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:.2595,2.5424,-1.3926;.4895,2.8737,.7084;.1778,-2.8397,-1.1951;-1.5474,-3.4958,-.1407;1.0296,-.3395,-.8664;.0738,2.2478,-.2375;-.8171,-2.6117,-.5279;2.269,.2599,-.351;3.4059,-.3127,-1.1971;2.4363,.0225,1.1526;-.2223,-.1877,-.3658;-.7394,1.0675,.0275;-1.1427,-1.2533,-.1928;-1.996,1.296,.5628;4.7698,.248,-.832;2.6034,-1.4352,1.5514;-2.8533,.1946,.7416;-2.4113,-1.0445,.3456;-2.4793,2.6649,.9321;-4.2235,.3569,1.3264;2.2839,1.3357,-.531;3.4216,-1.4039,-1.1138;3.192,-.0882,-2.2454;1.5778,.4463,1.6807;3.2972,.6026,1.4943;1.1822,-1.2671,-1.2331;5.0846,-.0452,.1703;5.5283,-.1142,-1.5266;4.7794,1.3388,-.8772;2.6292,-1.5317,2.6374;1.7811,-2.0572,1.193;3.5309,-1.8638,1.169;-3.0751,-1.8896,.4603;-1.9976,3.4736,.3871;-3.5469,2.7525,.7408;-2.3267,2.8464,1.9983;-4.6974,-.6131,1.4682;-4.1934,.8544,2.297;-4.8764,.9487,.6815; 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 1700.2275963330 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 2.788e-06 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.486 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:.2595,2.5424,-1.3926;.4895,2.8737,.7084;.1778,-2.8397,-1.1951;-1.5474,-3.4958,-.1407;1.0296,-.3395,-.8664;.0738,2.2478,-.2375;-.8171,-2.6117,-.5279;2.269,.2599,-.351;3.4059,-.3127,-1.1971;2.4363,.0225,1.1526;-.2223,-.1877,-.3658;-.7394,1.0675,.0275;-1.1427,-1.2533,-.1928;-1.996,1.296,.5628;4.7698,.248,-.832;2.6034,-1.4352,1.5514;-2.8533,.1946,.7416;-2.4113,-1.0445,.3456;-2.4793,2.6649,.9321;-4.2235,.3569,1.3264;2.2839,1.3357,-.531;3.4216,-1.4039,-1.1138;3.192,-.0883,-2.2454;1.5778,.4463,1.6807;3.2972,.6026,1.4943;1.1822,-1.2671,-1.2331;5.0846,-.0452,.1703;5.5283,-.1142,-1.5266;4.7794,1.3388,-.8772;2.6292,-1.5317,2.6374;1.7811,-2.0572,1.193;3.5309,-1.8638,1.169;-3.0751,-1.8896,.4603;-1.9976,3.4736,.3871;-3.5469,2.7525,.7408;-2.3267,2.8464,1.9983;-4.6974,-.6131,1.4682;-4.1934,.8544,2.297;-4.8764,.9487,.6815; 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:.2595,2.5424,-1.3926;.4895,2.8737,.7084;.1778,-2.8397,-1.1951;-1.5474,-3.4958,-.1407;1.0296,-.3395,-.8664;.0738,2.2478,-.2375;-.8171,-2.6117,-.5279;2.269,.2599,-.351;3.4059,-.3127,-1.1971;2.4363,.0225,1.1526;-.2223,-.1877,-.3658;-.7394,1.0675,.0275;-1.1427,-1.2533,-.1928;-1.996,1.296,.5628;4.7698,.248,-.832;2.6034,-1.4352,1.5514;-2.8533,.1946,.7416;-2.4113,-1.0445,.3456;-2.4793,2.6649,.9321;-4.2235,.3569,1.3264;2.2839,1.3357,-.531;3.4216,-1.4039,-1.1138;3.192,-.0882,-2.2454;1.5778,.4463,1.6807;3.2972,.6026,1.4943;1.1822,-1.2671,-1.2331;5.0846,-.0452,.1703;5.5283,-.1142,-1.5266;4.7794,1.3388,-.8772;2.6292,-1.5317,2.6374;1.7811,-2.0572,1.193;3.5309,-1.8638,1.169;-3.0751,-1.8896,.4603;-1.9976,3.4736,.3871;-3.5469,2.7525,.7408;-2.3267,2.8464,1.9983;-4.6974,-.6131,1.4682;-4.1934,.8544,2.297;-4.8764,.9487,.6815; 