8144,-2.18;4.5066,1.7715,-.8856;1.0343,-1.1615,1.9422;2.4725,-1.152,2.9437;1.7827,.37,2.3959;-3.1522,-1.8722,.2502;-2.0901,2.8048,2.077;-1.9556,3.4129,.4281;-3.4544,2.7119,.9791;-4.7644,-.5989,1.2588;-4.2459,.7817,2.2167;-4.8443,1.02,.5814; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2242 GEPOL Volume 1893.3303 GEPOL Surface-area 1087.9743 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -971.91005730 1699.21539871 -2671.12545600 -4697.90637461 2026.78091860 -0.02219440 -1939.81009828 967.90004099 2.00414301 74.999871358374 74.999871358374 149.999742716749 -91.747849186083 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 -524.7974 -524.7968 -524.4374 -524.3421 -399.5537 -399.3770 -393.0730 -282.2920 -281.4584 -281.4047 -281.0501 -280.7029 -280.3666 -280.2186 -279.6550 -279.4482 -279.4071 -279.3736 -279.1012 -279.0975 -37.7328 -37.3703 -32.7611 -32.3311 -29.5550 -27.6567 -26.2961 -25.5586 -24.7638 -23.6212 -23.5939 -22.8953 -22.2719 -21.3530 -20.9039 -19.8400 -19.7243 -19.3940 -18.8242 -18.5768 -18.1306 -17.8685 -17.6471 -17.6163 -17.2409 -16.8375 -16.5718 -15.6271 -15.2874 -15.0072 -14.8783 -14.6403 -14.4243 -13.7449 -13.6328 -13.5739 -13.2856 -13.0507 -12.9044 -12.7828 -12.7541 -12.5713 -12.1234 -11.8062 -11.7811 -11.7438 -11.6887 -11.5998 -11.5241 -11.3564 -11.3296 -10.9856 -10.6238 -9.8393 -8.1604 -0.6426 -0.2504 1.6450 2.0376 3.1969 3.5450 3.8149 4.0434 4.2011 4.4706 4.6864 4.9169 5.0836 5.1785 5.3224 5.3977 5.4196 5.5851 5.6970 5.8351 6.0332 6.1204 6.2532 6.4296 6.6075 6.6944 6.8484 7.0219 7.1365 7.1875 7.4124 7.5127 7.7615 7.9144 7.9267 8.1846 8.2997 8.3859 8.5775 8.6385 8.7217 8.9558 9.0654 9.3416 9.4023 9.5265 9.7736 9.9938 10.0866 10.3381 10.3904 10.5881 10.6813 10.8313 10.9828 11.0380 11.2575 11.4044 11.7373 11.8309 11.8901 12.1071 12.1711 12.2726 12.6179 12.8716 13.0470 13.0570 13.1134 13.3352 13.3772 13.4810 13.5692 13.7178 13.9391 14.0958 14.0998 14.2460 14.3351 14.4077 14.4299 14.5591 14.7451 14.7858 14.9252 15.0081 15.0825 15.1662 15.2977 15.4145 15.5030 15.6531 15.7617 15.8456 15.9391 16.0435 16.0988 16.2221 16.4164 16.5353 16.5859 16.7655 17.1130 17.2194 17.2635 17.4957 17.6560 17.8406 17.9268 18.1193 18.3345 18.4148 18.5416 18.6947 19.0425 19.1282 19.4380 19.5779 19.7197 20.0715 20.1835 20.2191 20.4080 20.4839 20.7578 20.7925 21.0630 21.3429 21.3945 21.5737 21.7944 21.9930 22.3710 22.4499 22.7260 23.0143 23.2005 23.3500 23.6416 23.7026 23.9679 24.2297 24.4134 24.4638 24.5625 24.8910 25.1666 25.2210 25.3950 25.5116 25.6270 25.9367 26.2020 26.3542 26.6885 26.8368 27.0483 27.2930 27.6964 27.7327 27.9251 27.9870 28.0681 28.3171 28.6375 28.7468 29.0283 29.1572 29.2954 29.4843 29.5606 29.8473 29.9385 30.2894 30.4673 30.5600 30.7006 30.8401 31.0388 31.1563 31.5095 31.7364 32.0302 32.1002 32.2098 32.4576 32.7778 32.8869 32.9983 33.2719 33.4217 33.4820 33.8825 33.9221 34.2553 34.3712 34.3952 34.6650 34.7278 34.9353 35.1849 35.5305 35.6401 35.6897 35.8733 36.0824 36.3005 36.4382 36.6319 36.8614 37.1111 37.2127 37.3789 37.5444 37.8253 37.9753 38.1407 38.2761 38.7380 38.7907 39.0260 39.3026 39.6162 39.7191 39.8859 40.1828 40.3322 40.5162 40.7644 41.0354 41.2637 41.3772 41.5317 41.6330 41.8045 41.9674 42.1186 42.2919 42.5559 42.6461 42.7584 42.8100 42.9213 43.0755 43.1476 43.2501 43.4094 43.6585 43.6752 43.9900 44.1101 44.2371 44.4856 44.7199 44.7611 44.9901 45.1696 45.3346 45.4779 45.5489 45.7747 45.9415 46.1685 46.4290 46.6761 46.7802 