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 2256 GEPOL Volume 1887.5819 GEPOL Surface-area 1080.5855 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -971.91089599 1700.22759633 -2672.13849232 -4699.92459239 2027.78610006 -0.02237144 -1939.80630546 967.89540947 2.00414868 75.000062772915 75.000062772915 150.000125545831 -91.746955879959 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 -524.8271 -524.8215 -524.4773 -524.3862 -399.5674 -399.4145 -392.9777 -282.2112 -281.4992 -281.4614 -281.0577 -280.6726 -280.3827 -280.2746 -279.6855 -279.4640 -279.4315 -279.3714 -279.1175 -279.0742 -37.7543 -37.4177 -32.7939 -32.3795 -29.4982 -27.6619 -26.3126 -25.5620 -24.7766 -23.6449 -23.4889 -22.9097 -22.2694 -21.4118 -20.9853 -20.1187 -19.5567 -19.4093 -18.7046 -18.5163 -18.1534 -17.7593 -17.6551 -17.5546 -17.2267 -16.7544 -16.5210 -15.7933 -15.7241 -15.1146 -14.9547 -14.5149 -13.8621 -13.7308 -13.6721 -13.6245 -13.4642 -13.2512 -12.9241 -12.7977 -12.5858 -12.4393 -12.2602 -11.8415 -11.8067 -11.7577 -11.7116 -11.6719 -11.5026 -11.4006 -11.1874 -10.9665 -10.5962 -9.8456 -8.2884 -0.6566 -0.2472 1.5428 2.0153 3.1483 3.4547 3.9619 4.0468 4.3281 4.4513 4.6917 4.8969 5.0716 5.1035 5.2378 5.3867 5.4664 5.6316 5.7390 5.8658 6.0156 6.1572 6.3345 6.6084 6.6868 6.9213 6.9711 7.0191 7.1951 7.3129 7.4026 7.4508 7.7265 7.7447 7.8980 8.0147 8.1354 8.4728 8.6350 8.7987 8.8610 8.9897 9.0782 9.3451 9.4492 9.6801 9.7210 9.8965 9.9696 10.2904 10.3543 10.4838 10.6635 10.7223 10.9320 11.1320 11.3048 11.4907 11.7043 11.8654 11.9728 12.0073 12.2950 12.4423 12.6790 12.8555 12.9225 13.0549 13.2257 13.2812 13.3707 13.5035 13.6148 13.7055 13.8030 13.8820 13.9085 14.1349 14.1965 14.3265 14.4484 14.5135 14.6730 14.8096 14.8657 14.9593 15.0406 15.0968 15.3736 15.5539 15.6840 15.7612 15.7982 15.9151 16.0050 16.0938 16.1693 16.2827 16.5174 16.7851 16.8360 16.8990 17.0784 17.1659 17.3257 17.5329 17.6669 17.7779 18.0301 18.1209 18.1611 18.4495 18.7160 18.8128 19.0416 19.1516 19.2848 19.6380 19.6706 19.9492 20.0503 20.3050 20.4544 20.5759 20.8642 20.9327 21.0537 21.1649 21.5348 21.7030 21.9467 22.0497 22.0959 22.4838 22.7183 22.9415 23.1493 23.3246 23.4321 23.7514 24.1570 24.2175 24.2841 24.4306 24.7247 24.9049 25.1105 25.2580 25.4269 25.6506 25.8852 25.9578 26.1048 26.6542 26.7210 26.8282 27.1365 27.3387 