46.8847 47.2229 47.2473 47.5615 47.7181 48.0326 48.1527 48.3910 48.5893 48.7756 49.0813 49.1809 49.4756 49.7108 49.9873 50.1146 50.3913 50.7008 50.9491 51.3542 51.5601 51.9999 52.6593 52.8510 52.9798 53.3633 53.7540 53.9822 54.4510 54.5947 55.1357 55.5132 55.9590 56.3507 56.6414 56.6847 57.3051 57.5888 57.9379 58.0184 58.3875 58.5360 58.7383 58.9211 59.2502 59.3315 59.4913 59.7656 59.9497 60.1632 60.3365 60.6085 61.0579 61.1173 61.4151 61.5587 61.8160 62.1309 62.8482 62.9298 63.0467 63.2910 63.8914 64.0174 64.6676 64.8327 65.5415 65.6900 66.0051 66.1204 66.6256 66.9799 67.5873 67.7930 68.4268 68.5508 68.9595 69.3269 69.8785 70.3132 70.3771 70.7537 70.7956 71.2884 71.3477 71.5806 72.0457 72.2533 72.3877 72.5735 72.6762 72.9695 73.1230 73.7779 73.9861 74.1419 74.2368 74.7728 74.9123 75.2114 75.2930 75.5855 75.8281 76.1569 76.5557 76.8405 77.0138 77.3494 77.4092 77.6522 77.9321 77.9808 78.2742 78.6403 78.7761 78.9271 79.2010 79.2712 79.4626 79.6542 79.8893 80.0501 80.1464 80.3363 80.5767 80.6319 81.0141 81.0395 81.2599 81.4126 81.6340 81.7642 81.9644 82.0789 82.1510 82.4896 82.5537 82.7399 83.1059 83.3046 83.4867 83.5803 83.6799 83.7960 84.0245 84.1594 84.3053 84.6673 84.7671 85.0258 85.2811 85.4308 85.5952 85.7200 85.8151 86.1049 86.4467 86.6916 86.7439 86.9669 87.1757 87.2758 87.5127 87.7107 87.8634 88.0231 88.1310 88.1502 88.5207 88.6264 88.7469 88.8358 88.9040 89.4390 89.4653 89.8184 89.8620 90.0901 90.1700 90.3633 90.5579 90.6788 90.8050 91.1184 91.1968 91.4402 91.6842 91.8476 92.0540 92.2053 92.7226 92.8522 92.9917 93.1614 93.2903 93.5077 93.8397 94.1997 94.2948 94.4966 94.6567 94.7547 95.0405 95.4880 95.5152 95.7092 96.1784 96.4144 96.5053 96.7209 96.9855 97.2682 97.3107 97.5713 97.6907 97.9070 98.1468 98.4108 98.6177 98.7382 98.8870 98.9531 99.0417 99.1710 99.3546 99.5175 99.8043 100.1017 100.2093 100.3936 100.5455 100.7061 101.0720 101.5778 101.7826 101.9526 102.0203 102.2401 102.4211 102.6953 102.7946 103.0644 103.2892 103.4452 103.6642 103.8381 104.0586 104.2503 104.4126 104.7529 105.0637 105.3355 105.5499 105.9256 106.1352 106.4358 106.7241 107.1535 107.5144 107.7535 107.8687 107.9544 108.3347 108.5778 108.7250 108.9366 109.0302 109.1544 109.3570 109.4846 109.6543 109.8220 110.2081 110.2567 110.5089 110.8245 110.8850 111.0833 111.2904 111.6227 111.8407 111.9304 111.9858 112.1974 112.5820 112.6226 112.7234 112.7903 112.9436 113.1749 113.4156 113.6116 113.9065 114.0453 114.1671 114.4815 114.5708 114.6521 114.8178 114.9140 115.1660 115.2333 115.5079 115.7671 116.0367 116.1020 116.2402 116.3898 116.6206 116.8634 117.1540 117.3470 117.3813 117.5152 117.6183 118.0352 118.3198 118.5664 118.7283 118.8087 119.0233 119.1437 119.3846 119.5505 120.0860 120.1195 120.2928 120.8834 121.0364 121.0944 121.3830 121.4764 121.5238 121.9431 122.1700 122.7170 122.9969 123.1846 123.5637 123.6894 123.7535 124.1603 124.6512 124.8736 125.1845 125.4165 125.9167 126.2062 126.5765 126.8302 127.1420 127.3228 127.4813 127.6179 127.8278 128.0674 128.5471 128.6516 128.7723 129.0117 129.5342 129.6877 130.0236 130.2076 130.4227 130.4376 130.8573 131.1295 131.4477 131.6153 131.6693 132.0443 132.2268 132.6055 132.8408 132.9045 133.1906 133.3876 133.6909 133.7895 134.1201 134.3024 134.8392 135.1555 135.3694 135.6217 135.7461 136.0591 136.4494 136.7984 136.9001 137.2618 137.3601 138.2143 138.3153 138.5599 138.9068 138.9757 139.0803 139.5659 139.8034 139.9692 140.2643 140.5633 141.1488 