27.7602 27.8104 27.9166 28.0802 28.1955 28.5635 28.6037 28.7840 28.9203 29.1667 29.3845 29.5525 29.6329 29.7504 30.0495 30.3063 30.3264 30.7105 30.8607 30.9787 31.1102 31.2224 31.3615 31.5195 31.6594 31.9243 32.1439 32.2845 32.3677 32.5931 32.7273 33.0871 33.1157 33.3144 33.6293 33.7771 33.9621 34.2155 34.3365 34.4902 34.8919 35.0526 35.2228 35.6902 35.8142 36.0291 36.2993 36.3889 36.4728 36.6594 36.7983 36.9489 37.1209 37.4296 37.5749 37.6124 37.8877 37.9174 38.2221 38.6073 38.6887 38.9514 39.1851 39.2988 39.4957 39.7399 39.8376 40.1441 40.4333 40.5472 40.6824 41.1558 41.2767 41.4056 41.5209 41.7127 41.7906 42.0247 42.0613 42.2564 42.4242 42.6041 42.7435 42.9353 43.0210 43.1206 43.3008 43.5546 43.5712 43.7926 43.8931 43.9252 44.1512 44.1993 44.3598 44.4326 44.7053 44.8562 45.0668 45.1022 45.3080 45.5728 45.8415 45.9569 46.1209 46.2754 46.6528 46.8267 47.1700 47.2789 47.3377 47.6093 48.0846 48.1723 48.2850 48.4999 48.8010 49.1286 49.2618 49.3672 49.6439 49.7392 50.0602 50.3018 50.5083 50.5820 51.1875 51.4623 51.7290 51.9947 52.1805 52.6416 53.2558 53.6866 54.0041 54.1929 54.5907 54.7986 55.3601 55.7641 56.1970 56.2921 56.5886 56.9469 57.1808 57.5799 57.8030 58.0499 58.1336 58.3763 58.6067 58.7846 58.9846 59.3042 59.4342 59.7627 59.9617 60.2474 60.5112 60.8248 61.0713 61.5842 61.7548 61.8594 62.0725 62.2218 62.7167 63.0514 63.2838 63.7604 63.8495 64.2282 64.6659 64.8522 65.3432 65.6985 65.9812 66.4619 66.6808 67.0327 67.1391 67.4987 68.2783 68.6142 69.3401 69.7431 70.1166 70.2750 70.4928 70.7048 70.8485 71.0323 71.3341 71.6420 71.8084 72.0246 72.3971 72.6460 72.7929 73.1282 73.1443 73.4960 73.6857 73.9625 74.3122 74.5942 74.8783 75.0226 75.2390 75.5054 75.7339 75.9395 76.3347 76.5713 76.7426 76.9818 77.3363 77.5874 77.6453 77.8667 77.9820 78.4756 78.7807 78.8937 79.0241 79.1584 79.4153 79.5117 79.9180 79.9584 80.3561 80.4286 80.5063 80.6777 80.8397 81.0248 81.1329 81.2225 81.5016 81.7283 81.8416 81.9677 82.2098 82.3191 82.5568 82.7119 82.8575 82.9795 83.1884 83.2745 83.6305 83.8224 83.8851 84.1465 84.3425 84.6313 84.8153 84.9697 85.2103 85.4279 85.8504 85.9624 86.0379 86.3731 86.5540 86.7062 86.9960 87.0761 87.1704 87.3809 87.5433 87.8104 87.9530 88.1045 88.2420 88.3809 88.5316 88.7781 88.9676 89.0459 89.2294 89.3734 89.6622 89.9734 90.0258 90.1837 90.4508 90.5267 90.7740 90.8130 90.9644 91.0235 91.3054 91.3436 91.5518 91.8384 91.9660 92.2565 92.5252 92.6905 92.8265 93.2559 93.5607 93.7962 94.0109 94.1464 94.2412 94.4719 94.7776 95.2009 95.4480 95.5765 95.8516 96.0403 96.3025 96.3095 96.7921 96.8819 96.9779 97.3250 97.4305 97.6683 98.1047 98.2970 98.4003 98.6503 98.7536 98.8179 98.9546 99.0350 99.3362 99.3498 99.3852 99.5984 99.8193 100.1020 100.1692 100.3877 100.6556 100.8761 101.2225 101.2940 101.5948 101.7370 102.1197 102.3380 102.5639 102.7590 102.9131 102.9718 103.2575 103.4283 103.5818 104.0423 104.3561 104.4890 104.6321 104.8883 104.9938 105.3334 105.4981 105.7250 106.2233 106.2481 106.4873 107.0441 107.3879 107.6108 107.7604 107.8668 108.1223 108.3602 108.6406 108.7404 108.9982 109.0688 109.3232 109.3748 109.8374 109.9810 110.2875 110.4812 110.5379 110.9258 111.1072 111.1723 111.2770 111.7056 111.8693 111.9771 112.1882 112.3486 112.5843 112.7314 112.7734 112.9959 113.1819 113.4187 113.6225 113.7191 113.9669 114.2243 114.3359 114.5649 114.7819 114.8765 115.0485 115.1637 115.3315 115.5026 115.7383 115.9297 116.0616 116.1789 116.4683 116.5457 116.6342 117.1378 117.3452 117.4640 117.6541 117.8440 118.0328 118.2589 118.4712 118.6935 119.0981 119.1488 119.1755 119.5432 119.6027 119.7567 120.2931 120.4660 120.7486 120.9490 121.2160 121.2565 121.4681 121.7958 121.9674 122.1418 122.3933 122.7729 122.9538 123.3367 123.6777 123.8230 123.9648 124.1924 124.3656 124.9552 125.0535 125.5826 125.6424 125.7097 126.3140 126.6974 126.8866 127.0578 127.4024 127.6290 127.8400 128.0370 128.5350 128.6174 128.8529 129.1660 129.2101 129.7763 130.1194 130.3298 130.4482 130.5715 130.7163 131.0300 131.0979 131.4327 131.7879 131.8172 132.0359 132.4772 132.5256 132.8561 133.0950 133.4111 133.7838 133.8747 134.0560 134.3595 134.6924 135.2050 135.3933 135.7904 136.1487 136.2208 136.4839 136.5240 136.8364 137.3893 137.6356 138.1645 138.3539 138.6283 138.9562 139.0392 139.4428 139.7557 139.9696 140.1004 140.4579 140.6360 141.0459 141.3457 141.4060 141.5780 142.0387 142.1670 142.3806 142.5460 142.7082 142.8927 143.0876 143.3053 143.4399 144.0780 144.4168 144.5472 144.9745 145.4013 145.6751 145.8308 146.1262 146.3362 146.3735 146.7716 147.0017 147.2721 147.3666 147.6188 147.9625 148.3919 148.6117 148.8429 149.1983 149.3487 149.3704 149.5684 149.8818 149.9823 150.2532 150.3746 150.4206 150.6476 150.9806 151.1794 151.3107 151.6215 151.7693 152.5438 152.6965 153.0524 153.1099 153.5493 153.7383 153.8114 154.0979 154.1386 154.8565 155.0400 155.4834 155.7890 155.9597 156.2442 156.7306 157.0169 157.1997 157.5143 157.6138 157.8996 158.4186 158.5297 158.6222 159.0666 159.3886 159.4701 159.7182 160.4345 160.4476 160.5738 160.7913 162.1627 162.6626 163.1518 163.4973 164.3115 166.2028 166.9070 168.2846 169.5509 173.2032 173.8847 174.6231 175.2640 176.1109 176.2398 177.0678 