141.2235 141.3845 141.6599 142.0315 142.1875 142.2540 142.6109 142.8133 142.9971 143.1421 143.4680 143.7033 143.9070 144.4248 144.6217 144.8063 145.2019 145.4886 145.6438 146.0207 146.1612 146.6062 146.6477 147.1813 147.2386 147.4305 147.5792 147.9112 148.2772 148.5173 148.6844 149.1184 149.2909 149.5227 149.5469 149.8025 149.9138 150.0611 150.4129 150.4891 150.7793 151.0402 151.1284 151.4123 151.9643 152.2676 152.4182 152.6892 152.8548 153.1051 153.4362 153.6039 153.9482 154.2299 154.5331 154.7885 155.0495 155.4164 155.6600 155.9093 156.2043 156.6206 156.9015 157.2106 157.4700 157.7099 158.0415 158.1445 158.5391 158.8442 159.2174 159.4402 159.5647 159.7330 160.1763 160.3417 160.6631 160.9632 161.5116 162.2280 162.7951 163.3780 163.9395 166.1098 166.8695 168.1324 169.7341 173.3491 174.2262 174.7305 175.7263 176.0730 176.3635 177.0549 177.4225 177.8159 177.9627 178.5567 178.7853 180.5238 184.5031 185.7306 187.6954 188.5028 189.3436 190.1776 190.9758 191.1389 192.8695 193.3012 197.2993 198.4617 201.1679 201.5706 201.9245 205.2752 205.4225 206.6886 206.9761 208.5888 618.4984 631.1577 632.7130 634.3700 636.3089 637.4027 639.8170 643.3259 646.2766 646.6722 647.4041 648.4505 655.1598 890.4496 893.1973 908.8701 1201.4307 1203.5009 1204.4592 1205.2981 -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 -0.350327 -0.356173 -0.408770 -0.405930 -0.212181 0.501534 0.546161 0.084813 -0.083814 -0.129292 -0.117178 0.197750 0.031294 -0.101327 -0.291699 -0.279482 0.031291 -0.035633 -0.278608 -0.237686 0.086817 0.074333 0.076614 0.073831 0.069102 0.184477 0.083067 0.094995 0.086083 0.088343 0.101413 0.082435 0.137063 0.125066 0.112170 0.108987 0.095781 0.110273 0.104408 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 8.3503 8.3562 8.4088 8.4059 7.2122 6.4985 6.4538 5.9152 6.0838 6.1293 6.1172 5.8022 5.9687 6.1013 6.2917 6.2795 5.9687 6.0356 6.2786 6.2377 0.9132 0.9257 0.9234 0.9262 0.9309 0.8155 0.9169 0.9050 0.9139 0.9117 0.8986 0.9176 0.8629 0.8749 0.8878 0.8910 0.9042 0.8897 0.8956 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 -0.3503 -0.3562 -0.4088 -0.4059 -0.2122 0.5015 0.5462 0.0848 -0.0838 -0.1293 -0.1172 0.1978 0.0313 -0.1013 -0.2917 -0.2795 0.0313 -0.0356 -0.2786 -0.2377 0.0868 0.0743 0.0766 0.0738 0.0691 0.1845 0.0831 0.0950 0.0861 0.0883 0.1014 0.0824 0.1371 0.1251 0.1122 0.1090 0.0958 0.1103 0.1044 1.8734 1.8664 1.8235 1.8584 3.1946 4.1477 4.0977 3.8508 3.8785 3.8871 4.2762 3.5970 3.7629 3.9371 3.9554 3.9394 3.7482 3.9618 3.9266 3.9147 1.0154 1.0093 1.0175 1.0094 1.0137 1.0457 0.9993 1.0036 0.9983 0.9963 1.0052 1.0094 1.0372 0.9955 0.9982 0.9980 1.0067 0.9908 0.9920 1.8734 1.8664 1.8235 1.8584 3.1946 4.1477 4.0977 3.8508 3.8785 3.8871 4.2762 3.5970 3.7629 3.9371 3.9554 3.9394 3.7482 3.9618 3.9266 3.9147 1.0154 1.0093 1.0175 1.0094 1.0137 1.0457 0.9993 1.0036 0.9983 0.9963 1.0052 1.0094 1.0372 0.9955 0.9982 0.9980 1.0067 0.9908 0.9920 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2074 1.5668 1.5501 0.1662 1.4724 1.5292 0.8294 1.3189 0.9393 0.9018 1.0420 0.9673 0.9444 1.0082 0.9324 0.9937 1.0013 0.9289 1.0031 0.9918 1.2452 1.2910 1.4098 1.3456 1.3103 0.9593 0.9941 0.9981 0.9927 0.9897 0.9971 0.9941 1.5133 0.9516 0.9023 0.9762 0.9830 0.9946 0.9884 0.9947 0.9869 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 -0.020525122 -971.930582417117 11.55887 -12.24374 -0.68486 5.80680 -4.96285 0.84395 7.65384 -6.62987 1.02397 1.49325 3.79554