177.2060 177.6721 178.1031 178.4179 178.7609 180.5989 184.2246 185.4843 187.5716 188.4731 189.3045 190.1676 190.5314 190.9270 192.7499 193.1230 197.3794 198.3894 200.9716 201.5742 201.9155 205.1639 205.4588 206.8522 207.2600 208.8290 618.0108 631.1644 632.8424 634.4056 635.7683 637.3817 640.4061 643.0329 646.6554 646.7633 647.3433 648.2401 655.1570 890.4521 893.3254 906.9296 1201.1011 1203.8977 1204.7617 1205.6989 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 -0.348710 -0.348354 -0.405985 -0.403098 -0.257920 0.495026 0.542449 0.103033 -0.131392 -0.108922 -0.010006 0.127344 0.012451 -0.073971 -0.286578 -0.292945 0.011770 -0.036649 -0.271500 -0.238777 0.084732 0.077043 0.088872 0.074903 0.086817 0.189184 0.081593 0.095737 0.087650 0.098371 0.081261 0.084821 0.139137 0.101622 0.110867 0.127210 0.096375 0.109739 0.106801 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 8.3487 8.3484 8.4060 8.4031 7.2579 6.5050 6.4576 5.8970 6.1314 6.1089 6.0100 5.8727 5.9875 6.0740 6.2866 6.2929 5.9882 6.0366 6.2715 6.2388 0.9153 0.9230 0.9111 0.9251 0.9132 0.8108 0.9184 0.9043 0.9123 0.9016 0.9187 0.9152 0.8609 0.8984 0.8891 0.8728 0.9036 0.8903 0.8932 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 -0.3487 -0.3484 -0.4060 -0.4031 -0.2579 0.4950 0.5424 0.1030 -0.1314 -0.1089 -0.0100 0.1273 0.0125 -0.0740 -0.2866 -0.2929 0.0118 -0.0366 -0.2715 -0.2388 0.0847 0.0770 0.0889 0.0749 0.0868 0.1892 0.0816 0.0957 0.0877 0.0984 0.0813 0.0848 0.1391 0.1016 0.1109 0.1272 0.0964 0.1097 0.1068 1.8737 1.8733 1.8264 1.8611 3.1917 4.1603 4.1014 3.8783 3.8900 3.8331 4.2686 3.7054 3.8214 3.9104 3.9544 3.9501 3.7882 3.9559 3.9287 3.9116 1.0139 1.0023 1.0150 1.0184 1.0052 1.0422 0.9996 1.0040 0.9996 1.0050 1.0031 0.9985 1.0357 1.0051 0.9968 0.9937 1.0067 0.9921 0.9928 1.8737 1.8733 1.8264 1.8611 3.1917 4.1603 4.1014 3.8783 3.8900 3.8331 4.2686 3.7054 3.8214 3.9104 3.9544 3.9501 3.7882 3.9559 3.9287 3.9116 1.0139 1.0023 1.0150 1.0184 1.0052 1.0422 0.9996 1.0040 0.9996 1.0050 1.0031 0.9985 1.0357 1.0051 0.9968 0.9937 1.0067 0.9921 0.9928 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.2085 1.5696 1.5595 0.1704 1.4761 1.5330 0.8799 1.2733 0.9453 0.8983 1.0391 0.9506 0.9485 0.9972 0.9307 0.9948 1.0074 0.9160 0.9912 0.9967 1.2999 1.3182 1.4119 1.3472 1.3240 0.9562 0.9922 0.9994 0.9951 0.9965 0.9945 0.9923 1.5167 0.9520 0.9001 0.9862 0.9883 0.9801 0.9879 0.9932 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 -0.020772571 -971.931668561986 12.67984 -13.53872 -0.85888 3.36656 -2.53291 0.83364 8.37935 -7.26858 1.11077 1.63292 4.15055